N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzothiophen-2-yl-3-methylcyclohexa-1,5-dien-1-yl)-4-phenylaniline

C55H40N2S — CID 154947190

IUPACN-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzothiophen-2-yl-3-methylcyclohexa-1,5-dien-1-yl)-4-phenylaniline
SMILESCC1C=C(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3-n3c4ccccc4c4ccccc43)cc2)C=CC1c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C55H40N2S/c1-37-35-44(32-33-45(37)41-27-34-55-50(36-41)49-18-8-12-22-54(49)58-55)56(42-28-23-39(24-29-42)38-13-3-2-4-14-38)43-30-25-40(26-31-43)46-15-5-9-19-51(46)57-52-20-10-6-16-47(52)48-17-7-11-21-53(48)57/h2-37,45H,1H3
InChIKeyKNXOMAXNASQHQC-UHFFFAOYSA-N
MW761.01 g/mol
LogP15.50
Rot. Bonds7

About N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzothiophen-2-yl-3-methylcyclohexa-1,5-dien-1-yl)-4-phenylaniline

N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzothiophen-2-yl-3-methylcyclohexa-1,5-dien-1-yl)-4-phenylaniline (PubChem CID 154947190) has the molecular formula C55H40N2S and a molecular weight of 761.01 g/mol. Its IUPAC name is N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzothiophen-2-yl-3-methylcyclohexa-1,5-dien-1-yl)-4-phenylaniline.

Molecular Properties

Compound NameN-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzothiophen-2-yl-3-methylcyclohexa-1,5-dien-1-yl)-4-phenylaniline
PubChem CID154947190
Molecular FormulaC55H40N2S
Molecular Weight761.01 g/mol
Exact Mass760.29
IUPAC NameN-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzothiophen-2-yl-3-methylcyclohexa-1,5-dien-1-yl)-4-phenylaniline
SMILESCC1C=C(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3-n3c4ccccc4c4ccccc43)cc2)C=CC1c1ccc2sc3ccccc3c2c1
InChIInChI=1S/C55H40N2S/c1-37-35-44(32-33-45(37)41-27-34-55-50(36-41)49-18-8-12-22-54(49)58-55)56(42-28-23-39(24-29-42)38-13-3-2-4-14-38)43-30-25-40(26-31-43)46-15-5-9-19-51(46)57-52-20-10-6-16-47(52)48-17-7-11-21-53(48)57/h2-37,45H,1H3
InChIKeyKNXOMAXNASQHQC-UHFFFAOYSA-N
XLogP15.50
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500761.01
LogP ≤ 515.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[6-methyl-4-(4-phenyl-N-(4-phenylphenyl)anilino)cyclohexa-2,4-dien-1-yl]phenyl]-9-phenyl-N-(4-phenylphenyl)carbazol-2-amine
CID 130349362
N,N-bis[4-(2-carbazol-9-ylphenyl)phenyl]-4-dibenzothiophen-3-ylaniline
CID 147107274
N-[4-[4-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-dibenzothiophen-2-ylphenyl)-4-phenylaniline;N-[4-[4-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-dibenzothiophen-3-ylphenyl)-4-phenylaniline;N-[4-[4-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-4-phenylaniline
CID 165005699
N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzothiophen-3-ylphenyl)-2-phenylaniline
CID 155396593
4-(2-carbazol-9-ylphenyl)-N-(4-dibenzothiophen-2-ylphenyl)-N-(4-phenylphenyl)naphthalen-1-amine
CID 167227669
N-[4-[4-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(2-phenylphenyl)dibenzothiophen-3-amine
CID 167322828
N-[4-(2-carbazol-9-ylphenyl)cyclohexa-1,5-dien-1-yl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 155396661
N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzothiophen-4-ylphenyl)-4-(2-phenylphenyl)aniline
CID 155396548
N-[4-[4-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-naphthalen-2-yldibenzothiophen-3-amine
CID 167322826
6-(9-dibenzothiophen-2-ylcarbazol-3-yl)-2-phenyl-9-(2-phenylphenyl)carbazole
CID 170072587
N-[4-(2-carbazol-9-ylphenyl)phenyl]-4-phenyl-N-[4-(2-phenylphenyl)phenyl]aniline
CID 134380712
9-[2-(3-dibenzothiophen-2-ylphenyl)phenyl]-3,6-bis(4-phenylphenyl)carbazole
CID 166037170

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzothiophen-2-yl-3-methylcyclohexa-1,5-dien-1-yl)-4-phenylaniline?
The IUPAC name of N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzothiophen-2-yl-3-methylcyclohexa-1,5-dien-1-yl)-4-phenylaniline (CID 154947190) is N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzothiophen-2-yl-3-methylcyclohexa-1,5-dien-1-yl)-4-phenylaniline.
What is the SMILES notation for N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzothiophen-2-yl-3-methylcyclohexa-1,5-dien-1-yl)-4-phenylaniline?
The canonical SMILES for N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzothiophen-2-yl-3-methylcyclohexa-1,5-dien-1-yl)-4-phenylaniline is CC1C=C(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3ccccc3-n3c4ccccc4c4ccccc43)cc2)C=CC1c1ccc2sc3ccccc3c2c1.
What is the InChIKey of N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzothiophen-2-yl-3-methylcyclohexa-1,5-dien-1-yl)-4-phenylaniline?
The InChIKey is KNXOMAXNASQHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H40N2S/c1-37-35-44(32-33-45(37)41-27-34-55-50(36-41)49-18-8-12-22-54(49)58-55)56(42-28-23-39(24-29-42)38-13-3-2-4-14-38)43-30-25-40(26-31-43)46-15-5-9-19-51(46)57-52-20-10-6-16-47(52)48-17-7-11-21-53(48)57/h2-37,45H,1H3.
What are the key properties of N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzothiophen-2-yl-3-methylcyclohexa-1,5-dien-1-yl)-4-phenylaniline?
N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzothiophen-2-yl-3-methylcyclohexa-1,5-dien-1-yl)-4-phenylaniline has a molecular weight of 761.01 g/mol, XLogP of 15.50, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzothiophen-2-yl-3-methylcyclohexa-1,5-dien-1-yl)-4-phenylaniline is sourced from PubChem (CID 154947190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).