9-(3,6-ditert-butylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,6-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,7-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene

C143H107B3N6 — CID 161106323

About 9-(3,6-ditert-butylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,6-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,7-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene

9-(3,6-ditert-butylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,6-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,7-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene (PubChem CID 161106323) has the molecular formula C143H107B3N6 and a molecular weight of 1941.91 g/mol. Its IUPAC name is 9-(3,6-ditert-butylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,6-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,7-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene.

Molecular Properties

• Compound Name: 9-(3,6-ditert-butylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,6-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,7-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
• PubChem CID: 161106323
• Molecular Formula: C143H107B3N6
• Molecular Weight: 1941.91 g/mol
• Exact Mass: 1940.88
• IUPAC Name: 9-(3,6-ditert-butylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,6-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,7-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene
• SMILES: Cc1ccc(B2c3ccccc3-n3c4ccccc4c4c(-n5c6cc(-c7ccccc7)ccc6c6ccc(-c7ccccc7)cc65)ccc2c43)cc1.Cc1ccc(B2c3ccccc3-n3c4ccccc4c4c(-n5c6ccc(-c7ccccc7)cc6c6ccc(-c7ccccc7)cc65)ccc2c43)cc1.Cc1ccc(B2c3ccccc3-n3c4ccccc4c4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc2c43)cc1
• InChI: InChI=1S/2C49H33BN2.C45H41BN2/c1-32-20-24-37(25-21-32)50-41-17-9-11-19-45(41)52-43-18-10-8-16-39(43)48-46(29-27-42(50)49(48)52)51-44-28-23-35(33-12-4-2-5-13-33)30-40(44)38-26-22-36(31-47(38)51)34-14-6-3-7-15-34;1-32-20-24-37(25-21-32)50-41-17-9-11-19-44(41)52-43-18-10-8-16-40(43)48-45(29-28-42(50)49(48)52)51-46-30-35(33-12-4-2-5-13-33)22-26-38(46)39-27-23-36(31-47(39)51)34-14-6-3-7-15-34;1-28-16-20-31(21-17-28)46-35-13-9-11-15-40(35)48-37-14-10-8-12-32(37)42-41(25-22-36(46)43(42)48)47-38-23-18-29(44(2,3)4)26-33(38)34-27-30(45(5,6)7)19-24-39(34)47/h2*2-31H,1H3;8-27H,1-7H3
• InChIKey: UJCGNGXPXVJRDD-UHFFFAOYSA-N
• XLogP: 30.32
• TPSA: 29.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1941.91
LogP ≤ 5	30.32
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 9-(3,6-ditert-butylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,6-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,7-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?

The IUPAC name of 9-(3,6-ditert-butylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,6-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,7-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene (CID 161106323) is 9-(3,6-ditert-butylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,6-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,7-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene.

What is the SMILES notation for 9-(3,6-ditert-butylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,6-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,7-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?

The canonical SMILES for 9-(3,6-ditert-butylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,6-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,7-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene is Cc1ccc(B2c3ccccc3-n3c4ccccc4c4c(-n5c6cc(-c7ccccc7)ccc6c6ccc(-c7ccccc7)cc65)ccc2c43)cc1.Cc1ccc(B2c3ccccc3-n3c4ccccc4c4c(-n5c6ccc(-c7ccccc7)cc6c6ccc(-c7ccccc7)cc65)ccc2c43)cc1.Cc1ccc(B2c3ccccc3-n3c4ccccc4c4c(-n5c6ccc(C(C)(C)C)cc6c6cc(C(C)(C)C)ccc65)ccc2c43)cc1.

What is the InChIKey of 9-(3,6-ditert-butylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,6-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,7-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?

The InChIKey is UJCGNGXPXVJRDD-UHFFFAOYSA-N. The full InChI is InChI=1S/2C49H33BN2.C45H41BN2/c1-32-20-24-37(25-21-32)50-41-17-9-11-19-45(41)52-43-18-10-8-16-39(43)48-46(29-27-42(50)49(48)52)51-44-28-23-35(33-12-4-2-5-13-33)30-40(44)38-26-22-36(31-47(38)51)34-14-6-3-7-15-34;1-32-20-24-37(25-21-32)50-41-17-9-11-19-44(41)52-43-18-10-8-16-40(43)48-45(29-28-42(50)49(48)52)51-46-30-35(33-12-4-2-5-13-33)22-26-38(46)39-27-23-36(31-47(39)51)34-14-6-3-7-15-34;1-28-16-20-31(21-17-28)46-35-13-9-11-15-40(35)48-37-14-10-8-12-32(37)42-41(25-22-36(46)43(42)48)47-38-23-18-29(44(2,3)4)26-33(38)34-27-30(45(5,6)7)19-24-39(34)47/h2*2-31H,1H3;8-27H,1-7H3.

What are the key properties of 9-(3,6-ditert-butylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,6-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,7-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene?

9-(3,6-ditert-butylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,6-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,7-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene has a molecular weight of 1941.91 g/mol, XLogP of 30.32, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(3,6-ditert-butylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,6-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene;9-(2,7-diphenylcarbazol-9-yl)-13-(4-methylphenyl)-1-aza-13-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8,10,12(20),14,16,18-nonaene is sourced from PubChem (CID 161106323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).