9-carbazol-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-phenyl-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;13-(4-methylphenyl)-9-(2-phenylcarbazol-9-yl)-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

C124H93B3N6 — CID 158540709

About 9-carbazol-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-phenyl-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;13-(4-methylphenyl)-9-(2-phenylcarbazol-9-yl)-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-carbazol-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-phenyl-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;13-(4-methylphenyl)-9-(2-phenylcarbazol-9-yl)-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 158540709) has the molecular formula C124H93B3N6 and a molecular weight of 1699.59 g/mol. Its IUPAC name is 9-carbazol-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-phenyl-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;13-(4-methylphenyl)-9-(2-phenylcarbazol-9-yl)-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-carbazol-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-phenyl-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;13-(4-methylphenyl)-9-(2-phenylcarbazol-9-yl)-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: 158540709
• Molecular Formula: C124H93B3N6
• Molecular Weight: 1699.59 g/mol
• Exact Mass: 1698.77
• IUPAC Name: 9-carbazol-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-phenyl-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;13-(4-methylphenyl)-9-(2-phenylcarbazol-9-yl)-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: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c3c1c1ccccc1n3-c1ccccc1B2c1ccccc1.Cc1ccc(B2c3ccccc3-n3c4ccccc4c4c(-n5c6ccccc6c6ccc(-c7ccccc7)cc65)ccc2c43)cc1.Cc1ccc(B2c3ccccc3-n3c4ccccc4c4c(-n5c6ccccc6c6ccccc65)ccc2c43)cc1
• InChI: InChI=1S/C44H39BN2.C43H29BN2.C37H25BN2/c1-43(2,3)28-20-23-37-32(26-28)33-27-29(44(4,5)6)21-24-38(33)46(37)40-25-22-35-42-41(40)31-16-10-12-18-36(31)47(42)39-19-13-11-17-34(39)45(35)30-14-8-7-9-15-30;1-28-19-22-31(23-20-28)44-35-15-7-10-18-39(35)46-38-17-9-6-14-34(38)42-40(26-25-36(44)43(42)46)45-37-16-8-5-13-32(37)33-24-21-30(27-41(33)45)29-11-3-2-4-12-29;1-24-18-20-25(21-19-24)38-29-13-5-9-17-34(29)40-33-16-8-4-12-28(33)36-35(23-22-30(38)37(36)40)39-31-14-6-2-10-26(31)27-11-3-7-15-32(27)39/h7-27H,1-6H3;2-27H,1H3;2-23H,1H3
• InChIKey: HOMDFWPIALXBNZ-UHFFFAOYSA-N
• XLogP: 25.01
• TPSA: 29.58 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1699.59
LogP ≤ 5	25.01
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-carbazol-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-phenyl-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;13-(4-methylphenyl)-9-(2-phenylcarbazol-9-yl)-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-carbazol-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-phenyl-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;13-(4-methylphenyl)-9-(2-phenylcarbazol-9-yl)-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 158540709) is 9-carbazol-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-phenyl-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;13-(4-methylphenyl)-9-(2-phenylcarbazol-9-yl)-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-carbazol-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-phenyl-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;13-(4-methylphenyl)-9-(2-phenylcarbazol-9-yl)-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-carbazol-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-phenyl-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;13-(4-methylphenyl)-9-(2-phenylcarbazol-9-yl)-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 CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1ccc2c3c1c1ccccc1n3-c1ccccc1B2c1ccccc1.Cc1ccc(B2c3ccccc3-n3c4ccccc4c4c(-n5c6ccccc6c6ccc(-c7ccccc7)cc65)ccc2c43)cc1.Cc1ccc(B2c3ccccc3-n3c4ccccc4c4c(-n5c6ccccc6c6ccccc65)ccc2c43)cc1.

What is the InChIKey of 9-carbazol-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-phenyl-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;13-(4-methylphenyl)-9-(2-phenylcarbazol-9-yl)-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 HOMDFWPIALXBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H39BN2.C43H29BN2.C37H25BN2/c1-43(2,3)28-20-23-37-32(26-28)33-27-29(44(4,5)6)21-24-38(33)46(37)40-25-22-35-42-41(40)31-16-10-12-18-36(31)47(42)39-19-13-11-17-34(39)45(35)30-14-8-7-9-15-30;1-28-19-22-31(23-20-28)44-35-15-7-10-18-39(35)46-38-17-9-6-14-34(38)42-40(26-25-36(44)43(42)46)45-37-16-8-5-13-32(37)33-24-21-30(27-41(33)45)29-11-3-2-4-12-29;1-24-18-20-25(21-19-24)38-29-13-5-9-17-34(29)40-33-16-8-4-12-28(33)36-35(23-22-30(38)37(36)40)39-31-14-6-2-10-26(31)27-11-3-7-15-32(27)39/h7-27H,1-6H3;2-27H,1H3;2-23H,1H3.

What are the key properties of 9-carbazol-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-phenyl-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;13-(4-methylphenyl)-9-(2-phenylcarbazol-9-yl)-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-carbazol-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-phenyl-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;13-(4-methylphenyl)-9-(2-phenylcarbazol-9-yl)-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 1699.59 g/mol, XLogP of 25.01, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-carbazol-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-phenyl-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;13-(4-methylphenyl)-9-(2-phenylcarbazol-9-yl)-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 158540709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).