8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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

C123H93BN4 — CID 177093218

About 8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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 177093218) has the molecular formula C123H93BN4 and a molecular weight of 1640.96 g/mol. Its IUPAC name is 8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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: 177093218
• Molecular Formula: C123H93BN4
• Molecular Weight: 1640.96 g/mol
• Exact Mass: 1639.77
• IUPAC Name: 8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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]C([2H])([2H])c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1cccc(-c4cccc(-c5ccccc5)c4)c1)c1cc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)ccc1B3c1ccc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cc1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cccc(-c2cccc(-c3ccccc3)c2)c1
• InChI: InChI=1S/C123H93BN4/c1-80-66-117-119-118(67-80)128(121-104(86-44-24-13-25-45-86)75-98(123(5,6)7)77-106(121)96-53-33-51-92(71-96)90-49-31-47-88(69-90)82-36-16-9-17-37-82)116-79-100(126-112-57-29-27-55-102(112)108-73-94(59-65-114(108)126)84-40-20-11-21-41-84)61-63-110(116)124(119)109-62-60-99(125-111-56-28-26-54-101(111)107-72-93(58-64-113(107)125)83-38-18-10-19-39-83)78-115(109)127(117)120-103(85-42-22-12-23-43-85)74-97(122(2,3)4)76-105(120)95-52-32-50-91(70-95)89-48-30-46-87(68-89)81-34-14-8-15-35-81/h8-79H,1-7H3/i1D3
• InChIKey: BBLIXLNINZPTDC-FIBGUPNXSA-N
• XLogP: 31.54
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 128
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1640.96
LogP ≤ 5	31.54
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 8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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 177093218) is 8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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]C([2H])([2H])c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1cccc(-c4cccc(-c5ccccc5)c4)c1)c1cc(-n4c5ccccc5c5cc(-c6ccccc6)ccc54)ccc1B3c1ccc(-n3c4ccccc4c4cc(-c5ccccc5)ccc43)cc1N2c1c(-c2ccccc2)cc(C(C)(C)C)cc1-c1cccc(-c2cccc(-c3ccccc3)c2)c1.

What is the InChIKey of 8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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 BBLIXLNINZPTDC-FIBGUPNXSA-N. The full InChI is InChI=1S/C123H93BN4/c1-80-66-117-119-118(67-80)128(121-104(86-44-24-13-25-45-86)75-98(123(5,6)7)77-106(121)96-53-33-51-92(71-96)90-49-31-47-88(69-90)82-36-16-9-17-37-82)116-79-100(126-112-57-29-27-55-102(112)108-73-94(59-65-114(108)126)84-40-20-11-21-41-84)61-63-110(116)124(119)109-62-60-99(125-111-56-28-26-54-101(111)107-72-93(58-64-113(107)125)83-38-18-10-19-39-83)78-115(109)127(117)120-103(85-42-22-12-23-43-85)74-97(122(2,3)4)76-105(120)95-52-32-50-91(70-95)89-48-30-46-87(68-89)81-34-14-8-15-35-81/h8-79H,1-7H3/i1D3.

What are the key properties of 8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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 1640.96 g/mol, XLogP of 31.54, 15 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[4-tert-butyl-2-phenyl-6-[3-(3-phenylphenyl)phenyl]phenyl]-5,17-bis(3-phenylcarbazol-9-yl)-11-(trideuteriomethyl)-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 177093218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).