18,32-bis(2,6-diphenylphenyl)-21,29-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene

C114H70BN7 — CID 176633665

About 18,32-bis(2,6-diphenylphenyl)-21,29-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene

18,32-bis(2,6-diphenylphenyl)-21,29-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene (PubChem CID 176633665) has the molecular formula C114H70BN7 and a molecular weight of 1578.86 g/mol. Its IUPAC name is 18,32-bis(2,6-diphenylphenyl)-21,29-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene.

Molecular Properties

• Compound Name: 18,32-bis(2,6-diphenylphenyl)-21,29-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene
• PubChem CID: 176633665
• Molecular Formula: C114H70BN7
• Molecular Weight: 1578.86 g/mol
• Exact Mass: 1577.77
• IUPAC Name: 18,32-bis(2,6-diphenylphenyl)-21,29-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1c3c(c4c5ccccc5n5c6ccccc6c1c45)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c([2H])c([2H])c76)c([2H])c([2H])c54)ccc1B23
• InChI: InChI=1S/C114H70BN7/c1-5-31-71(32-6-1)79-47-29-48-80(72-33-7-2-8-34-72)110(79)121-105-69-77(118-99-55-25-17-43-87(99)91-67-75(61-65-103(91)118)116-95-51-21-13-39-83(95)84-40-14-22-52-96(84)116)59-63-93(105)115-94-64-60-78(119-100-56-26-18-44-88(100)92-68-76(62-66-104(92)119)117-97-53-23-15-41-85(97)86-42-16-24-54-98(86)117)70-106(94)122(111-81(73-35-9-3-10-36-73)49-30-50-82(111)74-37-11-4-12-38-74)114-108-90-46-20-28-58-102(90)120-101-57-27-19-45-89(101)107(112(108)120)113(121)109(114)115/h1-70H/i13D,14D,15D,16D,17D,18D,21D,22D,23D,24D,25D,26D,39D,40D,41D,42D,43D,44D,51D,52D,53D,54D,55D,56D,61D,62D,65D,66D,67D,68D
• InChIKey: KFWXYIOEDIMLRJ-NFPDVKLASA-N
• XLogP: 27.98
• TPSA: 30.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 122
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1578.86
LogP ≤ 5	27.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18,32-bis(2,6-diphenylphenyl)-21,29-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene?

The IUPAC name of 18,32-bis(2,6-diphenylphenyl)-21,29-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene (CID 176633665) is 18,32-bis(2,6-diphenylphenyl)-21,29-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene.

What is the SMILES notation for 18,32-bis(2,6-diphenylphenyl)-21,29-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene?

The canonical SMILES for 18,32-bis(2,6-diphenylphenyl)-21,29-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c(-n3c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c43)c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1c3c(c4c5ccccc5n5c6ccccc6c1c45)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c(-n6c7c([2H])c([2H])c([2H])c([2H])c7c7c([2H])c([2H])c([2H])c([2H])c76)c([2H])c([2H])c54)ccc1B23.

What is the InChIKey of 18,32-bis(2,6-diphenylphenyl)-21,29-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene?

The InChIKey is KFWXYIOEDIMLRJ-NFPDVKLASA-N. The full InChI is InChI=1S/C114H70BN7/c1-5-31-71(32-6-1)79-47-29-48-80(72-33-7-2-8-34-72)110(79)121-105-69-77(118-99-55-25-17-43-87(99)91-67-75(61-65-103(91)118)116-95-51-21-13-39-83(95)84-40-14-22-52-96(84)116)59-63-93(105)115-94-64-60-78(119-100-56-26-18-44-88(100)92-68-76(62-66-104(92)119)117-97-53-23-15-41-85(97)86-42-16-24-54-98(86)117)70-106(94)122(111-81(73-35-9-3-10-36-73)49-30-50-82(111)74-37-11-4-12-38-74)114-108-90-46-20-28-58-102(90)120-101-57-27-19-45-89(101)107(112(108)120)113(121)109(114)115/h1-70H/i13D,14D,15D,16D,17D,18D,21D,22D,23D,24D,25D,26D,39D,40D,41D,42D,43D,44D,51D,52D,53D,54D,55D,56D,61D,62D,65D,66D,67D,68D.

What are the key properties of 18,32-bis(2,6-diphenylphenyl)-21,29-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene?

18,32-bis(2,6-diphenylphenyl)-21,29-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene has a molecular weight of 1578.86 g/mol, XLogP of 27.98, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 18,32-bis(2,6-diphenylphenyl)-21,29-bis[1,2,3,4,5,7,8-heptadeuterio-6-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)carbazol-9-yl]-9,18,32-triaza-25-boranonacyclo[15.15.1.12,9.03,8.010,15.019,24.025,33.026,31.016,34]tetratriaconta-1(33),2(34),3,5,7,10,12,14,16,19(24),20,22,26(31),27,29-pentadecaene is sourced from PubChem (CID 176633665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).