2-[3-cyano-4-[(E)-2-[15-[4-(dihexylamino)-2-methoxyphenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

C74H77F3N6O2S2 — CID 171454976

IUPAC2-[3-cyano-4-[(E)-2-[15-[4-(dihexylamino)-2-methoxyphenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCCCc1ccc(-n2c3cc4c5sc(-c6ccc(N(CCCCCC)CCCCCC)cc6OC)cc5n(-c5ccc(CCCCCC)cc5)c4cc3c3sc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(c4ccccc4)C(F)(F)F)cc32)cc1
InChIInChI=1S/C74H77F3N6O2S2/c1-6-10-14-19-25-51-29-33-55(34-30-51)82-64-46-61-65(45-60(64)71-66(82)44-58(86-71)38-40-63-62(50-80)70(53(48-78)49-79)85-73(63,74(75,76)77)54-27-21-18-22-28-54)83(56-35-31-52(32-36-56)26-20-15-11-7-2)67-47-69(87-72(61)67)59-39-37-57(43-68(59)84-5)81(41-23-16-12-8-3)42-24-17-13-9-4/h18,21-22,27-40,43-47H,6-17,19-20,23-26,41-42H2,1-5H3/b40-38+
InChIKeyFSACMOXSNHUBIF-OGSMZCTISA-N
MW1203.60 g/mol
LogP21.51
Rot. Bonds28

About 2-[3-cyano-4-[(E)-2-[15-[4-(dihexylamino)-2-methoxyphenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile

2-[3-cyano-4-[(E)-2-[15-[4-(dihexylamino)-2-methoxyphenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (PubChem CID 171454976) has the molecular formula C74H77F3N6O2S2 and a molecular weight of 1203.60 g/mol. Its IUPAC name is 2-[3-cyano-4-[(E)-2-[15-[4-(dihexylamino)-2-methoxyphenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.

Molecular Properties

Compound Name2-[3-cyano-4-[(E)-2-[15-[4-(dihexylamino)-2-methoxyphenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
PubChem CID171454976
Molecular FormulaC74H77F3N6O2S2
Molecular Weight1203.60 g/mol
Exact Mass1202.55
IUPAC Name2-[3-cyano-4-[(E)-2-[15-[4-(dihexylamino)-2-methoxyphenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
SMILESCCCCCCc1ccc(-n2c3cc4c5sc(-c6ccc(N(CCCCCC)CCCCCC)cc6OC)cc5n(-c5ccc(CCCCCC)cc5)c4cc3c3sc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(c4ccccc4)C(F)(F)F)cc32)cc1
InChIInChI=1S/C74H77F3N6O2S2/c1-6-10-14-19-25-51-29-33-55(34-30-51)82-64-46-61-65(45-60(64)71-66(82)44-58(86-71)38-40-63-62(50-80)70(53(48-78)49-79)85-73(63,74(75,76)77)54-27-21-18-22-28-54)83(56-35-31-52(32-36-56)26-20-15-11-7-2)67-47-69(87-72(61)67)59-39-37-57(43-68(59)84-5)81(41-23-16-12-8-3)42-24-17-13-9-4/h18,21-22,27-40,43-47H,6-17,19-20,23-26,41-42H2,1-5H3/b40-38+
InChIKeyFSACMOXSNHUBIF-OGSMZCTISA-N
XLogP21.51
TPSA102.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds28
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001203.60
LogP ≤ 521.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze 2-[3-cyano-4-[(E)-2-[15-[4-(dihexylamino)-2-methoxyphenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile with MolForge

