8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-(9,9-diphenylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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

C123H91BN4O — CID 172518509

About 8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-(9,9-diphenylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-(9,9-diphenylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 172518509) has the molecular formula C123H91BN4O and a molecular weight of 1670.03 g/mol. Its IUPAC name is 8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-(9,9-diphenylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-(9,9-diphenylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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: 172518509
• Molecular Formula: C123H91BN4O
• Molecular Weight: 1670.03 g/mol
• Exact Mass: 1668.84
• IUPAC Name: 8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-(9,9-diphenylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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: [2H]c1cc(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)cc2c1B1c3c([2H])cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)cc3N(c3c(-c4cccc(-c5ccccc5)c4)cc(C(C)(C)C)cc3-c3cccc(-c4ccccc4)c3)c3cc(-c4ccc5c(c4)Oc4ccccc4C5(c4ccccc4)c4ccccc4)cc(c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C123H91BN4O/c1-121(2,3)92-74-100(82-41-17-9-18-42-82)119(101(75-92)83-43-19-10-20-44-83)127-112-78-94(125-108-58-30-25-53-96(108)97-54-26-31-59-109(97)125)64-67-106(112)124-107-68-65-95(126-110-60-32-27-55-98(110)99-56-28-33-61-111(99)126)79-113(107)128(120-102(87-47-35-45-84(69-87)80-37-13-7-14-38-80)76-93(122(4,5)6)77-103(120)88-48-36-46-85(70-88)81-39-15-8-16-40-81)115-72-89(71-114(127)118(115)124)86-63-66-105-117(73-86)129-116-62-34-29-57-104(116)123(105,90-49-21-11-22-50-90)91-51-23-12-24-52-91/h7-79H,1-6H3/i25D,26D,27D,28D,30D,31D,32D,33D,53D,54D,55D,56D,58D,59D,60D,61D,67D,68D
• InChIKey: QFTJHPQERSHSRH-DJOTWGCTSA-N
• XLogP: 30.72
• TPSA: 25.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1670.03
LogP ≤ 5	30.72
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-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-(9,9-diphenylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-(9,9-diphenylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 172518509) is 8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-(9,9-diphenylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-(9,9-diphenylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-(9,9-diphenylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 [2H]c1cc(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)cc2c1B1c3c([2H])cc(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)cc3N(c3c(-c4cccc(-c5ccccc5)c4)cc(C(C)(C)C)cc3-c3cccc(-c4ccccc4)c3)c3cc(-c4ccc5c(c4)Oc4ccccc4C5(c4ccccc4)c4ccccc4)cc(c31)N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-(9,9-diphenylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 QFTJHPQERSHSRH-DJOTWGCTSA-N. The full InChI is InChI=1S/C123H91BN4O/c1-121(2,3)92-74-100(82-41-17-9-18-42-82)119(101(75-92)83-43-19-10-20-44-83)127-112-78-94(125-108-58-30-25-53-96(108)97-54-26-31-59-109(97)125)64-67-106(112)124-107-68-65-95(126-110-60-32-27-55-98(110)99-56-28-33-61-111(99)126)79-113(107)128(120-102(87-47-35-45-84(69-87)80-37-13-7-14-38-80)76-93(122(4,5)6)77-103(120)88-48-36-46-85(70-88)81-39-15-8-16-40-81)115-72-89(71-114(127)118(115)124)86-63-66-105-117(73-86)129-116-62-34-29-57-104(116)123(105,90-49-21-11-22-50-90)91-51-23-12-24-52-91/h7-79H,1-6H3/i25D,26D,27D,28D,30D,31D,32D,33D,53D,54D,55D,56D,58D,59D,60D,61D,67D,68D.

What are the key properties of 8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-(9,9-diphenylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-(9,9-diphenylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 1670.03 g/mol, XLogP of 30.72, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-tert-butyl-2,6-bis(3-phenylphenyl)phenyl]-14-(4-tert-butyl-2,6-diphenylphenyl)-3,19-dideuterio-11-(9,9-diphenylxanthen-3-yl)-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-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 172518509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).