11-(3,5-ditert-butylphenyl)-5,17-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),3,5,9,11,13(21),15(20),16,18-nonaene

C120H107BN4 — CID 171425809

About 11-(3,5-ditert-butylphenyl)-5,17-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),3,5,9,11,13(21),15(20),16,18-nonaene

11-(3,5-ditert-butylphenyl)-5,17-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),3,5,9,11,13(21),15(20),16,18-nonaene (PubChem CID 171425809) has the molecular formula C120H107BN4 and a molecular weight of 1616.02 g/mol. Its IUPAC name is 11-(3,5-ditert-butylphenyl)-5,17-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),3,5,9,11,13(21),15(20),16,18-nonaene.

Molecular Properties

• Compound Name: 11-(3,5-ditert-butylphenyl)-5,17-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),3,5,9,11,13(21),15(20),16,18-nonaene
• PubChem CID: 171425809
• Molecular Formula: C120H107BN4
• Molecular Weight: 1616.02 g/mol
• Exact Mass: 1614.86
• IUPAC Name: 11-(3,5-ditert-butylphenyl)-5,17-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),3,5,9,11,13(21),15(20),16,18-nonaene
• SMILES: CC(C)(C)c1cc(-c2cc3c4c(c2)N(c2ccc(-c5ccc6c(c5)C(C)(C)CCC6(C)C)cc2)c2cc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)ccc2B4c2ccc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)cc2N3c2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C120H107BN4/c1-115(2,3)90-63-88(64-91(73-90)116(4,5)6)89-71-112-114-113(72-89)123(93-47-37-81(38-48-93)87-40-52-101-103(70-87)120(13,14)62-60-118(101,9)10)111-75-95(125-108-57-43-84(78-31-23-17-24-32-78)67-98(108)99-68-85(44-58-109(99)125)79-33-25-18-26-34-79)50-54-105(111)121(114)104-53-49-94(74-110(104)122(112)92-45-35-80(36-46-92)86-39-51-100-102(69-86)119(11,12)61-59-117(100,7)8)124-106-55-41-82(76-27-19-15-20-28-76)65-96(106)97-66-83(42-56-107(97)124)77-29-21-16-22-30-77/h15-58,63-75H,59-62H2,1-14H3
• InChIKey: FCDMUZJQOIUBSN-UHFFFAOYSA-N
• XLogP: 30.93
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 125
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1616.02
LogP ≤ 5	30.93
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-(3,5-ditert-butylphenyl)-5,17-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),3,5,9,11,13(21),15(20),16,18-nonaene?

The IUPAC name of 11-(3,5-ditert-butylphenyl)-5,17-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),3,5,9,11,13(21),15(20),16,18-nonaene (CID 171425809) is 11-(3,5-ditert-butylphenyl)-5,17-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),3,5,9,11,13(21),15(20),16,18-nonaene.

What is the SMILES notation for 11-(3,5-ditert-butylphenyl)-5,17-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),3,5,9,11,13(21),15(20),16,18-nonaene?

The canonical SMILES for 11-(3,5-ditert-butylphenyl)-5,17-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),3,5,9,11,13(21),15(20),16,18-nonaene is CC(C)(C)c1cc(-c2cc3c4c(c2)N(c2ccc(-c5ccc6c(c5)C(C)(C)CCC6(C)C)cc2)c2cc(-n5c6ccc(-c7ccccc7)cc6c6cc(-c7ccccc7)ccc65)ccc2B4c2ccc(-n4c5ccc(-c6ccccc6)cc5c5cc(-c6ccccc6)ccc54)cc2N3c2ccc(-c3ccc4c(c3)C(C)(C)CCC4(C)C)cc2)cc(C(C)(C)C)c1.

What is the InChIKey of 11-(3,5-ditert-butylphenyl)-5,17-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),3,5,9,11,13(21),15(20),16,18-nonaene?

The InChIKey is FCDMUZJQOIUBSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C120H107BN4/c1-115(2,3)90-63-88(64-91(73-90)116(4,5)6)89-71-112-114-113(72-89)123(93-47-37-81(38-48-93)87-40-52-101-103(70-87)120(13,14)62-60-118(101,9)10)111-75-95(125-108-57-43-84(78-31-23-17-24-32-78)67-98(108)99-68-85(44-58-109(99)125)79-33-25-18-26-34-79)50-54-105(111)121(114)104-53-49-94(74-110(104)122(112)92-45-35-80(36-46-92)86-39-51-100-102(69-86)119(11,12)61-59-117(100,7)8)124-106-55-41-82(76-27-19-15-20-28-76)65-96(106)97-66-83(42-56-107(97)124)77-29-21-16-22-30-77/h15-58,63-75H,59-62H2,1-14H3.

What are the key properties of 11-(3,5-ditert-butylphenyl)-5,17-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),3,5,9,11,13(21),15(20),16,18-nonaene?

11-(3,5-ditert-butylphenyl)-5,17-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),3,5,9,11,13(21),15(20),16,18-nonaene has a molecular weight of 1616.02 g/mol, XLogP of 30.93, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3,5-ditert-butylphenyl)-5,17-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),3,5,9,11,13(21),15(20),16,18-nonaene is sourced from PubChem (CID 171425809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).