(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-4-yl)methylidene]-27-[isocyano(pyridin-4-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-4-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile

C198H99F6N15S3 — CID 159383390

IUPAC(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-4-yl)methylidene]-27-[isocyano(pyridin-4-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-4-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile
SMILES[C-]#[N+]/C(=C1/c2ccccc2-c2c1c1c(c3c2/C(=C(\C#N)c2cccs2)c2ccccc2-3)/C(=C(\C#N)c2cccs2)c2ccccc2-1)c1cccs1.[C-]#[N+]/C(=C1/c2ccccc2-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)c1ccc(C)cc1)-c1ccccc1/C3=C(/C#N)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.[C-]#[N+]/C(=C1/c2ccccc2-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)c1ccccc1)-c1ccccc1/C3=C(/C#N)c1ccccc1)c1ccccc1.[C-]#[N+]/C(=C1/c2ccccc2-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)c1ccncc1)-c1ccccc1/C3=C(/C#N)c1ccncc1)c1ccncc1
InChIInChI=1S/C54H27F6N3.C51H27N3.C48H24N6.C45H21N3S3/c1-29-15-17-30(18-16-29)41(27-61)43-36-10-4-6-12-38(36)46-49(43)45-37-11-5-3-9-35(37)44(42(28-62)31-19-23-33(24-20-31)53(55,56)57)50(45)47-39-13-7-8-14-40(39)48(51(46)47)52(63-2)32-21-25-34(26-22-32)54(58,59)60;1-54-51(33-21-9-4-10-22-33)47-39-28-16-15-27-38(39)46-49-42(40(29-52)31-17-5-2-6-18-31)34-23-11-13-25-36(34)44(49)48-43(41(30-53)32-19-7-3-8-20-32)35-24-12-14-26-37(35)45(48)50(46)47;1-51-48(30-18-24-54-25-19-30)44-36-13-7-6-12-35(36)43-46-39(37(26-49)28-14-20-52-21-15-28)31-8-2-4-10-33(31)41(46)45-40(38(27-50)29-16-22-53-23-17-29)32-9-3-5-11-34(32)42(45)47(43)44;1-48-45(35-19-10-22-51-35)41-30-16-7-6-15-29(30)40-43-36(31(23-46)33-17-8-20-49-33)25-11-2-4-13-27(25)38(43)42-37(32(24-47)34-18-9-21-50-34)26-12-3-5-14-28(26)39(42)44(40)41/h3-26H,1H3;2-28H;2-25H;2-22H/b43-41+,44-42+,52-48-;42-40+,43-41+,51-47-;39-37+,40-38+,48-44-;36-31+,37-32+,45-41-
InChIKeyLLEPRMBWEINVOS-IPHKCUGUSA-N
MW2898.26 g/mol
LogP50.43
Rot. Bonds12

About (2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-4-yl)methylidene]-27-[isocyano(pyridin-4-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-4-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile

(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-4-yl)methylidene]-27-[isocyano(pyridin-4-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-4-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile (PubChem CID 159383390) has the molecular formula C198H99F6N15S3 and a molecular weight of 2898.26 g/mol. Its IUPAC name is (2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-4-yl)methylidene]-27-[isocyano(pyridin-4-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-4-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile.

