4-N-(2,2-diphenylchromen-6-yl)benzene-1,4-diamine

C27H22N2O — CID 102077226

IUPAC4-N-(2,2-diphenylchromen-6-yl)benzene-1,4-diamine
SMILESNc1ccc(Nc2ccc3c(c2)C=CC(c2ccccc2)(c2ccccc2)O3)cc1
InChIInChI=1S/C27H22N2O/c28-23-11-13-24(14-12-23)29-25-15-16-26-20(19-25)17-18-27(30-26,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-19,29H,28H2
InChIKeyQECPYVBFUHGYEM-UHFFFAOYSA-N
MW390.49 g/mol
LogP6.36
Rot. Bonds4

About 4-N-(2,2-diphenylchromen-6-yl)benzene-1,4-diamine

4-N-(2,2-diphenylchromen-6-yl)benzene-1,4-diamine (PubChem CID 102077226) has the molecular formula C27H22N2O and a molecular weight of 390.49 g/mol. Its IUPAC name is 4-N-(2,2-diphenylchromen-6-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name4-N-(2,2-diphenylchromen-6-yl)benzene-1,4-diamine
PubChem CID102077226
Molecular FormulaC27H22N2O
Molecular Weight390.49 g/mol
Exact Mass390.17
IUPAC Name4-N-(2,2-diphenylchromen-6-yl)benzene-1,4-diamine
SMILESNc1ccc(Nc2ccc3c(c2)C=CC(c2ccccc2)(c2ccccc2)O3)cc1
InChIInChI=1S/C27H22N2O/c28-23-11-13-24(14-12-23)29-25-15-16-26-20(19-25)17-18-27(30-26,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-19,29H,28H2
InChIKeyQECPYVBFUHGYEM-UHFFFAOYSA-N
XLogP6.36
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.49
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-N-(2,2-diphenylchromen-6-yl)benzene-1,4-diamine?
The IUPAC name of 4-N-(2,2-diphenylchromen-6-yl)benzene-1,4-diamine (CID 102077226) is 4-N-(2,2-diphenylchromen-6-yl)benzene-1,4-diamine.
What is the SMILES notation for 4-N-(2,2-diphenylchromen-6-yl)benzene-1,4-diamine?
The canonical SMILES for 4-N-(2,2-diphenylchromen-6-yl)benzene-1,4-diamine is Nc1ccc(Nc2ccc3c(c2)C=CC(c2ccccc2)(c2ccccc2)O3)cc1.
What is the InChIKey of 4-N-(2,2-diphenylchromen-6-yl)benzene-1,4-diamine?
The InChIKey is QECPYVBFUHGYEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O/c28-23-11-13-24(14-12-23)29-25-15-16-26-20(19-25)17-18-27(30-26,21-7-3-1-4-8-21)22-9-5-2-6-10-22/h1-19,29H,28H2.
What are the key properties of 4-N-(2,2-diphenylchromen-6-yl)benzene-1,4-diamine?
4-N-(2,2-diphenylchromen-6-yl)benzene-1,4-diamine has a molecular weight of 390.49 g/mol, XLogP of 6.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(2,2-diphenylchromen-6-yl)benzene-1,4-diamine is sourced from PubChem (CID 102077226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).