4-carbazol-9-yl-2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile

C80H46N4S2 — CID 172519380

About 4-carbazol-9-yl-2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile

4-carbazol-9-yl-2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile (PubChem CID 172519380) has the molecular formula C80H46N4S2 and a molecular weight of 1127.41 g/mol. Its IUPAC name is 4-carbazol-9-yl-2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile.

Molecular Properties

• Compound Name: 4-carbazol-9-yl-2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile
• PubChem CID: 172519380
• Molecular Formula: C80H46N4S2
• Molecular Weight: 1127.41 g/mol
• Exact Mass: 1126.32
• IUPAC Name: 4-carbazol-9-yl-2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile
• SMILES: [C-]#[N+]c1c(-c2cccc(-c3ccccc3)c2)c(C#N)c(-n2c3c4sc5ccccc5c4cc(-c4ccccc4)c3c3c(-c4ccccc4)cc4c5ccccc5sc4c32)c(-c2cccc(-c3ccccc3)c2)c1-n1c2ccccc2c2ccccc21
• InChI: InChI=1S/C80H46N4S2/c1-82-74-70(55-34-22-32-53(44-55)49-24-6-2-7-25-49)65(48-81)75(71(56-35-23-33-54(45-56)50-26-8-3-9-27-50)76(74)83-66-40-18-14-36-57(66)58-37-15-19-41-67(58)83)84-77-72(61(51-28-10-4-11-29-51)46-63-59-38-16-20-42-68(59)85-79(63)77)73-62(52-30-12-5-13-31-52)47-64-60-39-17-21-43-69(60)86-80(64)78(73)84/h2-47H
• InChIKey: GUAQGSXQMLOHGH-UHFFFAOYSA-N
• XLogP: 23.04
• TPSA: 38.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1127.41
LogP ≤ 5	23.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-carbazol-9-yl-2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile?

The IUPAC name of 4-carbazol-9-yl-2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile (CID 172519380) is 4-carbazol-9-yl-2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile.

What is the SMILES notation for 4-carbazol-9-yl-2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile?

The canonical SMILES for 4-carbazol-9-yl-2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile is [C-]#[N+]c1c(-c2cccc(-c3ccccc3)c2)c(C#N)c(-n2c3c4sc5ccccc5c4cc(-c4ccccc4)c3c3c(-c4ccccc4)cc4c5ccccc5sc4c32)c(-c2cccc(-c3ccccc3)c2)c1-n1c2ccccc2c2ccccc21.

What is the InChIKey of 4-carbazol-9-yl-2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile?

The InChIKey is GUAQGSXQMLOHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H46N4S2/c1-82-74-70(55-34-22-32-53(44-55)49-24-6-2-7-25-49)65(48-81)75(71(56-35-23-33-54(45-56)50-26-8-3-9-27-50)76(74)83-66-40-18-14-36-57(66)58-37-15-19-41-67(58)83)84-77-72(61(51-28-10-4-11-29-51)46-63-59-38-16-20-42-68(59)85-79(63)77)73-62(52-30-12-5-13-31-52)47-64-60-39-17-21-43-69(60)86-80(64)78(73)84/h2-47H.

What are the key properties of 4-carbazol-9-yl-2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile?

4-carbazol-9-yl-2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile has a molecular weight of 1127.41 g/mol, XLogP of 23.04, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-carbazol-9-yl-2-(3,27-diphenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(27),2,4,6,8,10,13,16,19,21,23,25-dodecaen-15-yl)-5-isocyano-3,6-bis(3-phenylphenyl)benzonitrile is sourced from PubChem (CID 172519380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).