3-[11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-18-[3-(N-phenylanilino)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-nonaen-4-yl]-N,N-diphenylaniline

C106H78BN5 — CID 169076576

About 3-[11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-18-[3-(N-phenylanilino)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-nonaen-4-yl]-N,N-diphenylaniline

3-[11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-18-[3-(N-phenylanilino)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-nonaen-4-yl]-N,N-diphenylaniline (PubChem CID 169076576) has the molecular formula C106H78BN5 and a molecular weight of 1436.66 g/mol. Its IUPAC name is 3-[11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-18-[3-(N-phenylanilino)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-nonaen-4-yl]-N,N-diphenylaniline.

Molecular Properties

• Compound Name: 3-[11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-18-[3-(N-phenylanilino)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-nonaen-4-yl]-N,N-diphenylaniline
• PubChem CID: 169076576
• Molecular Formula: C106H78BN5
• Molecular Weight: 1436.66 g/mol
• Exact Mass: 1435.66
• IUPAC Name: 3-[11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-18-[3-(N-phenylanilino)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-nonaen-4-yl]-N,N-diphenylaniline
• SMILES: [2H]c1c([2H])c([2H])c2c(c1[2H])c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccc(-c4cccc(N(c5ccccc5)c5ccccc5)c4)cc1B3c1cc(-c3cccc(N(c4ccccc4)c4ccccc4)c3)ccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1
• InChI: InChI=1S/C106H78BN5/c1-106(2,3)81-62-65-98-94(70-81)93-54-28-29-59-97(93)110(98)88-71-101-103-102(72-88)112(105-91(75-38-16-6-17-39-75)57-33-58-92(105)76-40-18-7-19-41-76)100-64-61-80(78-43-31-53-87(67-78)109(84-48-24-10-25-49-84)85-50-26-11-27-51-85)69-96(100)107(103)95-68-79(77-42-30-52-86(66-77)108(82-44-20-8-21-45-82)83-46-22-9-23-47-83)60-63-99(95)111(101)104-89(73-34-12-4-13-35-73)55-32-56-90(104)74-36-14-5-15-37-74/h4-72H,1-3H3/i28D,29D,54D,59D
• InChIKey: BAVGYCKSVFNVAH-ZWMRWCSFSA-N
• XLogP: 27.11
• TPSA: 17.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 15
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1436.66
LogP ≤ 5	27.11
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 3-[11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-18-[3-(N-phenylanilino)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-nonaen-4-yl]-N,N-diphenylaniline?

The IUPAC name of 3-[11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-18-[3-(N-phenylanilino)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-nonaen-4-yl]-N,N-diphenylaniline (CID 169076576) is 3-[11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-18-[3-(N-phenylanilino)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-nonaen-4-yl]-N,N-diphenylaniline.

What is the SMILES notation for 3-[11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-18-[3-(N-phenylanilino)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-nonaen-4-yl]-N,N-diphenylaniline?

The canonical SMILES for 3-[11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-18-[3-(N-phenylanilino)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-nonaen-4-yl]-N,N-diphenylaniline is [2H]c1c([2H])c([2H])c2c(c1[2H])c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1ccc(-c4cccc(N(c5ccccc5)c5ccccc5)c4)cc1B3c1cc(-c3cccc(N(c4ccccc4)c4ccccc4)c3)ccc1N2c1c(-c2ccccc2)cccc1-c1ccccc1.

What is the InChIKey of 3-[11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-18-[3-(N-phenylanilino)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-nonaen-4-yl]-N,N-diphenylaniline?

The InChIKey is BAVGYCKSVFNVAH-ZWMRWCSFSA-N. The full InChI is InChI=1S/C106H78BN5/c1-106(2,3)81-62-65-98-94(70-81)93-54-28-29-59-97(93)110(98)88-71-101-103-102(72-88)112(105-91(75-38-16-6-17-39-75)57-33-58-92(105)76-40-18-7-19-41-76)100-64-61-80(78-43-31-53-87(67-78)109(84-48-24-10-25-49-84)85-50-26-11-27-51-85)69-96(100)107(103)95-68-79(77-42-30-52-86(66-77)108(82-44-20-8-21-45-82)83-46-22-9-23-47-83)60-63-99(95)111(101)104-89(73-34-12-4-13-35-73)55-32-56-90(104)74-36-14-5-15-37-74/h4-72H,1-3H3/i28D,29D,54D,59D.

What are the key properties of 3-[11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-18-[3-(N-phenylanilino)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-nonaen-4-yl]-N,N-diphenylaniline?

3-[11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-18-[3-(N-phenylanilino)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-nonaen-4-yl]-N,N-diphenylaniline has a molecular weight of 1436.66 g/mol, XLogP of 27.11, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[11-(6-tert-butyl-1,2,3,4-tetradeuteriocarbazol-9-yl)-8,14-bis(2,6-diphenylphenyl)-18-[3-(N-phenylanilino)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-nonaen-4-yl]-N,N-diphenylaniline is sourced from PubChem (CID 169076576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).