3-[3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]naphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde

C48H37NO2 — CID 88966891

IUPAC3-[3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]naphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde
SMILESCC(C)(C)c1ccc2cc(N(c3ccc4cc(C=CC(=O)c5cc6ccccc6cc5C=O)ccc4c3)c3cccc4ccccc34)ccc2c1
InChIInChI=1S/C48H37NO2/c1-48(2,3)41-21-18-39-29-43(23-20-37(39)27-41)49(46-14-8-12-33-9-6-7-13-44(33)46)42-22-19-36-25-32(15-17-38(36)28-42)16-24-47(51)45-30-35-11-5-4-10-34(35)26-40(45)31-50/h4-31H,1-3H3
InChIKeyQHHSNCANJPCGOP-UHFFFAOYSA-N
MW659.83 g/mol
LogP12.78
Rot. Bonds7

About 3-[3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]naphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde

3-[3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]naphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde (PubChem CID 88966891) has the molecular formula C48H37NO2 and a molecular weight of 659.83 g/mol. Its IUPAC name is 3-[3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]naphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde.

Molecular Properties

Compound Name3-[3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]naphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde
PubChem CID88966891
Molecular FormulaC48H37NO2
Molecular Weight659.83 g/mol
Exact Mass659.28
IUPAC Name3-[3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]naphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde
SMILESCC(C)(C)c1ccc2cc(N(c3ccc4cc(C=CC(=O)c5cc6ccccc6cc5C=O)ccc4c3)c3cccc4ccccc34)ccc2c1
InChIInChI=1S/C48H37NO2/c1-48(2,3)41-21-18-39-29-43(23-20-37(39)27-41)49(46-14-8-12-33-9-6-7-13-44(33)46)42-22-19-36-25-32(15-17-38(36)28-42)16-24-47(51)45-30-35-11-5-4-10-34(35)26-40(45)31-50/h4-31H,1-3H3
InChIKeyQHHSNCANJPCGOP-UHFFFAOYSA-N
XLogP12.78
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.83
LogP ≤ 512.78
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

3-[(E)-3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]-3,4-dihydronaphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde
CID 173472404
N-[4-[(E)-2-[4-(4-tert-butyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenyl]-N-naphthalen-2-ylnaphthalen-2-amine
CID 89067707
6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalene-2-carbaldehyde
CID 88907178
N-[4-[2-[4-(4-tert-butyl-N-naphthalen-1-ylanilino)phenyl]ethenyl]phenyl]-N-phenylnaphthalen-2-amine
CID 91122329
N-naphthalen-1-yl-6-[(E)-2-[6-(N-naphthalen-1-ylanilino)naphthalen-2-yl]ethenyl]-N-phenylnaphthalen-2-amine
CID 58870889
N-naphthalen-1-yl-6-[(E)-2-[4-(N-naphthalen-1-ylanilino)phenyl]ethenyl]-N-phenylnaphthalen-2-amine
CID 59270592
3-[(Z)-3-[4-[bis(9,9-dimethylfluoren-2-yl)amino]phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde
CID 173476763
2-[2-[6-[naphthalen-1-yl(naphthalen-2-yl)amino]naphthalen-2-yl]ethenoxymethyl]benzaldehyde
CID 88966794
3-[(Z)-3-[4-(dithiophen-2-ylamino)phenyl]prop-2-enoyl]naphthalene-2-carbaldehyde
CID 173466059
N-naphthalen-1-yl-6-[(E)-2-[6-(N-naphthalen-1-yl-4-trimethylsilylanilino)naphthalen-2-yl]ethenyl]-N-(4-trimethylsilylphenyl)naphthalen-2-amine
CID 140926321
N-[4-[(E)-2-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)phenyl]ethenyl]phenyl]-N-phenylnaphthalen-1-amine
CID 89067517
N-[4-[4-[(E)-2-[4-[4-(4-tert-butyl-N-naphthalen-1-ylanilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(4-tert-butylphenyl)naphthalen-1-amine
CID 89068086

Frequently Asked Questions

What is the IUPAC name of 3-[3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]naphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde?
The IUPAC name of 3-[3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]naphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde (CID 88966891) is 3-[3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]naphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde.
What is the SMILES notation for 3-[3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]naphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde?
The canonical SMILES for 3-[3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]naphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde is CC(C)(C)c1ccc2cc(N(c3ccc4cc(C=CC(=O)c5cc6ccccc6cc5C=O)ccc4c3)c3cccc4ccccc34)ccc2c1.
What is the InChIKey of 3-[3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]naphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde?
The InChIKey is QHHSNCANJPCGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37NO2/c1-48(2,3)41-21-18-39-29-43(23-20-37(39)27-41)49(46-14-8-12-33-9-6-7-13-44(33)46)42-22-19-36-25-32(15-17-38(36)28-42)16-24-47(51)45-30-35-11-5-4-10-34(35)26-40(45)31-50/h4-31H,1-3H3.
What are the key properties of 3-[3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]naphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde?
3-[3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]naphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde has a molecular weight of 659.83 g/mol, XLogP of 12.78, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[6-[(6-tert-butylnaphthalen-2-yl)-naphthalen-1-ylamino]naphthalen-2-yl]prop-2-enoyl]naphthalene-2-carbaldehyde is sourced from PubChem (CID 88966891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).