1-N,3-N-bis[4-(4-ethylphenyl)phenyl]-1-N,3-N-bis(4-fluorophenyl)-6-methoxynaphthalene-1,3-diamine

C51H42F2N2O — CID 22900245

IUPAC1-N,3-N-bis[4-(4-ethylphenyl)phenyl]-1-N,3-N-bis(4-fluorophenyl)-6-methoxynaphthalene-1,3-diamine
SMILESCCc1ccc(-c2ccc(N(c3ccc(F)cc3)c3cc(N(c4ccc(F)cc4)c4ccc(-c5ccc(CC)cc5)cc4)c4ccc(OC)cc4c3)cc2)cc1
InChIInChI=1S/C51H42F2N2O/c1-4-35-6-10-37(11-7-35)39-14-22-44(23-15-39)54(45-26-18-42(52)19-27-45)48-32-41-33-49(56-3)30-31-50(41)51(34-48)55(47-28-20-43(53)21-29-47)46-24-16-40(17-25-46)38-12-8-36(5-2)9-13-38/h6-34H,4-5H2,1-3H3
InChIKeyDSDYJUKYOPBVII-UHFFFAOYSA-N
MW736.91 g/mol
LogP14.52
Rot. Bonds11

About 1-N,3-N-bis[4-(4-ethylphenyl)phenyl]-1-N,3-N-bis(4-fluorophenyl)-6-methoxynaphthalene-1,3-diamine

1-N,3-N-bis[4-(4-ethylphenyl)phenyl]-1-N,3-N-bis(4-fluorophenyl)-6-methoxynaphthalene-1,3-diamine (PubChem CID 22900245) has the molecular formula C51H42F2N2O and a molecular weight of 736.91 g/mol. Its IUPAC name is 1-N,3-N-bis[4-(4-ethylphenyl)phenyl]-1-N,3-N-bis(4-fluorophenyl)-6-methoxynaphthalene-1,3-diamine.

Molecular Properties

Compound Name1-N,3-N-bis[4-(4-ethylphenyl)phenyl]-1-N,3-N-bis(4-fluorophenyl)-6-methoxynaphthalene-1,3-diamine
PubChem CID22900245
Molecular FormulaC51H42F2N2O
Molecular Weight736.91 g/mol
Exact Mass736.33
IUPAC Name1-N,3-N-bis[4-(4-ethylphenyl)phenyl]-1-N,3-N-bis(4-fluorophenyl)-6-methoxynaphthalene-1,3-diamine
SMILESCCc1ccc(-c2ccc(N(c3ccc(F)cc3)c3cc(N(c4ccc(F)cc4)c4ccc(-c5ccc(CC)cc5)cc4)c4ccc(OC)cc4c3)cc2)cc1
InChIInChI=1S/C51H42F2N2O/c1-4-35-6-10-37(11-7-35)39-14-22-44(23-15-39)54(45-26-18-42(52)19-27-45)48-32-41-33-49(56-3)30-31-50(41)51(34-48)55(47-28-20-43(53)21-29-47)46-24-16-40(17-25-46)38-12-8-36(5-2)9-13-38/h6-34H,4-5H2,1-3H3
InChIKeyDSDYJUKYOPBVII-UHFFFAOYSA-N
XLogP14.52
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.91
LogP ≤ 514.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis[4-(4-ethylphenyl)phenyl]-1-N,3-N-bis(4-fluorophenyl)-6-methoxynaphthalene-1,3-diamine?
The IUPAC name of 1-N,3-N-bis[4-(4-ethylphenyl)phenyl]-1-N,3-N-bis(4-fluorophenyl)-6-methoxynaphthalene-1,3-diamine (CID 22900245) is 1-N,3-N-bis[4-(4-ethylphenyl)phenyl]-1-N,3-N-bis(4-fluorophenyl)-6-methoxynaphthalene-1,3-diamine.
What is the SMILES notation for 1-N,3-N-bis[4-(4-ethylphenyl)phenyl]-1-N,3-N-bis(4-fluorophenyl)-6-methoxynaphthalene-1,3-diamine?
The canonical SMILES for 1-N,3-N-bis[4-(4-ethylphenyl)phenyl]-1-N,3-N-bis(4-fluorophenyl)-6-methoxynaphthalene-1,3-diamine is CCc1ccc(-c2ccc(N(c3ccc(F)cc3)c3cc(N(c4ccc(F)cc4)c4ccc(-c5ccc(CC)cc5)cc4)c4ccc(OC)cc4c3)cc2)cc1.
What is the InChIKey of 1-N,3-N-bis[4-(4-ethylphenyl)phenyl]-1-N,3-N-bis(4-fluorophenyl)-6-methoxynaphthalene-1,3-diamine?
The InChIKey is DSDYJUKYOPBVII-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42F2N2O/c1-4-35-6-10-37(11-7-35)39-14-22-44(23-15-39)54(45-26-18-42(52)19-27-45)48-32-41-33-49(56-3)30-31-50(41)51(34-48)55(47-28-20-43(53)21-29-47)46-24-16-40(17-25-46)38-12-8-36(5-2)9-13-38/h6-34H,4-5H2,1-3H3.
What are the key properties of 1-N,3-N-bis[4-(4-ethylphenyl)phenyl]-1-N,3-N-bis(4-fluorophenyl)-6-methoxynaphthalene-1,3-diamine?
1-N,3-N-bis[4-(4-ethylphenyl)phenyl]-1-N,3-N-bis(4-fluorophenyl)-6-methoxynaphthalene-1,3-diamine has a molecular weight of 736.91 g/mol, XLogP of 14.52, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis[4-(4-ethylphenyl)phenyl]-1-N,3-N-bis(4-fluorophenyl)-6-methoxynaphthalene-1,3-diamine is sourced from PubChem (CID 22900245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).