5-N-[3,7-dimethyl-5-(N-phenylanilino)naphthalen-1-yl]-3,7-dimethyl-1-N,1-N,5-N-triphenylnaphthalene-1,5-diamine

C54H45N3 — CID 20754054

IUPAC5-N-[3,7-dimethyl-5-(N-phenylanilino)naphthalen-1-yl]-3,7-dimethyl-1-N,1-N,5-N-triphenylnaphthalene-1,5-diamine
SMILESCc1cc(N(c2ccccc2)c2cc(C)cc3c(N(c4ccccc4)c4ccccc4)cc(C)cc23)c2cc(C)cc(N(c3ccccc3)c3ccccc3)c2c1
InChIInChI=1S/C54H45N3/c1-38-32-49-47(51(34-38)55(42-20-10-5-11-21-42)43-22-12-6-13-23-43)30-40(3)36-53(49)57(46-28-18-9-19-29-46)54-37-41(4)31-48-50(54)33-39(2)35-52(48)56(44-24-14-7-15-25-44)45-26-16-8-17-27-45/h5-37H,1-4H3
InChIKeyIOOWKMHENFIAMS-UHFFFAOYSA-N
MW735.98 g/mol
LogP15.64
Rot. Bonds9

About 5-N-[3,7-dimethyl-5-(N-phenylanilino)naphthalen-1-yl]-3,7-dimethyl-1-N,1-N,5-N-triphenylnaphthalene-1,5-diamine

5-N-[3,7-dimethyl-5-(N-phenylanilino)naphthalen-1-yl]-3,7-dimethyl-1-N,1-N,5-N-triphenylnaphthalene-1,5-diamine (PubChem CID 20754054) has the molecular formula C54H45N3 and a molecular weight of 735.98 g/mol. Its IUPAC name is 5-N-[3,7-dimethyl-5-(N-phenylanilino)naphthalen-1-yl]-3,7-dimethyl-1-N,1-N,5-N-triphenylnaphthalene-1,5-diamine.

Molecular Properties

Compound Name5-N-[3,7-dimethyl-5-(N-phenylanilino)naphthalen-1-yl]-3,7-dimethyl-1-N,1-N,5-N-triphenylnaphthalene-1,5-diamine
PubChem CID20754054
Molecular FormulaC54H45N3
Molecular Weight735.98 g/mol
Exact Mass735.36
IUPAC Name5-N-[3,7-dimethyl-5-(N-phenylanilino)naphthalen-1-yl]-3,7-dimethyl-1-N,1-N,5-N-triphenylnaphthalene-1,5-diamine
SMILESCc1cc(N(c2ccccc2)c2cc(C)cc3c(N(c4ccccc4)c4ccccc4)cc(C)cc23)c2cc(C)cc(N(c3ccccc3)c3ccccc3)c2c1
InChIInChI=1S/C54H45N3/c1-38-32-49-47(51(34-38)55(42-20-10-5-11-21-42)43-22-12-6-13-23-43)30-40(3)36-53(49)57(46-28-18-9-19-29-46)54-37-41(4)31-48-50(54)33-39(2)35-52(48)56(44-24-14-7-15-25-44)45-26-16-8-17-27-45/h5-37H,1-4H3
InChIKeyIOOWKMHENFIAMS-UHFFFAOYSA-N
XLogP15.64
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.98
LogP ≤ 515.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 5-N-[3,7-dimethyl-5-(N-phenylanilino)naphthalen-1-yl]-3,7-dimethyl-1-N,1-N,5-N-triphenylnaphthalene-1,5-diamine with MolForge

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Related Compounds

2-methyl-6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
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ethane;6-N,6-N,12-N,12-N-tetraphenylchrysene-6,12-diamine
CID 91063235
1-N,5-N-bis[4-(3-methyl-N-(3-methylphenyl)anilino)phenyl]-1-N,5-N-diphenylnaphthalene-1,5-diamine
CID 20754061
N-(2,4-dimethylphenyl)-2,4-dimethyl-N-phenylaniline
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6-N,12-N-bis(4-methylphenyl)-6-N-phenyl-12-N-(4-phenylphenyl)chrysene-6,12-diamine
CID 137470587
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenylpyrene-1,6-diamine
CID 59260496
2-chloro-3-N-(3,5-diphenylphenyl)-5-methyl-1-N,1-N,3-N-triphenylbenzene-1,3-diamine
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2,5-dimethyl-N-(3-methylphenyl)-N-phenylaniline
CID 58932053
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CID 24872736
1-N,6-N-bis(3,5-dimethylphenyl)-1-N,6-N-diphenyl-3,8-di(propan-2-yl)pyrene-1,6-diamine
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Frequently Asked Questions

What is the IUPAC name of 5-N-[3,7-dimethyl-5-(N-phenylanilino)naphthalen-1-yl]-3,7-dimethyl-1-N,1-N,5-N-triphenylnaphthalene-1,5-diamine?
The IUPAC name of 5-N-[3,7-dimethyl-5-(N-phenylanilino)naphthalen-1-yl]-3,7-dimethyl-1-N,1-N,5-N-triphenylnaphthalene-1,5-diamine (CID 20754054) is 5-N-[3,7-dimethyl-5-(N-phenylanilino)naphthalen-1-yl]-3,7-dimethyl-1-N,1-N,5-N-triphenylnaphthalene-1,5-diamine.
What is the SMILES notation for 5-N-[3,7-dimethyl-5-(N-phenylanilino)naphthalen-1-yl]-3,7-dimethyl-1-N,1-N,5-N-triphenylnaphthalene-1,5-diamine?
The canonical SMILES for 5-N-[3,7-dimethyl-5-(N-phenylanilino)naphthalen-1-yl]-3,7-dimethyl-1-N,1-N,5-N-triphenylnaphthalene-1,5-diamine is Cc1cc(N(c2ccccc2)c2cc(C)cc3c(N(c4ccccc4)c4ccccc4)cc(C)cc23)c2cc(C)cc(N(c3ccccc3)c3ccccc3)c2c1.
What is the InChIKey of 5-N-[3,7-dimethyl-5-(N-phenylanilino)naphthalen-1-yl]-3,7-dimethyl-1-N,1-N,5-N-triphenylnaphthalene-1,5-diamine?
The InChIKey is IOOWKMHENFIAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H45N3/c1-38-32-49-47(51(34-38)55(42-20-10-5-11-21-42)43-22-12-6-13-23-43)30-40(3)36-53(49)57(46-28-18-9-19-29-46)54-37-41(4)31-48-50(54)33-39(2)35-52(48)56(44-24-14-7-15-25-44)45-26-16-8-17-27-45/h5-37H,1-4H3.
What are the key properties of 5-N-[3,7-dimethyl-5-(N-phenylanilino)naphthalen-1-yl]-3,7-dimethyl-1-N,1-N,5-N-triphenylnaphthalene-1,5-diamine?
5-N-[3,7-dimethyl-5-(N-phenylanilino)naphthalen-1-yl]-3,7-dimethyl-1-N,1-N,5-N-triphenylnaphthalene-1,5-diamine has a molecular weight of 735.98 g/mol, XLogP of 15.64, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-[3,7-dimethyl-5-(N-phenylanilino)naphthalen-1-yl]-3,7-dimethyl-1-N,1-N,5-N-triphenylnaphthalene-1,5-diamine is sourced from PubChem (CID 20754054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).