11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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

C116H103BN4 — CID 177276898

About 11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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

11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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 177276898) has the molecular formula C116H103BN4 and a molecular weight of 1563.94 g/mol. Its IUPAC name is 11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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: 11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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: 177276898
• Molecular Formula: C116H103BN4
• Molecular Weight: 1563.94 g/mol
• Exact Mass: 1562.83
• IUPAC Name: 11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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: CC(C)(C)c1ccc(-c2cc3c4c(c2)N(c2ccc(-c5c(-c6ccccc6)cccc5-c5ccccc5)cc2)c2cc(-n5c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc65)ccc2B4c2ccc(-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)cc2N3c2ccc(-c3c(-c4ccccc4)cccc3-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C116H103BN4/c1-112(2,3)82-48-42-74(43-49-82)81-66-107-111-108(67-81)119(88-56-46-80(47-57-88)110-93(77-34-24-18-25-35-77)40-29-41-94(110)78-36-26-19-27-37-78)106-73-90(121-103-70-85(115(10,11)12)52-62-97(103)98-63-53-86(71-104(98)121)116(13,14)15)59-65-100(106)117(111)99-64-58-89(120-101-68-83(113(4,5)6)50-60-95(101)96-61-51-84(69-102(96)120)114(7,8)9)72-105(99)118(107)87-54-44-79(45-55-87)109-91(75-30-20-16-21-31-75)38-28-39-92(109)76-32-22-17-23-33-76/h16-73H,1-15H3
• InChIKey: CKKCRXPAXZLWKJ-UHFFFAOYSA-N
• XLogP: 30.12
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1563.94
LogP ≤ 5	30.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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 11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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 177276898) is 11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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 11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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 11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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 CC(C)(C)c1ccc(-c2cc3c4c(c2)N(c2ccc(-c5c(-c6ccccc6)cccc5-c5ccccc5)cc2)c2cc(-n5c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc65)ccc2B4c2ccc(-n4c5cc(C(C)(C)C)ccc5c5ccc(C(C)(C)C)cc54)cc2N3c2ccc(-c3c(-c4ccccc4)cccc3-c3ccccc3)cc2)cc1.

What is the InChIKey of 11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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 CKKCRXPAXZLWKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H103BN4/c1-112(2,3)82-48-42-74(43-49-82)81-66-107-111-108(67-81)119(88-56-46-80(47-57-88)110-93(77-34-24-18-25-35-77)40-29-41-94(110)78-36-26-19-27-37-78)106-73-90(121-103-70-85(115(10,11)12)52-62-97(103)98-63-53-86(71-104(98)121)116(13,14)15)59-65-100(106)117(111)99-64-58-89(120-101-68-83(113(4,5)6)50-60-95(101)96-61-51-84(69-102(96)120)114(7,8)9)72-105(99)118(107)87-54-44-79(45-55-87)109-91(75-30-20-16-21-31-75)38-28-39-92(109)76-32-22-17-23-33-76/h16-73H,1-15H3.

What are the key properties of 11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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?

11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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 1563.94 g/mol, XLogP of 30.12, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(4-tert-butylphenyl)-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-8,14-bis[4-(2,6-diphenylphenyl)phenyl]-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 177276898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).