5-(4-tert-butylphenyl)-11,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

C116H99BN4 — CID 171425440

About 5-(4-tert-butylphenyl)-11,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene

5-(4-tert-butylphenyl)-11,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (PubChem CID 171425440) has the molecular formula C116H99BN4 and a molecular weight of 1559.91 g/mol. Its IUPAC name is 5-(4-tert-butylphenyl)-11,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 5-(4-tert-butylphenyl)-11,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• PubChem CID: 171425440
• Molecular Formula: C116H99BN4
• Molecular Weight: 1559.91 g/mol
• Exact Mass: 1558.80
• IUPAC Name: 5-(4-tert-butylphenyl)-11,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
• SMILES: CC(C)(C)c1ccc(-c2ccc3c(c2)N(c2ccc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)cc2)c2cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)cc4c2B3c2ccc(-n3c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc53)cc2N4c2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc2)cc1
• InChI: InChI=1S/C116H99BN4/c1-112(2,3)88-45-32-78(33-46-88)87-40-54-101-107(70-87)118(89-47-34-79(35-48-89)85-38-52-97-99(68-85)115(8,9)62-60-113(97,4)5)109-72-92(121-105-58-43-83(76-28-20-14-21-29-76)66-95(105)96-67-84(44-59-106(96)121)77-30-22-15-23-31-77)73-110-111(109)117(101)102-55-51-91(71-108(102)119(110)90-49-36-80(37-50-90)86-39-53-98-100(69-86)116(10,11)63-61-114(98,6)7)120-103-56-41-81(74-24-16-12-17-25-74)64-93(103)94-65-82(42-57-104(94)120)75-26-18-13-19-27-75/h12-59,64-73H,60-63H2,1-11H3
• InChIKey: WCUUYUZDBCQPKS-UHFFFAOYSA-N
• XLogP: 29.63
• 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	1559.91
LogP ≤ 5	29.63
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 5-(4-tert-butylphenyl)-11,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The IUPAC name of 5-(4-tert-butylphenyl)-11,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene (CID 171425440) is 5-(4-tert-butylphenyl)-11,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene.

What is the SMILES notation for 5-(4-tert-butylphenyl)-11,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The canonical SMILES for 5-(4-tert-butylphenyl)-11,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is CC(C)(C)c1ccc(-c2ccc3c(c2)N(c2ccc(-c4ccc5c(c4)C(C)(C)CCC5(C)C)cc2)c2cc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)cc4c2B3c2ccc(-n3c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc53)cc2N4c2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc2)cc1.

What is the InChIKey of 5-(4-tert-butylphenyl)-11,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

The InChIKey is WCUUYUZDBCQPKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C116H99BN4/c1-112(2,3)88-45-32-78(33-46-88)87-40-54-101-107(70-87)118(89-47-34-79(35-48-89)85-38-52-97-99(68-85)115(8,9)62-60-113(97,4)5)109-72-92(121-105-58-43-83(76-28-20-14-21-29-76)66-95(105)96-67-84(44-59-106(96)121)77-30-22-15-23-31-77)73-110-111(109)117(101)102-55-51-91(71-108(102)119(110)90-49-36-80(37-50-90)86-39-53-98-100(69-86)116(10,11)63-61-114(98,6)7)120-103-56-41-81(74-24-16-12-17-25-74)64-93(103)94-65-82(42-57-104(94)120)75-26-18-13-19-27-75/h12-59,64-73H,60-63H2,1-11H3.

What are the key properties of 5-(4-tert-butylphenyl)-11,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene?

5-(4-tert-butylphenyl)-11,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene has a molecular weight of 1559.91 g/mol, XLogP of 29.63, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-tert-butylphenyl)-11,17-bis(3,6-diphenylcarbazol-9-yl)-8,14-bis[4-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)phenyl]-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene is sourced from PubChem (CID 171425440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).