21-(3,6-ditert-butylcarbazol-9-yl)-18,32-bis(2,6-diphenylphenyl)-29-(3-isocyanocarbazol-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

C99H71BN6 — CID 176633703

About 21-(3,6-ditert-butylcarbazol-9-yl)-18,32-bis(2,6-diphenylphenyl)-29-(3-isocyanocarbazol-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

21-(3,6-ditert-butylcarbazol-9-yl)-18,32-bis(2,6-diphenylphenyl)-29-(3-isocyanocarbazol-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 176633703) has the molecular formula C99H71BN6 and a molecular weight of 1355.51 g/mol. Its IUPAC name is 21-(3,6-ditert-butylcarbazol-9-yl)-18,32-bis(2,6-diphenylphenyl)-29-(3-isocyanocarbazol-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: 21-(3,6-ditert-butylcarbazol-9-yl)-18,32-bis(2,6-diphenylphenyl)-29-(3-isocyanocarbazol-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: 176633703
• Molecular Formula: C99H71BN6
• Molecular Weight: 1355.51 g/mol
• Exact Mass: 1354.58
• IUPAC Name: 21-(3,6-ditert-butylcarbazol-9-yl)-18,32-bis(2,6-diphenylphenyl)-29-(3-isocyanocarbazol-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: [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1c3c(c4c5ccccc5n5c6ccccc6c1c45)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc1B23
• InChI: InChI=1S/C99H71BN6/c1-98(2,3)65-46-53-85-77(56-65)78-57-66(99(4,5)6)47-54-86(78)103(85)69-50-52-81-89(60-69)106(94-72(63-32-16-10-17-33-63)41-27-42-73(94)64-34-18-11-19-35-64)97-91-76-38-22-25-45-84(76)104-83-44-24-21-37-75(83)90(95(91)104)96-92(97)100(81)80-51-49-68(102-82-43-23-20-36-74(82)79-58-67(101-7)48-55-87(79)102)59-88(80)105(96)93-70(61-28-12-8-13-29-61)39-26-40-71(93)62-30-14-9-15-31-62/h8-60H,1-6H3
• InChIKey: KEDXGDHJQMBFBC-UHFFFAOYSA-N
• XLogP: 24.93
• TPSA: 25.11 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1355.51
LogP ≤ 5	24.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-(3,6-ditert-butylcarbazol-9-yl)-18,32-bis(2,6-diphenylphenyl)-29-(3-isocyanocarbazol-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 21-(3,6-ditert-butylcarbazol-9-yl)-18,32-bis(2,6-diphenylphenyl)-29-(3-isocyanocarbazol-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 176633703) is 21-(3,6-ditert-butylcarbazol-9-yl)-18,32-bis(2,6-diphenylphenyl)-29-(3-isocyanocarbazol-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 21-(3,6-ditert-butylcarbazol-9-yl)-18,32-bis(2,6-diphenylphenyl)-29-(3-isocyanocarbazol-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 21-(3,6-ditert-butylcarbazol-9-yl)-18,32-bis(2,6-diphenylphenyl)-29-(3-isocyanocarbazol-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 [C-]#[N+]c1ccc2c(c1)c1ccccc1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1ccccc1)c1c3c(c4c5ccccc5n5c6ccccc6c1c45)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc(-n4c5ccc(C(C)(C)C)cc5c5cc(C(C)(C)C)ccc54)ccc1B23.

What is the InChIKey of 21-(3,6-ditert-butylcarbazol-9-yl)-18,32-bis(2,6-diphenylphenyl)-29-(3-isocyanocarbazol-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 KEDXGDHJQMBFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C99H71BN6/c1-98(2,3)65-46-53-85-77(56-65)78-57-66(99(4,5)6)47-54-86(78)103(85)69-50-52-81-89(60-69)106(94-72(63-32-16-10-17-33-63)41-27-42-73(94)64-34-18-11-19-35-64)97-91-76-38-22-25-45-84(76)104-83-44-24-21-37-75(83)90(95(91)104)96-92(97)100(81)80-51-49-68(102-82-43-23-20-36-74(82)79-58-67(101-7)48-55-87(79)102)59-88(80)105(96)93-70(61-28-12-8-13-29-61)39-26-40-71(93)62-30-14-9-15-31-62/h8-60H,1-6H3.

What are the key properties of 21-(3,6-ditert-butylcarbazol-9-yl)-18,32-bis(2,6-diphenylphenyl)-29-(3-isocyanocarbazol-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?

21-(3,6-ditert-butylcarbazol-9-yl)-18,32-bis(2,6-diphenylphenyl)-29-(3-isocyanocarbazol-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 1355.51 g/mol, XLogP of 24.93, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-(3,6-ditert-butylcarbazol-9-yl)-18,32-bis(2,6-diphenylphenyl)-29-(3-isocyanocarbazol-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 176633703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).