11-tert-butyl-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis(1,3,6,7,8,9-hexadeuterio-2-phenyldibenzofuran-4-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

C94H63BN4O2 — CID 177124989

About 11-tert-butyl-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis(1,3,6,7,8,9-hexadeuterio-2-phenyldibenzofuran-4-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-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis(1,3,6,7,8,9-hexadeuterio-2-phenyldibenzofuran-4-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 177124989) has the molecular formula C94H63BN4O2 and a molecular weight of 1323.57 g/mol. Its IUPAC name is 11-tert-butyl-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis(1,3,6,7,8,9-hexadeuterio-2-phenyldibenzofuran-4-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-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis(1,3,6,7,8,9-hexadeuterio-2-phenyldibenzofuran-4-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: 177124989
• Molecular Formula: C94H63BN4O2
• Molecular Weight: 1323.57 g/mol
• Exact Mass: 1322.71
• IUPAC Name: 11-tert-butyl-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis(1,3,6,7,8,9-hexadeuterio-2-phenyldibenzofuran-4-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(-c4ccccc4)c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(C(C)(C)C)cc3N(c3c([2H])c(-c4ccccc4)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(-c6ccccc6)c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1c([2H])c(-c2ccccc2)c([2H])c2c1oc1c([2H])c([2H])c([2H])c([2H])c12
• InChI: InChI=1S/C94H63BN4O2/c1-94(2,3)66-54-85-91-86(55-66)99(88-53-65(61-30-14-7-15-31-61)51-76-72-35-19-23-39-90(72)101-93(76)88)84-57-68(97-80-37-21-17-33-70(80)74-49-63(41-47-82(74)97)59-26-10-5-11-27-59)43-45-78(84)95(91)77-44-42-67(96-79-36-20-16-32-69(79)73-48-62(40-46-81(73)96)58-24-8-4-9-25-58)56-83(77)98(85)87-52-64(60-28-12-6-13-29-60)50-75-71-34-18-22-38-89(71)100-92(75)87/h4-57H,1-3H3/i16D,17D,18D,19D,20D,21D,22D,23D,32D,33D,34D,35D,36D,37D,38D,39D,40D,41D,42D,43D,44D,45D,46D,47D,48D,49D,50D,51D,52D,53D,56D,57D
• InChIKey: PLXYVBNWGRUSPG-JFQKVOSESA-N
• XLogP: 23.73
• TPSA: 42.62 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1323.57
LogP ≤ 5	23.73
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-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis(1,3,6,7,8,9-hexadeuterio-2-phenyldibenzofuran-4-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-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis(1,3,6,7,8,9-hexadeuterio-2-phenyldibenzofuran-4-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 177124989) is 11-tert-butyl-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis(1,3,6,7,8,9-hexadeuterio-2-phenyldibenzofuran-4-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-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis(1,3,6,7,8,9-hexadeuterio-2-phenyldibenzofuran-4-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-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis(1,3,6,7,8,9-hexadeuterio-2-phenyldibenzofuran-4-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(-c4ccccc4)c([2H])c([2H])c32)c([2H])c2c1B1c3c(cc(C(C)(C)C)cc3N(c3c([2H])c(-c4ccccc4)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(-c6ccccc6)c([2H])c([2H])c54)c([2H])c([2H])c31)N2c1c([2H])c(-c2ccccc2)c([2H])c2c1oc1c([2H])c([2H])c([2H])c([2H])c12.

What is the InChIKey of 11-tert-butyl-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis(1,3,6,7,8,9-hexadeuterio-2-phenyldibenzofuran-4-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 PLXYVBNWGRUSPG-JFQKVOSESA-N. The full InChI is InChI=1S/C94H63BN4O2/c1-94(2,3)66-54-85-91-86(55-66)99(88-53-65(61-30-14-7-15-31-61)51-76-72-35-19-23-39-90(72)101-93(76)88)84-57-68(97-80-37-21-17-33-70(80)74-49-63(41-47-82(74)97)59-26-10-5-11-27-59)43-45-78(84)95(91)77-44-42-67(96-79-36-20-16-32-69(79)73-48-62(40-46-81(73)96)58-24-8-4-9-25-58)56-83(77)98(85)87-52-64(60-28-12-6-13-29-60)50-75-71-34-18-22-38-89(71)100-92(75)87/h4-57H,1-3H3/i16D,17D,18D,19D,20D,21D,22D,23D,32D,33D,34D,35D,36D,37D,38D,39D,40D,41D,42D,43D,44D,45D,46D,47D,48D,49D,50D,51D,52D,53D,56D,57D.

What are the key properties of 11-tert-butyl-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis(1,3,6,7,8,9-hexadeuterio-2-phenyldibenzofuran-4-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-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis(1,3,6,7,8,9-hexadeuterio-2-phenyldibenzofuran-4-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 1323.57 g/mol, XLogP of 23.73, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-3,4,6,16,18,19-hexadeuterio-5,17-bis(1,2,3,4,5,7,8-heptadeuterio-6-phenylcarbazol-9-yl)-8,14-bis(1,3,6,7,8,9-hexadeuterio-2-phenyldibenzofuran-4-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 177124989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).