4-[9H-carbazol-1-yl-[4-(N-methylanilino)phenyl]methyl]-N-methyl-N-phenylaniline

C39H33N3 — CID 70460069

IUPAC4-[9H-carbazol-1-yl-[4-(N-methylanilino)phenyl]methyl]-N-methyl-N-phenylaniline
SMILESCN(c1ccccc1)c1ccc(C(c2ccc(N(C)c3ccccc3)cc2)c2cccc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C39H33N3/c1-41(30-12-5-3-6-13-30)32-24-20-28(21-25-32)38(29-22-26-33(27-23-29)42(2)31-14-7-4-8-15-31)36-18-11-17-35-34-16-9-10-19-37(34)40-39(35)36/h3-27,38,40H,1-2H3
InChIKeyZJVJYGPVEANFTI-UHFFFAOYSA-N
MW543.71 g/mol
LogP10.04
Rot. Bonds7

About 4-[9H-carbazol-1-yl-[4-(N-methylanilino)phenyl]methyl]-N-methyl-N-phenylaniline

4-[9H-carbazol-1-yl-[4-(N-methylanilino)phenyl]methyl]-N-methyl-N-phenylaniline (PubChem CID 70460069) has the molecular formula C39H33N3 and a molecular weight of 543.71 g/mol. Its IUPAC name is 4-[9H-carbazol-1-yl-[4-(N-methylanilino)phenyl]methyl]-N-methyl-N-phenylaniline.

Molecular Properties

Compound Name4-[9H-carbazol-1-yl-[4-(N-methylanilino)phenyl]methyl]-N-methyl-N-phenylaniline
PubChem CID70460069
Molecular FormulaC39H33N3
Molecular Weight543.71 g/mol
Exact Mass543.27
IUPAC Name4-[9H-carbazol-1-yl-[4-(N-methylanilino)phenyl]methyl]-N-methyl-N-phenylaniline
SMILESCN(c1ccccc1)c1ccc(C(c2ccc(N(C)c3ccccc3)cc2)c2cccc3c2[nH]c2ccccc23)cc1
InChIInChI=1S/C39H33N3/c1-41(30-12-5-3-6-13-30)32-24-20-28(21-25-32)38(29-22-26-33(27-23-29)42(2)31-14-7-4-8-15-31)36-18-11-17-35-34-16-9-10-19-37(34)40-39(35)36/h3-27,38,40H,1-2H3
InChIKeyZJVJYGPVEANFTI-UHFFFAOYSA-N
XLogP10.04
TPSA22.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.71
LogP ≤ 510.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[9H-carbazol-1-yl-[4-(N-methylanilino)phenyl]methyl]-N-methyl-N-phenylaniline?
The IUPAC name of 4-[9H-carbazol-1-yl-[4-(N-methylanilino)phenyl]methyl]-N-methyl-N-phenylaniline (CID 70460069) is 4-[9H-carbazol-1-yl-[4-(N-methylanilino)phenyl]methyl]-N-methyl-N-phenylaniline.
What is the SMILES notation for 4-[9H-carbazol-1-yl-[4-(N-methylanilino)phenyl]methyl]-N-methyl-N-phenylaniline?
The canonical SMILES for 4-[9H-carbazol-1-yl-[4-(N-methylanilino)phenyl]methyl]-N-methyl-N-phenylaniline is CN(c1ccccc1)c1ccc(C(c2ccc(N(C)c3ccccc3)cc2)c2cccc3c2[nH]c2ccccc23)cc1.
What is the InChIKey of 4-[9H-carbazol-1-yl-[4-(N-methylanilino)phenyl]methyl]-N-methyl-N-phenylaniline?
The InChIKey is ZJVJYGPVEANFTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H33N3/c1-41(30-12-5-3-6-13-30)32-24-20-28(21-25-32)38(29-22-26-33(27-23-29)42(2)31-14-7-4-8-15-31)36-18-11-17-35-34-16-9-10-19-37(34)40-39(35)36/h3-27,38,40H,1-2H3.
What are the key properties of 4-[9H-carbazol-1-yl-[4-(N-methylanilino)phenyl]methyl]-N-methyl-N-phenylaniline?
4-[9H-carbazol-1-yl-[4-(N-methylanilino)phenyl]methyl]-N-methyl-N-phenylaniline has a molecular weight of 543.71 g/mol, XLogP of 10.04, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9H-carbazol-1-yl-[4-(N-methylanilino)phenyl]methyl]-N-methyl-N-phenylaniline is sourced from PubChem (CID 70460069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).