8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-11-dibenzofuran-2-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

C86H65BN4O — CID 171423594

About 8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-11-dibenzofuran-2-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

8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-11-dibenzofuran-2-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 171423594) has the molecular formula C86H65BN4O and a molecular weight of 1203.44 g/mol. Its IUPAC name is 8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-11-dibenzofuran-2-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: 8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-11-dibenzofuran-2-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: 171423594
• Molecular Formula: C86H65BN4O
• Molecular Weight: 1203.44 g/mol
• Exact Mass: 1202.66
• IUPAC Name: 8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-11-dibenzofuran-2-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]c1c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(-c4ccc5oc6ccccc6c5c4)cc3N(c3ccccc3-c3ccc(C(C)(C)C)cc3)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-c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C86H65BN4O/c1-85(2,3)58-40-35-54(36-41-58)62-21-7-14-28-72(62)90-78-52-60(88-74-30-16-9-23-64(74)65-24-10-17-31-75(65)88)44-46-70(78)87-71-47-45-61(89-76-32-18-11-25-66(76)67-26-12-19-33-77(67)89)53-79(71)91(73-29-15-8-22-63(73)55-37-42-59(43-38-55)86(4,5)6)81-51-57(50-80(90)84(81)87)56-39-48-83-69(49-56)68-27-13-20-34-82(68)92-83/h7-53H,1-6H3/i9D,10D,11D,12D,16D,17D,18D,19D,23D,24D,25D,26D,30D,31D,32D,33D,44D,45D,46D,47D,52D,53D
• InChIKey: OFCXYFHISCWEKS-OUHPEZJCSA-N
• XLogP: 21.46
• TPSA: 29.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1203.44
LogP ≤ 5	21.46
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 8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-11-dibenzofuran-2-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 8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-11-dibenzofuran-2-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 171423594) is 8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-11-dibenzofuran-2-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 8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-11-dibenzofuran-2-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 8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-11-dibenzofuran-2-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]c1c([2H])c(-n2c3c([2H])c([2H])c([2H])c([2H])c3c3c([2H])c([2H])c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(-c4ccc5oc6ccccc6c5c4)cc3N(c3ccccc3-c3ccc(C(C)(C)C)cc3)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-c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-11-dibenzofuran-2-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 OFCXYFHISCWEKS-OUHPEZJCSA-N. The full InChI is InChI=1S/C86H65BN4O/c1-85(2,3)58-40-35-54(36-41-58)62-21-7-14-28-72(62)90-78-52-60(88-74-30-16-9-23-64(74)65-24-10-17-31-75(65)88)44-46-70(78)87-71-47-45-61(89-76-32-18-11-25-66(76)67-26-12-19-33-77(67)89)53-79(71)91(73-29-15-8-22-63(73)55-37-42-59(43-38-55)86(4,5)6)81-51-57(50-80(90)84(81)87)56-39-48-83-69(49-56)68-27-13-20-34-82(68)92-83/h7-53H,1-6H3/i9D,10D,11D,12D,16D,17D,18D,19D,23D,24D,25D,26D,30D,31D,32D,33D,44D,45D,46D,47D,52D,53D.

What are the key properties of 8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-11-dibenzofuran-2-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?

8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-11-dibenzofuran-2-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 1203.44 g/mol, XLogP of 21.46, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 8,14-bis[2-(4-tert-butylphenyl)phenyl]-3,4,6,16,18,19-hexadeuterio-11-dibenzofuran-2-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 171423594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).