15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,12,28-tetraphenyl-22-(2-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-25-amine

C78H51B2N5S — CID 164732756

About 15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,12,28-tetraphenyl-22-(2-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-25-amine

15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,12,28-tetraphenyl-22-(2-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-25-amine (PubChem CID 164732756) has the molecular formula C78H51B2N5S and a molecular weight of 1120.04 g/mol. Its IUPAC name is 15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,12,28-tetraphenyl-22-(2-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-25-amine.

Molecular Properties

• Compound Name: 15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,12,28-tetraphenyl-22-(2-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-25-amine
• PubChem CID: 164732756
• Molecular Formula: C78H51B2N5S
• Molecular Weight: 1120.04 g/mol
• Exact Mass: 1119.46
• IUPAC Name: 15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,12,28-tetraphenyl-22-(2-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-25-amine
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1cc3c(cc1S2)N(c1ccccc1-c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1ccccc1N2c1ccccc1
• InChI: InChI=1S/C78H51B2N5S/c1-6-26-52(27-7-1)59-36-16-21-41-66(59)85-71-51-75-65(80-63-40-20-25-45-70(63)83(56-34-14-5-15-35-56)74-48-58(49-76(86-75)78(74)80)84-67-42-22-17-37-60(67)61-38-18-23-43-68(61)84)50-64(71)79-62-39-19-24-44-69(62)82(55-32-12-4-13-33-55)72-46-57(47-73(85)77(72)79)81(53-28-8-2-9-29-53)54-30-10-3-11-31-54/h1-51H/i17D,18D,22D,23D,37D,38D,42D,43D
• InChIKey: GMLTXWVTPWDXGX-ZEKKRNKHSA-N
• XLogP: 16.77
• TPSA: 17.89 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1120.04
LogP ≤ 5	16.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,12,28-tetraphenyl-22-(2-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-25-amine?

The IUPAC name of 15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,12,28-tetraphenyl-22-(2-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-25-amine (CID 164732756) is 15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,12,28-tetraphenyl-22-(2-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-25-amine.

What is the SMILES notation for 15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,12,28-tetraphenyl-22-(2-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-25-amine?

The canonical SMILES for 15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,12,28-tetraphenyl-22-(2-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-25-amine is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1ccccc1)c1ccccc1B3c1cc3c(cc1S2)N(c1ccccc1-c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1ccccc1N2c1ccccc1.

What is the InChIKey of 15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,12,28-tetraphenyl-22-(2-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-25-amine?

The InChIKey is GMLTXWVTPWDXGX-ZEKKRNKHSA-N. The full InChI is InChI=1S/C78H51B2N5S/c1-6-26-52(27-7-1)59-36-16-21-41-66(59)85-71-51-75-65(80-63-40-20-25-45-70(63)83(56-34-14-5-15-35-56)74-48-58(49-76(86-75)78(74)80)84-67-42-22-17-37-60(67)61-38-18-23-43-68(61)84)50-64(71)79-62-39-19-24-44-69(62)82(55-32-12-4-13-33-55)72-46-57(47-73(85)77(72)79)81(53-28-8-2-9-29-53)54-30-10-3-11-31-54/h1-51H/i17D,18D,22D,23D,37D,38D,42D,43D.

What are the key properties of 15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,12,28-tetraphenyl-22-(2-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-25-amine?

15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,12,28-tetraphenyl-22-(2-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-25-amine has a molecular weight of 1120.04 g/mol, XLogP of 16.77, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-N,N,12,28-tetraphenyl-22-(2-phenylphenyl)-18-thia-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaen-25-amine is sourced from PubChem (CID 164732756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).