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Related Compounds

2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)phenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 171455005
2-[3-cyano-4-[(E)-2-[15-[4-(dimethylamino)-2-phenylmethoxyphenyl]-9,18-dihexyl-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5-methyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile
CID 171455081
13,26-Bis(4-octoxyphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene
CID 58339936
13,26-Bis(4-hexoxyphenyl)-5,18-dithia-13,26-diazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-1(16),2,4(12),6,8,10,14,17(25),19,21,23-undecaene
CID 58339968
9-Dibenzothiophen-2-yl-3,6-bis(4-methoxycarbazol-9-yl)carbazole
CID 89505302
2-[3-[4-[9-(9-Phenylcarbazol-3-yl)carbazol-4-yl]oxycarbazol-9-yl]phenyl]-[1]benzothiolo[3,2-b]pyridine
CID 89850241
N-(9,9-dimethylfluoren-2-yl)-N-[3-(5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaen-4-yl)phenyl]-5a,9a-dihydrodibenzofuran-1-amine
CID 163298517
N-dibenzothiophen-1-yl-9-[(3Z)-hexa-3,5-dienyl]-N-[(2Z,4Z)-6-methylidene-1-benzoxocin-7-yl]-7-phenylcarbazol-3-amine
CID 166957212
Dibenzyl 6,15-bis[5-(dicyanomethylideneamino)-3-methoxythiophen-2-yl]-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene-9,18-dicarboxylate
CID 167050721
N-(9,9-dimethylfluoren-2-yl)-N-[4-(5-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),3,7,9,11(18),12,14,16-octaen-4-yl)phenyl]-5a,9a-dihydrodibenzofuran-1-amine
CID 167072153
2-[3-cyano-4-[15-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1,3(10),4(8),6,11,13(17),15-heptaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 171454971
2-[3-cyano-4-[14-[(E)-2-[4-(dimethylamino)-2-phenylmethoxyphenyl]ethenyl]-10-(4-hexylphenyl)-3,7,13,17-tetrathia-10-azapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-5,5-dimethylfuran-2-ylidene]propanedinitrile
CID 171455087

Frequently Asked Questions

What is the IUPAC name of 2-[3-cyano-4-[(E)-2-[15-[4-(dihexylamino)-2-methoxyphenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The IUPAC name of 2-[3-cyano-4-[(E)-2-[15-[4-(dihexylamino)-2-methoxyphenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile (CID 171454976) is 2-[3-cyano-4-[(E)-2-[15-[4-(dihexylamino)-2-methoxyphenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile.
What is the SMILES notation for 2-[3-cyano-4-[(E)-2-[15-[4-(dihexylamino)-2-methoxyphenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The canonical SMILES for 2-[3-cyano-4-[(E)-2-[15-[4-(dihexylamino)-2-methoxyphenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is CCCCCCc1ccc(-n2c3cc4c5sc(-c6ccc(N(CCCCCC)CCCCCC)cc6OC)cc5n(-c5ccc(CCCCCC)cc5)c4cc3c3sc(/C=C/C4=C(C#N)C(=C(C#N)C#N)OC4(c4ccccc4)C(F)(F)F)cc32)cc1.
What is the InChIKey of 2-[3-cyano-4-[(E)-2-[15-[4-(dihexylamino)-2-methoxyphenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
The InChIKey is FSACMOXSNHUBIF-OGSMZCTISA-N. The full InChI is InChI=1S/C74H77F3N6O2S2/c1-6-10-14-19-25-51-29-33-55(34-30-51)82-64-46-61-65(45-60(64)71-66(82)44-58(86-71)38-40-63-62(50-80)70(53(48-78)49-79)85-73(63,74(75,76)77)54-27-21-18-22-28-54)83(56-35-31-52(32-36-56)26-20-15-11-7-2)67-47-69(87-72(61)67)59-39-37-57(43-68(59)84-5)81(41-23-16-12-8-3)42-24-17-13-9-4/h18,21-22,27-40,43-47H,6-17,19-20,23-26,41-42H2,1-5H3/b40-38+.
What are the key properties of 2-[3-cyano-4-[(E)-2-[15-[4-(dihexylamino)-2-methoxyphenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile?
2-[3-cyano-4-[(E)-2-[15-[4-(dihexylamino)-2-methoxyphenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile has a molecular weight of 1203.60 g/mol, XLogP of 21.51, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyano-4-[(E)-2-[15-[4-(dihexylamino)-2-methoxyphenyl]-9,18-bis(4-hexylphenyl)-5,14-dithia-9,18-diazapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaen-6-yl]ethenyl]-5-phenyl-5-(trifluoromethyl)furan-2-ylidene]propanedinitrile is sourced from PubChem (CID 171454976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).