Molecular Properties

Compound Name(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-4-yl)methylidene]-27-[isocyano(pyridin-4-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-4-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile
PubChem CID159383390
Molecular FormulaC198H99F6N15S3
Molecular Weight2898.26 g/mol
Exact Mass2895.73
IUPAC Name(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-4-yl)methylidene]-27-[isocyano(pyridin-4-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-4-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile
SMILES[C-]#[N+]/C(=C1/c2ccccc2-c2c1c1c(c3c2/C(=C(\C#N)c2cccs2)c2ccccc2-3)/C(=C(\C#N)c2cccs2)c2ccccc2-1)c1cccs1.[C-]#[N+]/C(=C1/c2ccccc2-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)c1ccc(C)cc1)-c1ccccc1/C3=C(/C#N)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.[C-]#[N+]/C(=C1/c2ccccc2-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)c1ccccc1)-c1ccccc1/C3=C(/C#N)c1ccccc1)c1ccccc1.[C-]#[N+]/C(=C1/c2ccccc2-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)c1ccncc1)-c1ccccc1/C3=C(/C#N)c1ccncc1)c1ccncc1
InChIInChI=1S/C54H27F6N3.C51H27N3.C48H24N6.C45H21N3S3/c1-29-15-17-30(18-16-29)41(27-61)43-36-10-4-6-12-38(36)46-49(43)45-37-11-5-3-9-35(37)44(42(28-62)31-19-23-33(24-20-31)53(55,56)57)50(45)47-39-13-7-8-14-40(39)48(51(46)47)52(63-2)32-21-25-34(26-22-32)54(58,59)60;1-54-51(33-21-9-4-10-22-33)47-39-28-16-15-27-38(39)46-49-42(40(29-52)31-17-5-2-6-18-31)34-23-11-13-25-36(34)44(49)48-43(41(30-53)32-19-7-3-8-20-32)35-24-12-14-26-37(35)45(48)50(46)47;1-51-48(30-18-24-54-25-19-30)44-36-13-7-6-12-35(36)43-46-39(37(26-49)28-14-20-52-21-15-28)31-8-2-4-10-33(31)41(46)45-40(38(27-50)29-16-22-53-23-17-29)32-9-3-5-11-34(32)42(45)47(43)44;1-48-45(35-19-10-22-51-35)41-30-16-7-6-15-29(30)40-43-36(31(23-46)33-17-8-20-49-33)25-11-2-4-13-27(25)38(43)42-37(32(24-47)34-18-9-21-50-34)26-12-3-5-14-28(26)39(42)44(40)41/h3-26H,1H3;2-28H;2-25H;2-22H/b43-41+,44-42+,52-48-;42-40+,43-41+,51-47-;39-37+,40-38+,48-44-;36-31+,37-32+,45-41-
InChIKeyLLEPRMBWEINVOS-IPHKCUGUSA-N
XLogP50.43
TPSA246.43 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms222
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002898.26
LogP ≤ 550.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Analyze (2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-4-yl)methylidene]-27-[isocyano(pyridin-4-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-4-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-4-yl)methylidene]-27-[isocyano(pyridin-4-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-4-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile?
The IUPAC name of (2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-4-yl)methylidene]-27-[isocyano(pyridin-4-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-4-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile (CID 159383390) is (2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-4-yl)methylidene]-27-[isocyano(pyridin-4-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-4-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile.
What is the SMILES notation for (2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-4-yl)methylidene]-27-[isocyano(pyridin-4-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-4-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile?
The canonical SMILES for (2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-4-yl)methylidene]-27-[isocyano(pyridin-4-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-4-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile is [C-]#[N+]/C(=C1/c2ccccc2-c2c1c1c(c3c2/C(=C(\C#N)c2cccs2)c2ccccc2-3)/C(=C(\C#N)c2cccs2)c2ccccc2-1)c1cccs1.[C-]#[N+]/C(=C1/c2ccccc2-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)c1ccc(C)cc1)-c1ccccc1/C3=C(/C#N)c1ccc(C(F)(F)F)cc1)c1ccc(C(F)(F)F)cc1.[C-]#[N+]/C(=C1/c2ccccc2-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)c1ccccc1)-c1ccccc1/C3=C(/C#N)c1ccccc1)c1ccccc1.[C-]#[N+]/C(=C1/c2ccccc2-c2c3c(c4c(c21)-c1ccccc1/C4=C(/C#N)c1ccncc1)-c1ccccc1/C3=C(/C#N)c1ccncc1)c1ccncc1.
What is the InChIKey of (2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-4-yl)methylidene]-27-[isocyano(pyridin-4-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-4-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile?
The InChIKey is LLEPRMBWEINVOS-IPHKCUGUSA-N. The full InChI is InChI=1S/C54H27F6N3.C51H27N3.C48H24N6.C45H21N3S3/c1-29-15-17-30(18-16-29)41(27-61)43-36-10-4-6-12-38(36)46-49(43)45-37-11-5-3-9-35(37)44(42(28-62)31-19-23-33(24-20-31)53(55,56)57)50(45)47-39-13-7-8-14-40(39)48(51(46)47)52(63-2)32-21-25-34(26-22-32)54(58,59)60;1-54-51(33-21-9-4-10-22-33)47-39-28-16-15-27-38(39)46-49-42(40(29-52)31-17-5-2-6-18-31)34-23-11-13-25-36(34)44(49)48-43(41(30-53)32-19-7-3-8-20-32)35-24-12-14-26-37(35)45(48)50(46)47;1-51-48(30-18-24-54-25-19-30)44-36-13-7-6-12-35(36)43-46-39(37(26-49)28-14-20-52-21-15-28)31-8-2-4-10-33(31)41(46)45-40(38(27-50)29-16-22-53-23-17-29)32-9-3-5-11-34(32)42(45)47(43)44;1-48-45(35-19-10-22-51-35)41-30-16-7-6-15-29(30)40-43-36(31(23-46)33-17-8-20-49-33)25-11-2-4-13-27(25)38(43)42-37(32(24-47)34-18-9-21-50-34)26-12-3-5-14-28(26)39(42)44(40)41/h3-26H,1H3;2-28H;2-25H;2-22H/b43-41+,44-42+,52-48-;42-40+,43-41+,51-47-;39-37+,40-38+,48-44-;36-31+,37-32+,45-41-.
What are the key properties of (2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-4-yl)methylidene]-27-[isocyano(pyridin-4-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-4-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile?
(2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-4-yl)methylidene]-27-[isocyano(pyridin-4-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-4-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile has a molecular weight of 2898.26 g/mol, XLogP of 50.43, 12 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[(18Z,27Z)-18-[cyano(phenyl)methylidene]-27-[isocyano(phenyl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-phenylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano(pyridin-4-yl)methylidene]-27-[isocyano(pyridin-4-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-pyridin-4-ylacetonitrile;(2E)-2-[(18E,27Z)-18-[cyano(thiophen-2-yl)methylidene]-27-[isocyano(thiophen-2-yl)methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-thiophen-2-ylacetonitrile;(2Z)-2-[(18Z,27Z)-18-[cyano-[4-(trifluoromethyl)phenyl]methylidene]-27-[isocyano-[4-(trifluoromethyl)phenyl]methylidene]-9-heptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaenylidene]-2-(4-methylphenyl)acetonitrile is sourced from PubChem (CID 159383390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).