8,14-bis[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

C106H106BN5 — CID 177276731

About 8,14-bis[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene

8,14-bis[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 177276731) has the molecular formula C106H106BN5 and a molecular weight of 1460.86 g/mol. Its IUPAC name is 8,14-bis[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 8,14-bis[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 177276731
• Molecular Formula: C106H106BN5
• Molecular Weight: 1460.86 g/mol
• Exact Mass: 1459.85
• IUPAC Name: 8,14-bis[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: Cc1cc(C(C)(C)C)cc(C)c1-c1ccc(N2c3cc(-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)ccc3B3c4ccc(-n5c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc65)cc4N(c4ccc(-c5c(C)cc(C(C)(C)C)cc5C)cc4)c4cc(-n5c6ccccc6c6ccccc65)cc2c43)cc1
• InChI: InChI=1S/C106H106BN5/c1-63-51-73(105(17,18)19)52-64(2)98(63)67-31-39-75(40-32-67)108-94-59-77(110-90-55-69(101(5,6)7)35-45-82(90)83-46-36-70(56-91(83)110)102(8,9)10)43-49-86(94)107-87-50-44-78(111-92-57-71(103(11,12)13)37-47-84(92)85-48-38-72(58-93(85)111)104(14,15)16)60-95(87)109(76-41-33-68(34-42-76)99-65(3)53-74(54-66(99)4)106(20,21)22)97-62-79(61-96(108)100(97)107)112-88-29-25-23-27-80(88)81-28-24-26-30-89(81)112/h23-62H,1-22H3
• InChIKey: HLRIWQLSUYVHGH-UHFFFAOYSA-N
• XLogP: 27.41
• TPSA: 21.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1460.86
LogP ≤ 5	27.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8,14-bis[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 8,14-bis[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene (CID 177276731) is 8,14-bis[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 8,14-bis[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 8,14-bis[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is Cc1cc(C(C)(C)C)cc(C)c1-c1ccc(N2c3cc(-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)ccc3B3c4ccc(-n5c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc65)cc4N(c4ccc(-c5c(C)cc(C(C)(C)C)cc5C)cc4)c4cc(-n5c6ccccc6c6ccccc65)cc2c43)cc1.

What is the InChIKey of 8,14-bis[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is HLRIWQLSUYVHGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C106H106BN5/c1-63-51-73(105(17,18)19)52-64(2)98(63)67-31-39-75(40-32-67)108-94-59-77(110-90-55-69(101(5,6)7)35-45-82(90)83-46-36-70(56-91(83)110)102(8,9)10)43-49-86(94)107-87-50-44-78(111-92-57-71(103(11,12)13)37-47-84(92)85-48-38-72(58-93(85)111)104(14,15)16)60-95(87)109(76-41-33-68(34-42-76)99-65(3)53-74(54-66(99)4)106(20,21)22)97-62-79(61-96(108)100(97)107)112-88-29-25-23-27-80(88)81-28-24-26-30-89(81)112/h23-62H,1-22H3.

What are the key properties of 8,14-bis[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene?

8,14-bis[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1460.86 g/mol, XLogP of 27.41, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[4-(4-tert-butyl-2,6-dimethylphenyl)phenyl]-11-carbazol-9-yl-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 177276731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).