9-[18-carbazol-9-yl-12-(3-cyanocarbazol-9-yl)-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-yl]carbazole-3-carbonitrile

C74H41BN6S2 — CID 174046736

About 9-[18-carbazol-9-yl-12-(3-cyanocarbazol-9-yl)-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-yl]carbazole-3-carbonitrile

9-[18-carbazol-9-yl-12-(3-cyanocarbazol-9-yl)-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-yl]carbazole-3-carbonitrile (PubChem CID 174046736) has the molecular formula C74H41BN6S2 and a molecular weight of 1089.13 g/mol. Its IUPAC name is 9-[18-carbazol-9-yl-12-(3-cyanocarbazol-9-yl)-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-yl]carbazole-3-carbonitrile.

Molecular Properties

• Compound Name: 9-[18-carbazol-9-yl-12-(3-cyanocarbazol-9-yl)-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-yl]carbazole-3-carbonitrile
• PubChem CID: 174046736
• Molecular Formula: C74H41BN6S2
• Molecular Weight: 1089.13 g/mol
• Exact Mass: 1088.29
• IUPAC Name: 9-[18-carbazol-9-yl-12-(3-cyanocarbazol-9-yl)-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-yl]carbazole-3-carbonitrile
• SMILES: N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)Sc1cc(-n3c4ccccc4c4ccccc43)cc3c1B2c1c(cc(-n2c4ccccc4c4cc(C#N)ccc42)c2c1sc1ccccc12)N3c1ccccc1-c1ccccc1
• InChI: InChI=1S/C74H41BN6S2/c76-42-44-30-34-63-55(36-44)52-21-7-13-27-61(52)78(63)47-32-33-57-69(39-47)82-70-40-48(79-59-25-11-5-19-50(59)51-20-6-12-26-60(51)79)38-66-72(70)75(57)73-67(81(66)58-24-10-4-18-49(58)46-16-2-1-3-17-46)41-65(71-54-23-9-15-29-68(54)83-74(71)73)80-62-28-14-8-22-53(62)56-37-45(43-77)31-35-64(56)80/h1-41H
• InChIKey: HVQKJTJMPXSSKU-UHFFFAOYSA-N
• XLogP: 17.52
• TPSA: 65.61 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1089.13
LogP ≤ 5	17.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[18-carbazol-9-yl-12-(3-cyanocarbazol-9-yl)-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-yl]carbazole-3-carbonitrile?

The IUPAC name of 9-[18-carbazol-9-yl-12-(3-cyanocarbazol-9-yl)-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-yl]carbazole-3-carbonitrile (CID 174046736) is 9-[18-carbazol-9-yl-12-(3-cyanocarbazol-9-yl)-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-yl]carbazole-3-carbonitrile.

What is the SMILES notation for 9-[18-carbazol-9-yl-12-(3-cyanocarbazol-9-yl)-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-yl]carbazole-3-carbonitrile?

The canonical SMILES for 9-[18-carbazol-9-yl-12-(3-cyanocarbazol-9-yl)-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-yl]carbazole-3-carbonitrile is N#Cc1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)Sc1cc(-n3c4ccccc4c4ccccc43)cc3c1B2c1c(cc(-n2c4ccccc4c4cc(C#N)ccc42)c2c1sc1ccccc12)N3c1ccccc1-c1ccccc1.

What is the InChIKey of 9-[18-carbazol-9-yl-12-(3-cyanocarbazol-9-yl)-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-yl]carbazole-3-carbonitrile?

The InChIKey is HVQKJTJMPXSSKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H41BN6S2/c76-42-44-30-34-63-55(36-44)52-21-7-13-27-61(52)78(63)47-32-33-57-69(39-47)82-70-40-48(79-59-25-11-5-19-50(59)51-20-6-12-26-60(51)79)38-66-72(70)75(57)73-67(81(66)58-24-10-4-18-49(58)46-16-2-1-3-17-46)41-65(71-54-23-9-15-29-68(54)83-74(71)73)80-62-28-14-8-22-53(62)56-37-45(43-77)31-35-64(56)80/h1-41H.

What are the key properties of 9-[18-carbazol-9-yl-12-(3-cyanocarbazol-9-yl)-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-yl]carbazole-3-carbonitrile?

9-[18-carbazol-9-yl-12-(3-cyanocarbazol-9-yl)-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-yl]carbazole-3-carbonitrile has a molecular weight of 1089.13 g/mol, XLogP of 17.52, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[18-carbazol-9-yl-12-(3-cyanocarbazol-9-yl)-15-(2-phenylphenyl)-4,21-dithia-15-aza-1-boraheptacyclo[14.11.1.02,14.03,11.05,10.020,28.022,27]octacosa-2(14),3(11),5,7,9,12,16(28),17,19,22(27),23,25-dodecaen-24-yl]carbazole-3-carbonitrile is sourced from PubChem (CID 174046736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).