4-N-phenanthren-3-yl-4-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,4-diamine

C37H28N2O — CID 166861188

IUPAC4-N-phenanthren-3-yl-4-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,4-diamine
SMILESC/C=C\c1c(N)oc2cccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4ccc5ccccc5c4c3)c12
InChIInChI=1S/C37H28N2O/c1-2-9-32-36-34(14-8-15-35(36)40-37(32)38)39(29-21-18-26(19-22-29)25-10-4-3-5-11-25)30-23-20-28-17-16-27-12-6-7-13-31(27)33(28)24-30/h2-24H,38H2,1H3/b9-2-
InChIKeyUJATWRWJYABIGS-MBXJOHMKSA-N
MW516.64 g/mol
LogP10.49
Rot. Bonds5

About 4-N-phenanthren-3-yl-4-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,4-diamine

4-N-phenanthren-3-yl-4-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,4-diamine (PubChem CID 166861188) has the molecular formula C37H28N2O and a molecular weight of 516.64 g/mol. Its IUPAC name is 4-N-phenanthren-3-yl-4-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,4-diamine.

Molecular Properties

Compound Name4-N-phenanthren-3-yl-4-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,4-diamine
PubChem CID166861188
Molecular FormulaC37H28N2O
Molecular Weight516.64 g/mol
Exact Mass516.22
IUPAC Name4-N-phenanthren-3-yl-4-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,4-diamine
SMILESC/C=C\c1c(N)oc2cccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4ccc5ccccc5c4c3)c12
InChIInChI=1S/C37H28N2O/c1-2-9-32-36-34(14-8-15-35(36)40-37(32)38)39(29-21-18-26(19-22-29)25-10-4-3-5-11-25)30-23-20-28-17-16-27-12-6-7-13-31(27)33(28)24-30/h2-24H,38H2,1H3/b9-2-
InChIKeyUJATWRWJYABIGS-MBXJOHMKSA-N
XLogP10.49
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 510.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-N-(4-chrysen-5-ylphenyl)-6-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,6-diamine
CID 166860992
N-(4-chrysen-3-ylphenyl)-N-(4-phenylphenyl)dibenzofuran-1-amine
CID 170137179
N-phenanthren-3-yl-N,4-bis(4-phenylphenyl)dibenzofuran-1-amine
CID 176820694
N-naphthalen-2-yl-N-[4-(4-phenylphenyl)phenyl]dibenzofuran-1-amine
CID 177069406
N-(4-dibenzofuran-2-ylphenyl)-N-phenanthren-3-yl-8-phenyldibenzofuran-4-amine
CID 168809994
N-dibenzofuran-1-yl-N-(4-phenanthren-3-ylphenyl)-5-phenylnaphtho[2,1-b][1]benzofuran-3-amine
CID 176765441
N-chrysen-1-yl-N-dibenzofuran-2-yldibenzofuran-2-amine;N-chrysen-1-yl-N-(4-phenylphenyl)dibenzofuran-2-amine;N-chrysen-3-yl-N-(2-phenylphenyl)dibenzofuran-2-amine
CID 165048813
N-(4-phenanthren-2-ylphenyl)-N-[3-(4-phenanthren-2-ylphenyl)phenyl]dibenzofuran-1-amine
CID 176810721
N-phenanthren-3-yl-N-(4-phenylphenyl)-[1]benzofuro[3,2-b]pyridin-6-amine
CID 163825897
N-(4-dibenzofuran-4-ylphenyl)-N-phenanthren-3-yl-4-(4-phenylphenyl)dibenzofuran-1-amine
CID 176821403
N-(3-dibenzofuran-4-yl-2-phenylphenyl)-N-(4-phenylphenyl)phenanthren-3-amine
CID 170665788
N-[4-(3,5-diphenylphenyl)phenyl]-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171738345

Frequently Asked Questions

What is the IUPAC name of 4-N-phenanthren-3-yl-4-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,4-diamine?
The IUPAC name of 4-N-phenanthren-3-yl-4-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,4-diamine (CID 166861188) is 4-N-phenanthren-3-yl-4-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,4-diamine.
What is the SMILES notation for 4-N-phenanthren-3-yl-4-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,4-diamine?
The canonical SMILES for 4-N-phenanthren-3-yl-4-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,4-diamine is C/C=C\c1c(N)oc2cccc(N(c3ccc(-c4ccccc4)cc3)c3ccc4ccc5ccccc5c4c3)c12.
What is the InChIKey of 4-N-phenanthren-3-yl-4-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,4-diamine?
The InChIKey is UJATWRWJYABIGS-MBXJOHMKSA-N. The full InChI is InChI=1S/C37H28N2O/c1-2-9-32-36-34(14-8-15-35(36)40-37(32)38)39(29-21-18-26(19-22-29)25-10-4-3-5-11-25)30-23-20-28-17-16-27-12-6-7-13-31(27)33(28)24-30/h2-24H,38H2,1H3/b9-2-.
What are the key properties of 4-N-phenanthren-3-yl-4-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,4-diamine?
4-N-phenanthren-3-yl-4-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,4-diamine has a molecular weight of 516.64 g/mol, XLogP of 10.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-phenanthren-3-yl-4-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,4-diamine is sourced from PubChem (CID 166861188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).