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

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

8,14-bis[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-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 177277015) has the molecular formula C96H95BN4 and a molecular weight of 1315.66 g/mol. Its IUPAC name is 8,14-bis[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-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	8,14-bis[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-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	177277015
Molecular Formula	C96H95BN4
Molecular Weight	1315.66 g/mol
Exact Mass	1314.76
IUPAC Name	8,14-bis[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-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(-c2ccc(N3c4cc(-n5c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc65)ccc4B4c5ccc(-n6c7cc(C(C)(C)C)ccc7c7ccc(C(C)(C)C)cc76)cc5N(c5ccc(-c6ccc(C(C)(C)C)cc6)cc5)c5cc(-c6ccccc6)cc3c54)cc2)cc1
InChI	InChI=1S/C96H95BN4/c1-91(2,3)66-32-24-61(25-33-66)63-28-40-72(41-29-63)98-86-58-74(100-82-54-68(93(7,8)9)36-46-76(82)77-47-37-69(55-83(77)100)94(10,11)12)44-50-80(86)97-81-51-45-75(101-84-56-70(95(13,14)15)38-48-78(84)79-49-39-71(57-85(79)101)96(16,17)18)59-87(81)99(89-53-65(52-88(98)90(89)97)60-22-20-19-21-23-60)73-42-30-64(31-43-73)62-26-34-67(35-27-62)92(4,5)6/h19-59H,1-18H3
InChIKey	VULVZVJJLAWKLW-UHFFFAOYSA-N
XLogP	24.75
TPSA	16.34 Å²
H-Bond Donors
H-Bond Acceptors	4
Rotatable Bonds	7
Heavy Atoms	101
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1315.66
LogP ≤ 5	24.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 8,14-bis[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-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 8,14-bis[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-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 177277015) is 8,14-bis[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-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 8,14-bis[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-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 8,14-bis[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-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(-c2ccc(N3c4cc(-n5c6cc(C(C)(C)C)ccc6c6ccc(C(C)(C)C)cc65)ccc4B4c5ccc(-n6c7cc(C(C)(C)C)ccc7c7ccc(C(C)(C)C)cc76)cc5N(c5ccc(-c6ccc(C(C)(C)C)cc6)cc5)c5cc(-c6ccccc6)cc3c54)cc2)cc1.

What is the InChIKey of 8,14-bis[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-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 VULVZVJJLAWKLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H95BN4/c1-91(2,3)66-32-24-61(25-33-66)63-28-40-72(41-29-63)98-86-58-74(100-82-54-68(93(7,8)9)36-46-76(82)77-47-37-69(55-83(77)100)94(10,11)12)44-50-80(86)97-81-51-45-75(101-84-56-70(95(13,14)15)38-48-78(84)79-49-39-71(57-85(79)101)96(16,17)18)59-87(81)99(89-53-65(52-88(98)90(89)97)60-22-20-19-21-23-60)73-42-30-64(31-43-73)62-26-34-67(35-27-62)92(4,5)6/h19-59H,1-18H3.

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

8,14-bis[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-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 1315.66 g/mol, XLogP of 24.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[4-(4-tert-butylphenyl)phenyl]-5,17-bis(2,7-ditert-butylcarbazol-9-yl)-11-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 177277015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).