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

C90H71BN4O2 — CID 177125042

About 11-tert-butyl-8,14-bis[3-(3-tert-butylphenyl)-1,2,6,7,8,9-hexadeuteriodibenzofuran-4-yl]-3,4,6,16,18,19-hexadeuterio-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

11-tert-butyl-8,14-bis[3-(3-tert-butylphenyl)-1,2,6,7,8,9-hexadeuteriodibenzofuran-4-yl]-3,4,6,16,18,19-hexadeuterio-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 177125042) has the molecular formula C90H71BN4O2 and a molecular weight of 1285.60 g/mol. Its IUPAC name is 11-tert-butyl-8,14-bis[3-(3-tert-butylphenyl)-1,2,6,7,8,9-hexadeuteriodibenzofuran-4-yl]-3,4,6,16,18,19-hexadeuterio-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: 11-tert-butyl-8,14-bis[3-(3-tert-butylphenyl)-1,2,6,7,8,9-hexadeuteriodibenzofuran-4-yl]-3,4,6,16,18,19-hexadeuterio-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: 177125042
• Molecular Formula: C90H71BN4O2
• Molecular Weight: 1285.60 g/mol
• Exact Mass: 1284.78
• IUPAC Name: 11-tert-butyl-8,14-bis[3-(3-tert-butylphenyl)-1,2,6,7,8,9-hexadeuteriodibenzofuran-4-yl]-3,4,6,16,18,19-hexadeuterio-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(C(C)(C)C)cc3N(c3c(-c4cccc(C(C)(C)C)c4)c([2H])c([2H])c4c3oc3c([2H])c([2H])c([2H])c([2H])c34)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)N2c1c(-c2cccc(C(C)(C)C)c2)c([2H])c([2H])c2c1oc1c([2H])c([2H])c([2H])c([2H])c12
• InChI: InChI=1S/C90H71BN4O2/c1-88(2,3)56-26-22-24-54(48-56)61-42-44-69-67-32-14-20-38-81(67)96-86(69)84(61)94-77-52-59(92-73-34-16-10-28-63(73)64-29-11-17-35-74(64)92)40-46-71(77)91-72-47-41-60(93-75-36-18-12-30-65(75)66-31-13-19-37-76(66)93)53-78(72)95(80-51-58(90(7,8)9)50-79(94)83(80)91)85-62(55-25-23-27-57(49-55)89(4,5)6)43-45-70-68-33-15-21-39-82(68)97-87(70)85/h10-53H,1-9H3/i10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,28D,29D,30D,31D,32D,33D,34D,35D,36D,37D,38D,39D,40D,41D,42D,43D,44D,45D,46D,47D,52D,53D
• InChIKey: HXLZQVDPGAMYFD-MIAAXRKPSA-N
• XLogP: 22.99
• TPSA: 42.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1285.60
LogP ≤ 5	22.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-tert-butyl-8,14-bis[3-(3-tert-butylphenyl)-1,2,6,7,8,9-hexadeuteriodibenzofuran-4-yl]-3,4,6,16,18,19-hexadeuterio-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 11-tert-butyl-8,14-bis[3-(3-tert-butylphenyl)-1,2,6,7,8,9-hexadeuteriodibenzofuran-4-yl]-3,4,6,16,18,19-hexadeuterio-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 177125042) is 11-tert-butyl-8,14-bis[3-(3-tert-butylphenyl)-1,2,6,7,8,9-hexadeuteriodibenzofuran-4-yl]-3,4,6,16,18,19-hexadeuterio-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 11-tert-butyl-8,14-bis[3-(3-tert-butylphenyl)-1,2,6,7,8,9-hexadeuteriodibenzofuran-4-yl]-3,4,6,16,18,19-hexadeuterio-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 11-tert-butyl-8,14-bis[3-(3-tert-butylphenyl)-1,2,6,7,8,9-hexadeuteriodibenzofuran-4-yl]-3,4,6,16,18,19-hexadeuterio-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(C(C)(C)C)cc3N(c3c(-c4cccc(C(C)(C)C)c4)c([2H])c([2H])c4c3oc3c([2H])c([2H])c([2H])c([2H])c34)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)N2c1c(-c2cccc(C(C)(C)C)c2)c([2H])c([2H])c2c1oc1c([2H])c([2H])c([2H])c([2H])c12.

What is the InChIKey of 11-tert-butyl-8,14-bis[3-(3-tert-butylphenyl)-1,2,6,7,8,9-hexadeuteriodibenzofuran-4-yl]-3,4,6,16,18,19-hexadeuterio-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 HXLZQVDPGAMYFD-MIAAXRKPSA-N. The full InChI is InChI=1S/C90H71BN4O2/c1-88(2,3)56-26-22-24-54(48-56)61-42-44-69-67-32-14-20-38-81(67)96-86(69)84(61)94-77-52-59(92-73-34-16-10-28-63(73)64-29-11-17-35-74(64)92)40-46-71(77)91-72-47-41-60(93-75-36-18-12-30-65(75)66-31-13-19-37-76(66)93)53-78(72)95(80-51-58(90(7,8)9)50-79(94)83(80)91)85-62(55-25-23-27-57(49-55)89(4,5)6)43-45-70-68-33-15-21-39-82(68)97-87(70)85/h10-53H,1-9H3/i10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,28D,29D,30D,31D,32D,33D,34D,35D,36D,37D,38D,39D,40D,41D,42D,43D,44D,45D,46D,47D,52D,53D.

What are the key properties of 11-tert-butyl-8,14-bis[3-(3-tert-butylphenyl)-1,2,6,7,8,9-hexadeuteriodibenzofuran-4-yl]-3,4,6,16,18,19-hexadeuterio-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?

11-tert-butyl-8,14-bis[3-(3-tert-butylphenyl)-1,2,6,7,8,9-hexadeuteriodibenzofuran-4-yl]-3,4,6,16,18,19-hexadeuterio-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 1285.60 g/mol, XLogP of 22.99, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-8,14-bis[3-(3-tert-butylphenyl)-1,2,6,7,8,9-hexadeuteriodibenzofuran-4-yl]-3,4,6,16,18,19-hexadeuterio-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 177125042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).