16,22-bis(3,5-ditert-butylphenyl)-19-(9-phenylcarbazol-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene

C80H72BN3 — CID 170670017

About 16,22-bis(3,5-ditert-butylphenyl)-19-(9-phenylcarbazol-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene

16,22-bis(3,5-ditert-butylphenyl)-19-(9-phenylcarbazol-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene (PubChem CID 170670017) has the molecular formula C80H72BN3 and a molecular weight of 1086.29 g/mol. Its IUPAC name is 16,22-bis(3,5-ditert-butylphenyl)-19-(9-phenylcarbazol-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene.

Molecular Properties

• Compound Name: 16,22-bis(3,5-ditert-butylphenyl)-19-(9-phenylcarbazol-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene
• PubChem CID: 170670017
• Molecular Formula: C80H72BN3
• Molecular Weight: 1086.29 g/mol
• Exact Mass: 1085.58
• IUPAC Name: 16,22-bis(3,5-ditert-butylphenyl)-19-(9-phenylcarbazol-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene
• SMILES: CC(C)(C)c1cc(N2c3cc4cc5ccccc5cc4cc3B3c4cc5cc6ccccc6cc5cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-c5cccc6c5c5ccccc5n6-c5ccccc5)cc2c43)cc(C(C)(C)C)c1
• InChI: InChI=1S/C80H72BN3/c1-77(2,3)58-43-59(78(4,5)6)46-63(45-58)83-71-39-55-35-51-25-18-16-23-49(51)33-53(55)37-67(71)81-68-38-54-34-50-24-17-19-26-52(50)36-56(54)40-72(68)84(64-47-60(79(7,8)9)44-61(48-64)80(10,11)12)74-42-57(41-73(83)76(74)81)65-30-22-32-70-75(65)66-29-20-21-31-69(66)82(70)62-27-14-13-15-28-62/h13-48H,1-12H3
• InChIKey: XNBRWMMSWHYTGZ-UHFFFAOYSA-N
• XLogP: 20.34
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1086.29
LogP ≤ 5	20.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 16,22-bis(3,5-ditert-butylphenyl)-19-(9-phenylcarbazol-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene?

The IUPAC name of 16,22-bis(3,5-ditert-butylphenyl)-19-(9-phenylcarbazol-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene (CID 170670017) is 16,22-bis(3,5-ditert-butylphenyl)-19-(9-phenylcarbazol-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene.

What is the SMILES notation for 16,22-bis(3,5-ditert-butylphenyl)-19-(9-phenylcarbazol-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene?

The canonical SMILES for 16,22-bis(3,5-ditert-butylphenyl)-19-(9-phenylcarbazol-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene is CC(C)(C)c1cc(N2c3cc4cc5ccccc5cc4cc3B3c4cc5cc6ccccc6cc5cc4N(c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4cc(-c5cccc6c5c5ccccc5n6-c5ccccc5)cc2c43)cc(C(C)(C)C)c1.

What is the InChIKey of 16,22-bis(3,5-ditert-butylphenyl)-19-(9-phenylcarbazol-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene?

The InChIKey is XNBRWMMSWHYTGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H72BN3/c1-77(2,3)58-43-59(78(4,5)6)46-63(45-58)83-71-39-55-35-51-25-18-16-23-49(51)33-53(55)37-67(71)81-68-38-54-34-50-24-17-19-26-52(50)36-56(54)40-72(68)84(64-47-60(79(7,8)9)44-61(48-64)80(10,11)12)74-42-57(41-73(83)76(74)81)65-30-22-32-70-75(65)66-29-20-21-31-69(66)82(70)62-27-14-13-15-28-62/h13-48H,1-12H3.

What are the key properties of 16,22-bis(3,5-ditert-butylphenyl)-19-(9-phenylcarbazol-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene?

16,22-bis(3,5-ditert-butylphenyl)-19-(9-phenylcarbazol-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene has a molecular weight of 1086.29 g/mol, XLogP of 20.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16,22-bis(3,5-ditert-butylphenyl)-19-(9-phenylcarbazol-4-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4,6,8,10,12,14,17,19,21(37),23,25,27,29,31,33,35-heptadecaene is sourced from PubChem (CID 170670017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).