3-[(E)-3-[4-[4-(5-methylcyclohepta-1,3,5,6-tetraen-1-yl)-N-[4-(3-methylphenyl)phenyl]anilino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde

C47H35NO2 — CID 173476968

IUPAC3-[(E)-3-[4-[4-(5-methylcyclohepta-1,3,5,6-tetraen-1-yl)-N-[4-(3-methylphenyl)phenyl]anilino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde
SMILESCC1=C=CC(c2ccc(N(c3ccc(/C=C/C(=O)c4cc5ccccc5cc4C=O)cc3)c3ccc(-c4cccc(C)c4)cc3)cc2)=CC=C1
InChIInChI=1S/C47H35NO2/c1-33-7-5-11-36(17-13-33)37-18-24-44(25-19-37)48(45-26-20-38(21-27-45)39-12-6-8-34(2)29-39)43-22-14-35(15-23-43)16-28-47(50)46-31-41-10-4-3-9-40(41)30-42(46)32-49/h3-12,14-32H,1-2H3/b28-16+
InChIKeyKANGXJHNCXWEMP-LQKURTRISA-N
MW645.80 g/mol
LogP12.05
Rot. Bonds9

About 3-[(E)-3-[4-[4-(5-methylcyclohepta-1,3,5,6-tetraen-1-yl)-N-[4-(3-methylphenyl)phenyl]anilino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde

3-[(E)-3-[4-[4-(5-methylcyclohepta-1,3,5,6-tetraen-1-yl)-N-[4-(3-methylphenyl)phenyl]anilino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde (PubChem CID 173476968) has the molecular formula C47H35NO2 and a molecular weight of 645.80 g/mol. Its IUPAC name is 3-[(E)-3-[4-[4-(5-methylcyclohepta-1,3,5,6-tetraen-1-yl)-N-[4-(3-methylphenyl)phenyl]anilino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde.

Molecular Properties

Compound Name3-[(E)-3-[4-[4-(5-methylcyclohepta-1,3,5,6-tetraen-1-yl)-N-[4-(3-methylphenyl)phenyl]anilino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde
PubChem CID173476968
Molecular FormulaC47H35NO2
Molecular Weight645.80 g/mol
Exact Mass645.27
IUPAC Name3-[(E)-3-[4-[4-(5-methylcyclohepta-1,3,5,6-tetraen-1-yl)-N-[4-(3-methylphenyl)phenyl]anilino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde
SMILESCC1=C=CC(c2ccc(N(c3ccc(/C=C/C(=O)c4cc5ccccc5cc4C=O)cc3)c3ccc(-c4cccc(C)c4)cc3)cc2)=CC=C1
InChIInChI=1S/C47H35NO2/c1-33-7-5-11-36(17-13-33)37-18-24-44(25-19-37)48(45-26-20-38(21-27-45)39-12-6-8-34(2)29-39)43-22-14-35(15-23-43)16-28-47(50)46-31-41-10-4-3-9-40(41)30-42(46)32-49/h3-12,14-32H,1-2H3/b28-16+
InChIKeyKANGXJHNCXWEMP-LQKURTRISA-N
XLogP12.05
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.80
LogP ≤ 512.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-3-[4-(4-methyl-N-(4-phenylphenyl)anilino)phenyl]prop-2-enoyl]benzaldehyde
CID 173476758
3-[(Z)-3-[4-(dithiophen-2-ylamino)phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde
CID 173466059
3-[(Z)-3-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde
CID 173476763
3-[3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]naphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde
CID 88966891
2-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]benzaldehyde
CID 173476667
N-[4-[2-[4-(N-(3-methylphenyl)-4-phenylanilino)phenyl]ethenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 91011081
4-(3-methylphenyl)-N,N-bis[4-(3-methylphenyl)phenyl]aniline
CID 12049245
3-methyl-N-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]-N-(4-phenylphenyl)aniline
CID 91343059
3-methyl-N-(3-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]aniline
CID 90810762
3-methyl-N-(3-methylphenyl)-N-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]aniline
CID 89068114
3-methyl-N-(4-methylphenyl)-N-[4-[4-[(E)-2-[4-[4-(N-phenylanilino)phenyl]phenyl]ethenyl]phenyl]phenyl]aniline
CID 89068068
3-[(Z)-3-(9-phenylcarbazol-3-yl)prop-2-enoyl]naphthalene-2-carbaldehyde
CID 173476755

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-[4-[4-(5-methylcyclohepta-1,3,5,6-tetraen-1-yl)-N-[4-(3-methylphenyl)phenyl]anilino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde?
The IUPAC name of 3-[(E)-3-[4-[4-(5-methylcyclohepta-1,3,5,6-tetraen-1-yl)-N-[4-(3-methylphenyl)phenyl]anilino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde (CID 173476968) is 3-[(E)-3-[4-[4-(5-methylcyclohepta-1,3,5,6-tetraen-1-yl)-N-[4-(3-methylphenyl)phenyl]anilino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde.
What is the SMILES notation for 3-[(E)-3-[4-[4-(5-methylcyclohepta-1,3,5,6-tetraen-1-yl)-N-[4-(3-methylphenyl)phenyl]anilino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde?
The canonical SMILES for 3-[(E)-3-[4-[4-(5-methylcyclohepta-1,3,5,6-tetraen-1-yl)-N-[4-(3-methylphenyl)phenyl]anilino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde is CC1=C=CC(c2ccc(N(c3ccc(/C=C/C(=O)c4cc5ccccc5cc4C=O)cc3)c3ccc(-c4cccc(C)c4)cc3)cc2)=CC=C1.
What is the InChIKey of 3-[(E)-3-[4-[4-(5-methylcyclohepta-1,3,5,6-tetraen-1-yl)-N-[4-(3-methylphenyl)phenyl]anilino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde?
The InChIKey is KANGXJHNCXWEMP-LQKURTRISA-N. The full InChI is InChI=1S/C47H35NO2/c1-33-7-5-11-36(17-13-33)37-18-24-44(25-19-37)48(45-26-20-38(21-27-45)39-12-6-8-34(2)29-39)43-22-14-35(15-23-43)16-28-47(50)46-31-41-10-4-3-9-40(41)30-42(46)32-49/h3-12,14-32H,1-2H3/b28-16+.
What are the key properties of 3-[(E)-3-[4-[4-(5-methylcyclohepta-1,3,5,6-tetraen-1-yl)-N-[4-(3-methylphenyl)phenyl]anilino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde?
3-[(E)-3-[4-[4-(5-methylcyclohepta-1,3,5,6-tetraen-1-yl)-N-[4-(3-methylphenyl)phenyl]anilino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde has a molecular weight of 645.80 g/mol, XLogP of 12.05, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-[4-[4-(5-methylcyclohepta-1,3,5,6-tetraen-1-yl)-N-[4-(3-methylphenyl)phenyl]anilino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde is sourced from PubChem (CID 173476968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).