(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,21-dimethyl-7,23-bis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-23-(3-fluoro-4-methylphenyl)-9-[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile

C122H47F13N22 — CID 159124144

IUPAC(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,21-dimethyl-7,23-bis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-23-(3-fluoro-4-methylphenyl)-9-[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)c(F)c3)ccc2-c2cc3cc4nc5c(cc4cc3nc21)-c1ccc(-c2ccc(C)c(F)c2)cc1/C5=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(C(F)(F)F)cc(C)c2-c2nc3cc4nc5c(nc4cc3nc21)-c1c(cc(C)cc1C(F)(F)F)/C5=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(F)ccc2-c2nc3c(-c4ccccc4)c4nc5c(nc4c(-c4ccccc4)c3nc21)-c1ccc(F)cc1/C5=C(/C#N)[N+]#[C-]
InChIInChI=1S/C46H19F5N6.C42H16F2N8.C34H12F6N8/c1-22-4-5-25(16-36(22)47)23-6-9-29-31(12-23)42(40(20-52)54-2)44-33(29)14-27-18-39-28(19-38(27)56-44)15-34-30-10-7-24(26-8-11-35(37(48)17-26)46(49,50)51)13-32(30)43(45(34)57-39)41(21-53)55-3;1-47-29(19-45)33-27-17-23(43)13-15-25(27)35-41(33)51-39-31(21-9-5-3-6-10-21)38-40(32(37(39)49-35)22-11-7-4-8-12-22)52-42-34(30(20-46)48-2)28-18-24(44)14-16-26(28)36(42)50-38;1-13-5-16-26(18(6-13)34(38,39)40)30-32(27(16)23(11-41)43-3)48-22-9-19-21(10-20(22)46-30)47-31-28(24(12-42)44-4)17-8-15(33(35,36)37)7-14(2)25(17)29(31)45-19/h4-19H,1H3;3-18H;5-10H,1-2H3/b42-40+,43-41-;33-29-,34-30+;27-23+,28-24-
InChIKeyKGBNDLFNSQOEKJ-QAAKWLCPSA-N
MW2067.85 g/mol
LogP30.23
Rot. Bonds4

About (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,21-dimethyl-7,23-bis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-23-(3-fluoro-4-methylphenyl)-9-[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile

