9-carbazol-9-yl-13-[4-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-9-(2,7-diphenylcarbazol-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;13-[4-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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

C198H174B3N9 — CID 158558764

About 9-carbazol-9-yl-13-[4-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-9-(2,7-diphenylcarbazol-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;13-[4-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-9-(2,7-diphenylcarbazol-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;13-[4-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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 158558764) has the molecular formula C198H174B3N9 and a molecular weight of 2712.07 g/mol. Its IUPAC name is 9-carbazol-9-yl-13-[4-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-9-(2,7-diphenylcarbazol-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;13-[4-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-9-(2,7-diphenylcarbazol-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;13-[4-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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: 158558764
• Molecular Formula: C198H174B3N9
• Molecular Weight: 2712.07 g/mol
• Exact Mass: 2710.42
• IUPAC Name: 9-carbazol-9-yl-13-[4-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-9-(2,7-diphenylcarbazol-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;13-[4-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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: Cc1c(C)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(C)c(C)c1B1c2ccccc2-n2c3ccccc3c3c(-n4c5cc(-c6ccccc6)ccc5c5ccc(-c6ccccc6)cc54)ccc1c32.Cc1c(C)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(C)c(C)c1B1c2ccccc2-n2c3ccccc3c3c(-n4c5ccccc5c5ccc(-c6ccccc6)cc54)ccc1c32.Cc1c(C)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(C)c(C)c1B1c2ccccc2-n2c3ccccc3c3c(-n4c5ccccc5c5ccccc54)ccc1c32
• InChI: InChI=1S/C72H62BN3.C66H58BN3.C60H54BN3/c1-43-45(3)69(75-61-36-31-51(71(5,6)7)41-56(61)57-42-52(72(8,9)10)32-37-62(57)75)46(4)44(2)68(43)73-58-26-18-20-28-63(58)76-60-27-19-17-25-55(60)67-64(38-35-59(73)70(67)76)74-65-39-49(47-21-13-11-14-22-47)29-33-53(65)54-34-30-50(40-66(54)74)48-23-15-12-16-24-48;1-39-41(3)63(69-56-33-29-45(65(5,6)7)37-50(56)51-38-46(66(8,9)10)30-34-57(51)69)42(4)40(2)62(39)67-52-24-16-19-27-58(52)70-55-26-18-15-23-49(55)61-59(35-32-53(67)64(61)70)68-54-25-17-14-22-47(54)48-31-28-44(36-60(48)68)43-20-12-11-13-21-43;1-35-37(3)57(63-51-30-27-39(59(5,6)7)33-44(51)45-34-40(60(8,9)10)28-31-52(45)63)38(4)36(2)56(35)61-46-22-14-18-26-53(46)64-50-25-17-13-21-43(50)55-54(32-29-47(61)58(55)64)62-48-23-15-11-19-41(48)42-20-12-16-24-49(42)62/h11-42H,1-10H3;11-38H,1-10H3;11-34H,1-10H3
• InChIKey: HQPSXKKKKTZRRW-UHFFFAOYSA-N
• XLogP: 45.91
• TPSA: 44.37 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 210
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2712.07
LogP ≤ 5	45.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-9-(2,7-diphenylcarbazol-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;13-[4-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-9-(2,7-diphenylcarbazol-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;13-[4-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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 158558764) is 9-carbazol-9-yl-13-[4-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-9-(2,7-diphenylcarbazol-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;13-[4-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-9-(2,7-diphenylcarbazol-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;13-[4-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-9-(2,7-diphenylcarbazol-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;13-[4-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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 Cc1c(C)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(C)c(C)c1B1c2ccccc2-n2c3ccccc3c3c(-n4c5cc(-c6ccccc6)ccc5c5ccc(-c6ccccc6)cc54)ccc1c32.Cc1c(C)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(C)c(C)c1B1c2ccccc2-n2c3ccccc3c3c(-n4c5ccccc5c5ccc(-c6ccccc6)cc54)ccc1c32.Cc1c(C)c(-n2c3ccc(C(C)(C)C)cc3c3cc(C(C)(C)C)ccc32)c(C)c(C)c1B1c2ccccc2-n2c3ccccc3c3c(-n4c5ccccc5c5ccccc54)ccc1c32.

What is the InChIKey of 9-carbazol-9-yl-13-[4-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-9-(2,7-diphenylcarbazol-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;13-[4-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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 HQPSXKKKKTZRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H62BN3.C66H58BN3.C60H54BN3/c1-43-45(3)69(75-61-36-31-51(71(5,6)7)41-56(61)57-42-52(72(8,9)10)32-37-62(57)75)46(4)44(2)68(43)73-58-26-18-20-28-63(58)76-60-27-19-17-25-55(60)67-64(38-35-59(73)70(67)76)74-65-39-49(47-21-13-11-14-22-47)29-33-53(65)54-34-30-50(40-66(54)74)48-23-15-12-16-24-48;1-39-41(3)63(69-56-33-29-45(65(5,6)7)37-50(56)51-38-46(66(8,9)10)30-34-57(51)69)42(4)40(2)62(39)67-52-24-16-19-27-58(52)70-55-26-18-15-23-49(55)61-59(35-32-53(67)64(61)70)68-54-25-17-14-22-47(54)48-31-28-44(36-60(48)68)43-20-12-11-13-21-43;1-35-37(3)57(63-51-30-27-39(59(5,6)7)33-44(51)45-34-40(60(8,9)10)28-31-52(45)63)38(4)36(2)56(35)61-46-22-14-18-26-53(46)64-50-25-17-13-21-43(50)55-54(32-29-47(61)58(55)64)62-48-23-15-11-19-41(48)42-20-12-16-24-49(42)62/h11-42H,1-10H3;11-38H,1-10H3;11-34H,1-10H3.

What are the key properties of 9-carbazol-9-yl-13-[4-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-9-(2,7-diphenylcarbazol-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;13-[4-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-9-(2,7-diphenylcarbazol-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;13-[4-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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 2712.07 g/mol, XLogP of 45.91, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 9-carbazol-9-yl-13-[4-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-9-(2,7-diphenylcarbazol-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;13-[4-(3,6-ditert-butylcarbazol-9-yl)-2,3,5,6-tetramethylphenyl]-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 158558764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).