3-isocyano-2,5-diphenyl-4-(3-phenylcarbazol-9-yl)-6-(10-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile

C68H38N4S2 — CID 172519441

About 3-isocyano-2,5-diphenyl-4-(3-phenylcarbazol-9-yl)-6-(10-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile

3-isocyano-2,5-diphenyl-4-(3-phenylcarbazol-9-yl)-6-(10-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile (PubChem CID 172519441) has the molecular formula C68H38N4S2 and a molecular weight of 975.21 g/mol. Its IUPAC name is 3-isocyano-2,5-diphenyl-4-(3-phenylcarbazol-9-yl)-6-(10-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile.

Molecular Properties

• Compound Name: 3-isocyano-2,5-diphenyl-4-(3-phenylcarbazol-9-yl)-6-(10-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile
• PubChem CID: 172519441
• Molecular Formula: C68H38N4S2
• Molecular Weight: 975.21 g/mol
• Exact Mass: 974.25
• IUPAC Name: 3-isocyano-2,5-diphenyl-4-(3-phenylcarbazol-9-yl)-6-(10-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile
• SMILES: [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3c(ccc4c5ccccc5sc43)c3ccc4c5cccc(-c6ccccc6)c5sc4c32)c(-c2ccccc2)c1-n1c2ccccc2c2cc(-c3ccccc3)ccc21
• InChI: InChI=1S/C68H38N4S2/c1-70-61-59(43-23-10-4-11-24-43)55(40-69)62(60(44-25-12-5-13-26-44)65(61)71-56-31-16-14-27-47(56)54-39-45(33-38-57(54)71)41-19-6-2-7-20-41)72-63-49(34-36-52-48-28-15-17-32-58(48)73-67(52)63)50-35-37-53-51-30-18-29-46(42-21-8-3-9-22-42)66(51)74-68(53)64(50)72/h2-39H
• InChIKey: FHXMTGDPDSSMEI-UHFFFAOYSA-N
• XLogP: 19.71
• TPSA: 38.01 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.21
LogP ≤ 5	19.71
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 3-isocyano-2,5-diphenyl-4-(3-phenylcarbazol-9-yl)-6-(10-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile?

The IUPAC name of 3-isocyano-2,5-diphenyl-4-(3-phenylcarbazol-9-yl)-6-(10-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile (CID 172519441) is 3-isocyano-2,5-diphenyl-4-(3-phenylcarbazol-9-yl)-6-(10-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile.

What is the SMILES notation for 3-isocyano-2,5-diphenyl-4-(3-phenylcarbazol-9-yl)-6-(10-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile?

The canonical SMILES for 3-isocyano-2,5-diphenyl-4-(3-phenylcarbazol-9-yl)-6-(10-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile is [C-]#[N+]c1c(-c2ccccc2)c(C#N)c(-n2c3c(ccc4c5ccccc5sc43)c3ccc4c5cccc(-c6ccccc6)c5sc4c32)c(-c2ccccc2)c1-n1c2ccccc2c2cc(-c3ccccc3)ccc21.

What is the InChIKey of 3-isocyano-2,5-diphenyl-4-(3-phenylcarbazol-9-yl)-6-(10-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile?

The InChIKey is FHXMTGDPDSSMEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H38N4S2/c1-70-61-59(43-23-10-4-11-24-43)55(40-69)62(60(44-25-12-5-13-26-44)65(61)71-56-31-16-14-27-47(56)54-39-45(33-38-57(54)71)41-19-6-2-7-20-41)72-63-49(34-36-52-48-28-15-17-32-58(48)73-67(52)63)50-35-37-53-51-30-18-29-46(42-21-8-3-9-22-42)66(51)74-68(53)64(50)72/h2-39H.

What are the key properties of 3-isocyano-2,5-diphenyl-4-(3-phenylcarbazol-9-yl)-6-(10-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile?

3-isocyano-2,5-diphenyl-4-(3-phenylcarbazol-9-yl)-6-(10-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile has a molecular weight of 975.21 g/mol, XLogP of 19.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-isocyano-2,5-diphenyl-4-(3-phenylcarbazol-9-yl)-6-(10-phenyl-12,18-dithia-15-azaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6(11),7,9,17(25),19,21,23,26-dodecaen-15-yl)benzonitrile is sourced from PubChem (CID 172519441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).