8-(4-tert-butyl-2,6-diphenylphenyl)-11-(9,9-dimethyl-10H-anthracen-2-yl)-14-[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-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

C126H89BN4 — CID 176650387

About 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(9,9-dimethyl-10H-anthracen-2-yl)-14-[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-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-diphenylphenyl)-11-(9,9-dimethyl-10H-anthracen-2-yl)-14-[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-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 176650387) has the molecular formula C126H89BN4 and a molecular weight of 1684.02 g/mol. Its IUPAC name is 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(9,9-dimethyl-10H-anthracen-2-yl)-14-[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-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-diphenylphenyl)-11-(9,9-dimethyl-10H-anthracen-2-yl)-14-[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-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: 176650387
• Molecular Formula: C126H89BN4
• Molecular Weight: 1684.02 g/mol
• Exact Mass: 1682.81
• IUPAC Name: 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(9,9-dimethyl-10H-anthracen-2-yl)-14-[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-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]c1c([2H])c([2H])c2c(c1[2H])c1c(-c3ccccc3)c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-c3ccc4c(c3)C(C)(C)c3ccccc3C4)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c(-c5ccccc5)c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2cccc3ccc4ccccc4c23)cccc1-c1cccc2ccc3ccccc3c12
• InChI: InChI=1S/C126H89BN4/c1-125(2,3)91-75-104(81-37-14-8-15-38-81)124(105(76-91)82-39-16-9-17-40-82)131-115-78-93(129-111-58-27-24-49-103(111)121-97(51-32-60-113(121)129)80-35-12-7-13-36-80)68-70-109(115)127-108-69-67-92(128-110-57-26-23-48-102(110)120-96(50-31-59-112(120)128)79-33-10-6-11-34-79)77-114(108)130(116-73-90(74-117(131)122(116)127)87-65-66-89-71-88-43-20-25-56-106(88)126(4,5)107(89)72-87)123-100(98-52-28-44-85-63-61-83-41-18-21-46-94(83)118(85)98)54-30-55-101(123)99-53-29-45-86-64-62-84-42-19-22-47-95(84)119(86)99/h6-70,72-78H,71H2,1-5H3/i23D,24D,26D,27D,31D,32D,48D,49D,50D,51D,57D,58D,59D,60D
• InChIKey: PDYSYAHQZSXFME-MJPYAIMWSA-N
• XLogP: 31.77
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1684.02
LogP ≤ 5	31.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(9,9-dimethyl-10H-anthracen-2-yl)-14-[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-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-diphenylphenyl)-11-(9,9-dimethyl-10H-anthracen-2-yl)-14-[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-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 176650387) is 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(9,9-dimethyl-10H-anthracen-2-yl)-14-[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-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-diphenylphenyl)-11-(9,9-dimethyl-10H-anthracen-2-yl)-14-[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-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-diphenylphenyl)-11-(9,9-dimethyl-10H-anthracen-2-yl)-14-[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-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]c1c([2H])c([2H])c2c(c1[2H])c1c(-c3ccccc3)c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cc(C(C)(C)C)cc1-c1ccccc1)c1cc(-c3ccc4c(c3)C(C)(C)c3ccccc3C4)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c(-c5ccccc5)c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2cccc3ccc4ccccc4c23)cccc1-c1cccc2ccc3ccccc3c12.

What is the InChIKey of 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(9,9-dimethyl-10H-anthracen-2-yl)-14-[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-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 PDYSYAHQZSXFME-MJPYAIMWSA-N. The full InChI is InChI=1S/C126H89BN4/c1-125(2,3)91-75-104(81-37-14-8-15-38-81)124(105(76-91)82-39-16-9-17-40-82)131-115-78-93(129-111-58-27-24-49-103(111)121-97(51-32-60-113(121)129)80-35-12-7-13-36-80)68-70-109(115)127-108-69-67-92(128-110-57-26-23-48-102(110)120-96(50-31-59-112(120)128)79-33-10-6-11-34-79)77-114(108)130(116-73-90(74-117(131)122(116)127)87-65-66-89-71-88-43-20-25-56-106(88)126(4,5)107(89)72-87)123-100(98-52-28-44-85-63-61-83-41-18-21-46-94(83)118(85)98)54-30-55-101(123)99-53-29-45-86-64-62-84-42-19-22-47-95(84)119(86)99/h6-70,72-78H,71H2,1-5H3/i23D,24D,26D,27D,31D,32D,48D,49D,50D,51D,57D,58D,59D,60D.

What are the key properties of 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(9,9-dimethyl-10H-anthracen-2-yl)-14-[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-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-diphenylphenyl)-11-(9,9-dimethyl-10H-anthracen-2-yl)-14-[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-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 1684.02 g/mol, XLogP of 31.77, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(4-tert-butyl-2,6-diphenylphenyl)-11-(9,9-dimethyl-10H-anthracen-2-yl)-14-[2,6-di(phenanthren-4-yl)phenyl]-5,17-bis(1,2,3,4,6,7,8-heptadeuterio-5-phenylcarbazol-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 176650387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).