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

C106H75BN4 — CID 171730392

About 11-tert-butyl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis[2-phenyl-6-[3-(4-phenylphenyl)phenyl]phenyl]-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-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis[2-phenyl-6-[3-(4-phenylphenyl)phenyl]phenyl]-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 171730392) has the molecular formula C106H75BN4 and a molecular weight of 1431.70 g/mol. Its IUPAC name is 11-tert-butyl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis[2-phenyl-6-[3-(4-phenylphenyl)phenyl]phenyl]-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-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis[2-phenyl-6-[3-(4-phenylphenyl)phenyl]phenyl]-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: 171730392
• Molecular Formula: C106H75BN4
• Molecular Weight: 1431.70 g/mol
• Exact Mass: 1430.71
• IUPAC Name: 11-tert-butyl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis[2-phenyl-6-[3-(4-phenylphenyl)phenyl]phenyl]-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([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1cccc(-c3ccc(-c4ccccc4)cc3)c1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2ccccc2)cccc1-c1cccc(-c2ccc(-c3ccccc3)cc2)c1
• InChI: InChI=1S/C106H75BN4/c1-106(2,3)82-66-101-103-102(67-82)111(105-86(77-34-14-7-15-35-77)45-27-47-88(105)81-39-25-37-79(65-81)75-58-54-73(55-59-75)71-30-10-5-11-31-71)100-69-84(109-97-50-22-18-42-91(97)92-43-19-23-51-98(92)109)61-63-94(100)107(103)93-62-60-83(108-95-48-20-16-40-89(95)90-41-17-21-49-96(90)108)68-99(93)110(101)104-85(76-32-12-6-13-33-76)44-26-46-87(104)80-38-24-36-78(64-80)74-56-52-72(53-57-74)70-28-8-4-9-29-70/h4-69H,1-3H3/i16D,17D,18D,19D,20D,21D,22D,23D,40D,41D,42D,43D,48D,49D,50D,51D
• InChIKey: QMGQENCAPSANKR-SFNXNZGPSA-N
• XLogP: 26.60
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1431.70
LogP ≤ 5	26.60
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 11-tert-butyl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis[2-phenyl-6-[3-(4-phenylphenyl)phenyl]phenyl]-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-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis[2-phenyl-6-[3-(4-phenylphenyl)phenyl]phenyl]-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 171730392) is 11-tert-butyl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis[2-phenyl-6-[3-(4-phenylphenyl)phenyl]phenyl]-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-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis[2-phenyl-6-[3-(4-phenylphenyl)phenyl]phenyl]-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-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis[2-phenyl-6-[3-(4-phenylphenyl)phenyl]phenyl]-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([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1ccc2c(c1)N(c1c(-c3ccccc3)cccc1-c1cccc(-c3ccc(-c4ccccc4)cc3)c1)c1cc(C(C)(C)C)cc3c1B2c1ccc(-n2c4c([2H])c([2H])c([2H])c([2H])c4c4c([2H])c([2H])c([2H])c([2H])c42)cc1N3c1c(-c2ccccc2)cccc1-c1cccc(-c2ccc(-c3ccccc3)cc2)c1.

What is the InChIKey of 11-tert-butyl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis[2-phenyl-6-[3-(4-phenylphenyl)phenyl]phenyl]-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 QMGQENCAPSANKR-SFNXNZGPSA-N. The full InChI is InChI=1S/C106H75BN4/c1-106(2,3)82-66-101-103-102(67-82)111(105-86(77-34-14-7-15-35-77)45-27-47-88(105)81-39-25-37-79(65-81)75-58-54-73(55-59-75)71-30-10-5-11-31-71)100-69-84(109-97-50-22-18-42-91(97)92-43-19-23-51-98(92)109)61-63-94(100)107(103)93-62-60-83(108-95-48-20-16-40-89(95)90-41-17-21-49-96(90)108)68-99(93)110(101)104-85(76-32-12-6-13-33-76)44-26-46-87(104)80-38-24-36-78(64-80)74-56-52-72(53-57-74)70-28-8-4-9-29-70/h4-69H,1-3H3/i16D,17D,18D,19D,20D,21D,22D,23D,40D,41D,42D,43D,48D,49D,50D,51D.

What are the key properties of 11-tert-butyl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis[2-phenyl-6-[3-(4-phenylphenyl)phenyl]phenyl]-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-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis[2-phenyl-6-[3-(4-phenylphenyl)phenyl]phenyl]-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 1431.70 g/mol, XLogP of 26.60, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-5,17-bis(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-8,14-bis[2-phenyl-6-[3-(4-phenylphenyl)phenyl]phenyl]-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 171730392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).