(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,21-dimethyl-7,23-bis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-23-(3-fluoro-4-methylphenyl)-9-[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile (PubChem CID 159124144) has the molecular formula C122H47F13N22 and a molecular weight of 2067.85 g/mol. Its IUPAC name is (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,21-dimethyl-7,23-bis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-23-(3-fluoro-4-methylphenyl)-9-[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,21-dimethyl-7,23-bis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-23-(3-fluoro-4-methylphenyl)-9-[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile
PubChem CID159124144
Molecular FormulaC122H47F13N22
Molecular Weight2067.85 g/mol
Exact Mass2066.41
IUPAC Name(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,21-dimethyl-7,23-bis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-23-(3-fluoro-4-methylphenyl)-9-[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)c(F)c3)ccc2-c2cc3cc4nc5c(cc4cc3nc21)-c1ccc(-c2ccc(C)c(F)c2)cc1/C5=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(C(F)(F)F)cc(C)c2-c2nc3cc4nc5c(nc4cc3nc21)-c1c(cc(C)cc1C(F)(F)F)/C5=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(F)ccc2-c2nc3c(-c4ccccc4)c4nc5c(nc4c(-c4ccccc4)c3nc21)-c1ccc(F)cc1/C5=C(/C#N)[N+]#[C-]
InChIInChI=1S/C46H19F5N6.C42H16F2N8.C34H12F6N8/c1-22-4-5-25(16-36(22)47)23-6-9-29-31(12-23)42(40(20-52)54-2)44-33(29)14-27-18-39-28(19-38(27)56-44)15-34-30-10-7-24(26-8-11-35(37(48)17-26)46(49,50)51)13-32(30)43(45(34)57-39)41(21-53)55-3;1-47-29(19-45)33-27-17-23(43)13-15-25(27)35-41(33)51-39-31(21-9-5-3-6-10-21)38-40(32(37(39)49-35)22-11-7-4-8-12-22)52-42-34(30(20-46)48-2)28-18-24(44)14-16-26(28)36(42)50-38;1-13-5-16-26(18(6-13)34(38,39)40)30-32(27(16)23(11-41)43-3)48-22-9-19-21(10-20(22)46-30)47-31-28(24(12-42)44-4)17-8-15(33(35,36)37)7-14(2)25(17)29(31)45-19/h4-19H,1H3;3-18H;5-10H,1-2H3/b42-40+,43-41-;33-29-,34-30+;27-23+,28-24-
InChIKeyKGBNDLFNSQOEKJ-QAAKWLCPSA-N
XLogP30.23
TPSA297.80 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds4
Heavy Atoms157
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002067.85
LogP ≤ 530.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,21-dimethyl-7,23-bis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-23-(3-fluoro-4-methylphenyl)-9-[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,21-dimethyl-7,23-bis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-23-(3-fluoro-4-methylphenyl)-9-[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,21-dimethyl-7,23-bis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-23-(3-fluoro-4-methylphenyl)-9-[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile (CID 159124144) is (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,21-dimethyl-7,23-bis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-23-(3-fluoro-4-methylphenyl)-9-[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,21-dimethyl-7,23-bis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-23-(3-fluoro-4-methylphenyl)-9-[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,21-dimethyl-7,23-bis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-23-(3-fluoro-4-methylphenyl)-9-[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1/c2cc(-c3ccc(C(F)(F)F)c(F)c3)ccc2-c2cc3cc4nc5c(cc4cc3nc21)-c1ccc(-c2ccc(C)c(F)c2)cc1/C5=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(C(F)(F)F)cc(C)c2-c2nc3cc4nc5c(nc4cc3nc21)-c1c(cc(C)cc1C(F)(F)F)/C5=C(/C#N)[N+]#[C-].[C-]#[N+]/C(C#N)=C1/c2cc(F)ccc2-c2nc3c(-c4ccccc4)c4nc5c(nc4c(-c4ccccc4)c3nc21)-c1ccc(F)cc1/C5=C(/C#N)[N+]#[C-].
What is the InChIKey of (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,21-dimethyl-7,23-bis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-23-(3-fluoro-4-methylphenyl)-9-[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile?
The InChIKey is KGBNDLFNSQOEKJ-QAAKWLCPSA-N. The full InChI is InChI=1S/C46H19F5N6.C42H16F2N8.C34H12F6N8/c1-22-4-5-25(16-36(22)47)23-6-9-29-31(12-23)42(40(20-52)54-2)44-33(29)14-27-18-39-28(19-38(27)56-44)15-34-30-10-7-24(26-8-11-35(37(48)17-26)46(49,50)51)13-32(30)43(45(34)57-39)41(21-53)55-3;1-47-29(19-45)33-27-17-23(43)13-15-25(27)35-41(33)51-39-31(21-9-5-3-6-10-21)38-40(32(37(39)49-35)22-11-7-4-8-12-22)52-42-34(30(20-46)48-2)28-18-24(44)14-16-26(28)36(42)50-38;1-13-5-16-26(18(6-13)34(38,39)40)30-32(27(16)23(11-41)43-3)48-22-9-19-21(10-20(22)46-30)47-31-28(24(12-42)44-4)17-8-15(33(35,36)37)7-14(2)25(17)29(31)45-19/h4-19H,1H3;3-18H;5-10H,1-2H3/b42-40+,43-41-;33-29-,34-30+;27-23+,28-24-.
What are the key properties of (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,21-dimethyl-7,23-bis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-23-(3-fluoro-4-methylphenyl)-9-[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile?
(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,21-dimethyl-7,23-bis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-23-(3-fluoro-4-methylphenyl)-9-[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile has a molecular weight of 2067.85 g/mol, XLogP of 30.23, 4 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,23-difluoro-2,16-diphenyl-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(17),2,4,6(11),7,9,13,15,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2E)-2-[(26Z)-26-[cyano(isocyano)methylidene]-9,21-dimethyl-7,23-bis(trifluoromethyl)-4,14,18,28-tetrazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1,3(15),4,6(11),7,9,13,16,18,20(25),21,23,27-tridecaen-12-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[(26E)-26-[cyano(isocyano)methylidene]-23-(3-fluoro-4-methylphenyl)-9-[3-fluoro-4-(trifluoromethyl)phenyl]-14,28-diazaheptacyclo[15.11.0.03,15.05,13.06,11.019,27.020,25]octacosa-1(28),2,4,6(11),7,9,13,15,17,19(27),20(25),21,23-tridecaen-12-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 159124144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).