N-cyclohexa-2,4-dien-1-yl-N-methyl-4-[10-[4-(N-methylanilino)phenyl]anthracen-9-yl]aniline

C40H34N2 — CID 163485486

IUPACN-cyclohexa-2,4-dien-1-yl-N-methyl-4-[10-[4-(N-methylanilino)phenyl]anthracen-9-yl]aniline
SMILESCN(c1ccccc1)c1ccc(-c2c3ccccc3c(-c3ccc(N(C)C4C=CC=CC4)cc3)c3ccccc23)cc1
InChIInChI=1S/C40H34N2/c1-41(31-13-5-3-6-14-31)33-25-21-29(22-26-33)39-35-17-9-11-19-37(35)40(38-20-12-10-18-36(38)39)30-23-27-34(28-24-30)42(2)32-15-7-4-8-16-32/h3-15,17-28,32H,16H2,1-2H3
InChIKeyCIEDSFCOZRSSSG-UHFFFAOYSA-N
MW542.73 g/mol
LogP10.42
Rot. Bonds6

About N-cyclohexa-2,4-dien-1-yl-N-methyl-4-[10-[4-(N-methylanilino)phenyl]anthracen-9-yl]aniline

N-cyclohexa-2,4-dien-1-yl-N-methyl-4-[10-[4-(N-methylanilino)phenyl]anthracen-9-yl]aniline (PubChem CID 163485486) has the molecular formula C40H34N2 and a molecular weight of 542.73 g/mol. Its IUPAC name is N-cyclohexa-2,4-dien-1-yl-N-methyl-4-[10-[4-(N-methylanilino)phenyl]anthracen-9-yl]aniline.

Molecular Properties

Compound NameN-cyclohexa-2,4-dien-1-yl-N-methyl-4-[10-[4-(N-methylanilino)phenyl]anthracen-9-yl]aniline
PubChem CID163485486
Molecular FormulaC40H34N2
Molecular Weight542.73 g/mol
Exact Mass542.27
IUPAC NameN-cyclohexa-2,4-dien-1-yl-N-methyl-4-[10-[4-(N-methylanilino)phenyl]anthracen-9-yl]aniline
SMILESCN(c1ccccc1)c1ccc(-c2c3ccccc3c(-c3ccc(N(C)C4C=CC=CC4)cc3)c3ccccc23)cc1
InChIInChI=1S/C40H34N2/c1-41(31-13-5-3-6-14-31)33-25-21-29(22-26-33)39-35-17-9-11-19-37(35)40(38-20-12-10-18-36(38)39)30-23-27-34(28-24-30)42(2)32-15-7-4-8-16-32/h3-15,17-28,32H,16H2,1-2H3
InChIKeyCIEDSFCOZRSSSG-UHFFFAOYSA-N
XLogP10.42
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.73
LogP ≤ 510.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexa-2,4-dien-1-yl-N-methylaniline
CID 15822281
N-methyl-4-[10-[4-(N-methylanilino)phenyl]anthracen-9-yl]-N-phenylaniline
CID 148708974
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[10-[4-(N-phenylanilino)phenyl]-3,4-dihydroanthracen-9-yl]aniline
CID 71012747
6-N-cyclohexa-2,4-dien-1-yl-9,10-di(phenanthren-2-yl)-2-N,2-N,6-N-triphenylanthracene-2,6-diamine
CID 89049797
1-N-cyclohexa-2,4-dien-1-yl-4-N,4-N-diphenyl-1-N-[4-[4-(N-[4-(N-phenylanilino)cyclohexa-2,4-dien-1-yl]anilino)phenyl]phenyl]benzene-1,4-diamine
CID 143746563
cyclohexa-1,3-diene;N-methyl-N-phenylaniline
CID 163291837
N-methyl-N-phenylaniline;N-methyl-4-phenyl-N-(4-phenylphenyl)aniline
CID 157333767
N-cyclohexa-2,4-dien-1-yl-N-[4-(4-methylphenyl)phenyl]-3-triphenylen-2-ylaniline;ethane;2-(3-methylphenyl)triphenylene;toluene
CID 145321587
N-cyclohexa-2,4-dien-1-yl-N-phenyl-4-[4-[4-(N-phenylanilino)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]aniline
CID 144687013
1-N-phenyl-4-N-[4-[10-[4-(N-phenylanilino)phenyl]anthracen-9-yl]phenyl]-1-N-[4-[(E)-2-phenylethenyl]phenyl]-4-N-[4-(N-[4-[(E)-2-phenylethenyl]phenyl]anilino)phenyl]benzene-1,4-diamine
CID 22983474
1-N-phenyl-1-N-[4-(10-phenylanthracen-9-yl)phenyl]-4-N,4-N-bis(4-phenylphenyl)benzene-1,4-diamine
CID 59221806
4-N-(4-methylphenyl)-1-N,1-N-diphenyl-4-N-[4-(10-phenylanthracen-9-yl)phenyl]benzene-1,4-diamine
CID 59221804

Frequently Asked Questions

What is the IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-methyl-4-[10-[4-(N-methylanilino)phenyl]anthracen-9-yl]aniline?
The IUPAC name of N-cyclohexa-2,4-dien-1-yl-N-methyl-4-[10-[4-(N-methylanilino)phenyl]anthracen-9-yl]aniline (CID 163485486) is N-cyclohexa-2,4-dien-1-yl-N-methyl-4-[10-[4-(N-methylanilino)phenyl]anthracen-9-yl]aniline.
What is the SMILES notation for N-cyclohexa-2,4-dien-1-yl-N-methyl-4-[10-[4-(N-methylanilino)phenyl]anthracen-9-yl]aniline?
The canonical SMILES for N-cyclohexa-2,4-dien-1-yl-N-methyl-4-[10-[4-(N-methylanilino)phenyl]anthracen-9-yl]aniline is CN(c1ccccc1)c1ccc(-c2c3ccccc3c(-c3ccc(N(C)C4C=CC=CC4)cc3)c3ccccc23)cc1.
What is the InChIKey of N-cyclohexa-2,4-dien-1-yl-N-methyl-4-[10-[4-(N-methylanilino)phenyl]anthracen-9-yl]aniline?
The InChIKey is CIEDSFCOZRSSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N2/c1-41(31-13-5-3-6-14-31)33-25-21-29(22-26-33)39-35-17-9-11-19-37(35)40(38-20-12-10-18-36(38)39)30-23-27-34(28-24-30)42(2)32-15-7-4-8-16-32/h3-15,17-28,32H,16H2,1-2H3.
What are the key properties of N-cyclohexa-2,4-dien-1-yl-N-methyl-4-[10-[4-(N-methylanilino)phenyl]anthracen-9-yl]aniline?
N-cyclohexa-2,4-dien-1-yl-N-methyl-4-[10-[4-(N-methylanilino)phenyl]anthracen-9-yl]aniline has a molecular weight of 542.73 g/mol, XLogP of 10.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexa-2,4-dien-1-yl-N-methyl-4-[10-[4-(N-methylanilino)phenyl]anthracen-9-yl]aniline is sourced from PubChem (CID 163485486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).