18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-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

C100H85BN4 — CID 176633624

About 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-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(4-tert-butyl-2,6-diphenylphenyl)-21-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-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 176633624) has the molecular formula C100H85BN4 and a molecular weight of 1353.62 g/mol. Its IUPAC name is 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-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(4-tert-butyl-2,6-diphenylphenyl)-21-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-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: 176633624
• Molecular Formula: C100H85BN4
• Molecular Weight: 1353.62 g/mol
• Exact Mass: 1352.69
• IUPAC Name: 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-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: CC(C)(C)c1cc(-c2ccccc2)c(N2c3ccc(-c4ccccc4)cc3B3c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4c3c2c2c3ccccc3n3c5ccccc5c4c23)c(-c2ccccc2)c1
• InChI: InChI=1S/C100H85BN4/c1-97(2,3)68-47-52-85-79(55-68)80-56-69(98(4,5)6)48-53-86(80)102(85)72-49-50-81-88(61-72)105(93-77(65-38-24-16-25-39-65)59-71(100(10,11)12)60-78(93)66-40-26-17-27-41-66)96-90-74-43-29-31-45-84(74)103-83-44-30-28-42-73(83)89(94(90)103)95-91(96)101(81)82-54-67(62-32-18-13-19-33-62)46-51-87(82)104(95)92-75(63-34-20-14-21-35-63)57-70(99(7,8)9)58-76(92)64-36-22-15-23-37-64/h13-61H,1-12H3
• InChIKey: XKQONDYLTWRGSI-UHFFFAOYSA-N
• XLogP: 25.54
• TPSA: 15.82 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1353.62
LogP ≤ 5	25.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-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(4-tert-butyl-2,6-diphenylphenyl)-21-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-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 176633624) is 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-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(4-tert-butyl-2,6-diphenylphenyl)-21-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-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(4-tert-butyl-2,6-diphenylphenyl)-21-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-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 CC(C)(C)c1cc(-c2ccccc2)c(N2c3ccc(-c4ccccc4)cc3B3c4ccc(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)cc4N(c4c(-c5ccccc5)cc(C(C)(C)C)cc4-c4ccccc4)c4c3c2c2c3ccccc3n3c5ccccc5c4c23)c(-c2ccccc2)c1.

What is the InChIKey of 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-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 XKQONDYLTWRGSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C100H85BN4/c1-97(2,3)68-47-52-85-79(55-68)80-56-69(98(4,5)6)48-53-86(80)102(85)72-49-50-81-88(61-72)105(93-77(65-38-24-16-25-39-65)59-71(100(10,11)12)60-78(93)66-40-26-17-27-41-66)96-90-74-43-29-31-45-84(74)103-83-44-30-28-42-73(83)89(94(90)103)95-91(96)101(81)82-54-67(62-32-18-13-19-33-62)46-51-87(82)104(95)92-75(63-34-20-14-21-35-63)57-70(99(7,8)9)58-76(92)64-36-22-15-23-37-64/h13-61H,1-12H3.

What are the key properties of 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-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(4-tert-butyl-2,6-diphenylphenyl)-21-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-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 1353.62 g/mol, XLogP of 25.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18,32-bis(4-tert-butyl-2,6-diphenylphenyl)-21-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-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 176633624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).