6-fluoro-1-N,3-N-bis(3-methoxyphenyl)-4-methyl-1-N,3-N-bis(4-methylphenyl)naphthalene-1,3-diamine

C39H35FN2O2 — CID 22900163

IUPAC6-fluoro-1-N,3-N-bis(3-methoxyphenyl)-4-methyl-1-N,3-N-bis(4-methylphenyl)naphthalene-1,3-diamine
SMILESCOc1cccc(N(c2ccc(C)cc2)c2cc(N(c3ccc(C)cc3)c3cccc(OC)c3)c3ccc(F)cc3c2C)c1
InChIInChI=1S/C39H35FN2O2/c1-26-12-17-30(18-13-26)41(32-8-6-10-34(23-32)43-4)38-25-39(36-21-16-29(40)22-37(36)28(38)3)42(31-19-14-27(2)15-20-31)33-9-7-11-35(24-33)44-5/h6-25H,1-5H3
InChIKeyYIPYASWYQOFZBF-UHFFFAOYSA-N
MW582.72 g/mol
LogP10.86
Rot. Bonds8

About 6-fluoro-1-N,3-N-bis(3-methoxyphenyl)-4-methyl-1-N,3-N-bis(4-methylphenyl)naphthalene-1,3-diamine

6-fluoro-1-N,3-N-bis(3-methoxyphenyl)-4-methyl-1-N,3-N-bis(4-methylphenyl)naphthalene-1,3-diamine (PubChem CID 22900163) has the molecular formula C39H35FN2O2 and a molecular weight of 582.72 g/mol. Its IUPAC name is 6-fluoro-1-N,3-N-bis(3-methoxyphenyl)-4-methyl-1-N,3-N-bis(4-methylphenyl)naphthalene-1,3-diamine.

Molecular Properties

Compound Name6-fluoro-1-N,3-N-bis(3-methoxyphenyl)-4-methyl-1-N,3-N-bis(4-methylphenyl)naphthalene-1,3-diamine
PubChem CID22900163
Molecular FormulaC39H35FN2O2
Molecular Weight582.72 g/mol
Exact Mass582.27
IUPAC Name6-fluoro-1-N,3-N-bis(3-methoxyphenyl)-4-methyl-1-N,3-N-bis(4-methylphenyl)naphthalene-1,3-diamine
SMILESCOc1cccc(N(c2ccc(C)cc2)c2cc(N(c3ccc(C)cc3)c3cccc(OC)c3)c3ccc(F)cc3c2C)c1
InChIInChI=1S/C39H35FN2O2/c1-26-12-17-30(18-13-26)41(32-8-6-10-34(23-32)43-4)38-25-39(36-21-16-29(40)22-37(36)28(38)3)42(31-19-14-27(2)15-20-31)33-9-7-11-35(24-33)44-5/h6-25H,1-5H3
InChIKeyYIPYASWYQOFZBF-UHFFFAOYSA-N
XLogP10.86
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-1-N,3-N-bis(3-methoxyphenyl)-4-methyl-1-N,3-N-bis(4-methylphenyl)naphthalene-1,3-diamine?
The IUPAC name of 6-fluoro-1-N,3-N-bis(3-methoxyphenyl)-4-methyl-1-N,3-N-bis(4-methylphenyl)naphthalene-1,3-diamine (CID 22900163) is 6-fluoro-1-N,3-N-bis(3-methoxyphenyl)-4-methyl-1-N,3-N-bis(4-methylphenyl)naphthalene-1,3-diamine.
What is the SMILES notation for 6-fluoro-1-N,3-N-bis(3-methoxyphenyl)-4-methyl-1-N,3-N-bis(4-methylphenyl)naphthalene-1,3-diamine?
The canonical SMILES for 6-fluoro-1-N,3-N-bis(3-methoxyphenyl)-4-methyl-1-N,3-N-bis(4-methylphenyl)naphthalene-1,3-diamine is COc1cccc(N(c2ccc(C)cc2)c2cc(N(c3ccc(C)cc3)c3cccc(OC)c3)c3ccc(F)cc3c2C)c1.
What is the InChIKey of 6-fluoro-1-N,3-N-bis(3-methoxyphenyl)-4-methyl-1-N,3-N-bis(4-methylphenyl)naphthalene-1,3-diamine?
The InChIKey is YIPYASWYQOFZBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H35FN2O2/c1-26-12-17-30(18-13-26)41(32-8-6-10-34(23-32)43-4)38-25-39(36-21-16-29(40)22-37(36)28(38)3)42(31-19-14-27(2)15-20-31)33-9-7-11-35(24-33)44-5/h6-25H,1-5H3.
What are the key properties of 6-fluoro-1-N,3-N-bis(3-methoxyphenyl)-4-methyl-1-N,3-N-bis(4-methylphenyl)naphthalene-1,3-diamine?
6-fluoro-1-N,3-N-bis(3-methoxyphenyl)-4-methyl-1-N,3-N-bis(4-methylphenyl)naphthalene-1,3-diamine has a molecular weight of 582.72 g/mol, XLogP of 10.86, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-1-N,3-N-bis(3-methoxyphenyl)-4-methyl-1-N,3-N-bis(4-methylphenyl)naphthalene-1,3-diamine is sourced from PubChem (CID 22900163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).