2,3,5,6-tetradeuterio-4-[9-(2-phenylphenyl)carbazol-3-yl]-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline

C66H46N2 — CID 165383996

IUPAC2,3,5,6-tetradeuterio-4-[9-(2-phenylphenyl)carbazol-3-yl]-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
SMILES[2H]c1c([2H])c(N(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccc(-c3ccccc3-c3ccccc3)cc2)c([2H])c([2H])c1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1ccccc1
InChIInChI=1S/C66H46N2/c1-4-16-47(17-5-1)48-28-30-49(31-29-48)50-32-39-56(40-33-50)67(58-43-36-54(37-44-58)60-23-11-10-22-59(60)52-18-6-2-7-19-52)57-41-34-51(35-42-57)55-38-45-66-63(46-55)62-25-13-15-27-65(62)68(66)64-26-14-12-24-61(64)53-20-8-3-9-21-53/h1-46H/i34D,35D,41D,42D
InChIKeyDTVHMJPBAFRCGQ-RMBGDMNNSA-N
MW871.13 g/mol
LogP18.26
Rot. Bonds10

About 2,3,5,6-tetradeuterio-4-[9-(2-phenylphenyl)carbazol-3-yl]-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline

2,3,5,6-tetradeuterio-4-[9-(2-phenylphenyl)carbazol-3-yl]-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline (PubChem CID 165383996) has the molecular formula C66H46N2 and a molecular weight of 871.13 g/mol. Its IUPAC name is 2,3,5,6-tetradeuterio-4-[9-(2-phenylphenyl)carbazol-3-yl]-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline.

Molecular Properties

Compound Name2,3,5,6-tetradeuterio-4-[9-(2-phenylphenyl)carbazol-3-yl]-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
PubChem CID165383996
Molecular FormulaC66H46N2
Molecular Weight871.13 g/mol
Exact Mass870.39
IUPAC Name2,3,5,6-tetradeuterio-4-[9-(2-phenylphenyl)carbazol-3-yl]-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline
SMILES[2H]c1c([2H])c(N(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccc(-c3ccccc3-c3ccccc3)cc2)c([2H])c([2H])c1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1ccccc1
InChIInChI=1S/C66H46N2/c1-4-16-47(17-5-1)48-28-30-49(31-29-48)50-32-39-56(40-33-50)67(58-43-36-54(37-44-58)60-23-11-10-22-59(60)52-18-6-2-7-19-52)57-41-34-51(35-42-57)55-38-45-66-63(46-55)62-25-13-15-27-65(62)68(66)64-26-14-12-24-61(64)53-20-8-3-9-21-53/h1-46H/i34D,35D,41D,42D
InChIKeyDTVHMJPBAFRCGQ-RMBGDMNNSA-N
XLogP18.26
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500871.13
LogP ≤ 518.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,3,5,6-tetradeuterio-N-(4-phenylphenyl)-4-[9-(2-phenylphenyl)carbazol-3-yl]-N-[2,3,5,6-tetradeuterio-4-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline
CID 165384132
N-[4-[3-(2-carbazol-9-ylphenyl)phenyl]phenyl]-2,3,5,6-tetradeuterio-4-phenyl-N-(4-phenylphenyl)aniline
CID 166581694
N-[4-[3-(2-carbazol-9-ylphenyl)phenyl]-2,3,5,6-tetradeuteriophenyl]-2,3,5,6-tetradeuterio-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline
CID 166581716
2,3,5,6-tetradeuterio-4-(9-naphthalen-1-ylcarbazol-3-yl)-N-[4-(2-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline
CID 165383932
N-[4-(2-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
CID 134380712
N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-[4-(3,4-diphenylphenyl)phenyl]-4-(4-phenylphenyl)aniline
CID 164832068
N-[4-(2-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-[4-(3-phenylphenyl)phenyl]aniline
CID 138467769
N-[4-(2-carbazol-9-ylphenyl)phenyl]-3-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
CID 174278644
2,3,5,6-tetradeuterio-4-[9-(2-phenylphenyl)carbazol-3-yl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-N-[2,3,4-trideuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]aniline
CID 165384011
4-phenyl-N-[4-[4-[2-(2-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 155037999
2,3,5,6-tetradeuterio-4-(9-phenylcarbazol-3-yl)-N-(3-phenylphenyl)-N-(4-phenylphenyl)aniline
CID 165384299
N-[4-[4-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N,3-diphenylaniline
CID 167322503

Frequently Asked Questions

What is the IUPAC name of 2,3,5,6-tetradeuterio-4-[9-(2-phenylphenyl)carbazol-3-yl]-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline?
The IUPAC name of 2,3,5,6-tetradeuterio-4-[9-(2-phenylphenyl)carbazol-3-yl]-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline (CID 165383996) is 2,3,5,6-tetradeuterio-4-[9-(2-phenylphenyl)carbazol-3-yl]-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline.
What is the SMILES notation for 2,3,5,6-tetradeuterio-4-[9-(2-phenylphenyl)carbazol-3-yl]-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline?
The canonical SMILES for 2,3,5,6-tetradeuterio-4-[9-(2-phenylphenyl)carbazol-3-yl]-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline is [2H]c1c([2H])c(N(c2ccc(-c3ccc(-c4ccccc4)cc3)cc2)c2ccc(-c3ccccc3-c3ccccc3)cc2)c([2H])c([2H])c1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1-c1ccccc1.
What is the InChIKey of 2,3,5,6-tetradeuterio-4-[9-(2-phenylphenyl)carbazol-3-yl]-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline?
The InChIKey is DTVHMJPBAFRCGQ-RMBGDMNNSA-N. The full InChI is InChI=1S/C66H46N2/c1-4-16-47(17-5-1)48-28-30-49(31-29-48)50-32-39-56(40-33-50)67(58-43-36-54(37-44-58)60-23-11-10-22-59(60)52-18-6-2-7-19-52)57-41-34-51(35-42-57)55-38-45-66-63(46-55)62-25-13-15-27-65(62)68(66)64-26-14-12-24-61(64)53-20-8-3-9-21-53/h1-46H/i34D,35D,41D,42D.
What are the key properties of 2,3,5,6-tetradeuterio-4-[9-(2-phenylphenyl)carbazol-3-yl]-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline?
2,3,5,6-tetradeuterio-4-[9-(2-phenylphenyl)carbazol-3-yl]-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline has a molecular weight of 871.13 g/mol, XLogP of 18.26, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5,6-tetradeuterio-4-[9-(2-phenylphenyl)carbazol-3-yl]-N-[4-(2-phenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 165383996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).