8-[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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

C90H75BN4 — CID 171423550

About 8-[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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 171423550) has the molecular formula C90H75BN4 and a molecular weight of 1245.56 g/mol. Its IUPAC name is 8-[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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: 171423550
• Molecular Formula: C90H75BN4
• Molecular Weight: 1245.56 g/mol
• Exact Mass: 1244.75
• IUPAC Name: 8-[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(-c4ccccc4)cc3N(c3c(-c4cccc(C(C)(C)C)c4)cc(C(C)(C)C)cc3-c3cccc(C(C)(C)C)c3)c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1ccccc1-c1ccccc1
• InChI: InChI=1S/C90H75BN4/c1-88(2,3)63-34-26-32-60(50-63)73-54-65(90(7,8)9)55-74(61-33-27-35-64(51-61)89(4,5)6)87(73)95-83-57-67(93-80-44-24-19-39-71(80)72-40-20-25-45-81(72)93)47-49-76(83)91-75-48-46-66(92-78-42-22-17-37-69(78)70-38-18-23-43-79(70)92)56-82(75)94(77-41-21-16-36-68(77)59-30-14-11-15-31-59)84-52-62(53-85(95)86(84)91)58-28-12-10-13-29-58/h10-57H,1-9H3/i17D,18D,19D,20D,22D,23D,24D,25D,37D,38D,39D,40D,42D,43D,44D,45D,46D,47D,48D,49D,56D,57D
• InChIKey: GQNHSDZTGTWXIN-KLOLMAJOSA-N
• XLogP: 22.52
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1245.56
LogP ≤ 5	22.52
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-[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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 171423550) is 8-[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(-c4ccccc4)cc3N(c3c(-c4cccc(C(C)(C)C)c4)cc(C(C)(C)C)cc3-c3cccc(C(C)(C)C)c3)c3c([2H])c(-n4c5c([2H])c([2H])c([2H])c([2H])c5c5c([2H])c([2H])c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1ccccc1-c1ccccc1.

What is the InChIKey of 8-[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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 GQNHSDZTGTWXIN-KLOLMAJOSA-N. The full InChI is InChI=1S/C90H75BN4/c1-88(2,3)63-34-26-32-60(50-63)73-54-65(90(7,8)9)55-74(61-33-27-35-64(51-61)89(4,5)6)87(73)95-83-57-67(93-80-44-24-19-39-71(80)72-40-20-25-45-81(72)93)47-49-76(83)91-75-48-46-66(92-78-42-22-17-37-69(78)70-38-18-23-43-79(70)92)56-82(75)94(77-41-21-16-36-68(77)59-30-14-11-15-31-59)84-52-62(53-85(95)86(84)91)58-28-12-10-13-29-58/h10-57H,1-9H3/i17D,18D,19D,20D,22D,23D,24D,25D,37D,38D,39D,40D,42D,43D,44D,45D,46D,47D,48D,49D,56D,57D.

What are the key properties of 8-[4-tert-butyl-2,6-bis(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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 1245.56 g/mol, XLogP of 22.52, 8 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-bis(3-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-11-phenyl-14-(2-phenylphenyl)-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 171423550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).