6-N-(4-chrysen-5-ylphenyl)-6-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,6-diamine

C47H34N2O — CID 166860992

IUPAC6-N-(4-chrysen-5-ylphenyl)-6-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,6-diamine
SMILESC/C=C\c1c(N)oc2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cc5ccccc5c5ccc6ccccc6c45)cc3)ccc12
InChIInChI=1S/C47H34N2O/c1-2-10-43-41-28-26-38(30-45(41)50-47(43)48)49(36-22-17-32(18-23-36)31-11-4-3-5-12-31)37-24-19-34(20-25-37)44-29-35-14-7-8-15-39(35)42-27-21-33-13-6-9-16-40(33)46(42)44/h2-30H,48H2,1H3/b10-2-
InChIKeyLGCONLABNCHKQS-SGAXSIHGSA-N
MW642.80 g/mol
LogP13.31
Rot. Bonds6

About 6-N-(4-chrysen-5-ylphenyl)-6-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,6-diamine

6-N-(4-chrysen-5-ylphenyl)-6-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,6-diamine (PubChem CID 166860992) has the molecular formula C47H34N2O and a molecular weight of 642.80 g/mol. Its IUPAC name is 6-N-(4-chrysen-5-ylphenyl)-6-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,6-diamine.

Molecular Properties

Compound Name6-N-(4-chrysen-5-ylphenyl)-6-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,6-diamine
PubChem CID166860992
Molecular FormulaC47H34N2O
Molecular Weight642.80 g/mol
Exact Mass642.27
IUPAC Name6-N-(4-chrysen-5-ylphenyl)-6-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,6-diamine
SMILESC/C=C\c1c(N)oc2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cc5ccccc5c5ccc6ccccc6c45)cc3)ccc12
InChIInChI=1S/C47H34N2O/c1-2-10-43-41-28-26-38(30-45(41)50-47(43)48)49(36-22-17-32(18-23-36)31-11-4-3-5-12-31)37-24-19-34(20-25-37)44-29-35-14-7-8-15-39(35)42-27-21-33-13-6-9-16-40(33)46(42)44/h2-30H,48H2,1H3/b10-2-
InChIKeyLGCONLABNCHKQS-SGAXSIHGSA-N
XLogP13.31
TPSA42.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.80
LogP ≤ 513.31
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

4-N-phenanthren-3-yl-4-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,4-diamine
CID 166861188
6-phenyl-N,N-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9-amine
CID 176844541
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-(3-phenylphenyl)dibenzofuran-3-amine
CID 167181669
9-phenanthren-2-yl-N-(4-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 171417635
N-(4-benzo[g]phenanthren-3-ylphenyl)-N-[4-(2-phenylphenyl)phenyl]dibenzofuran-3-amine
CID 167184000
N-(4-benzo[c]phenanthren-5-ylphenyl)-N-dibenzofuran-3-yldibenzofuran-3-amine
CID 167181679
N-(4-chrysen-5-ylphenyl)-9,9-dimethyl-N-(4-phenylphenyl)fluoren-2-amine
CID 170140151
N,N,6-triphenylnaphtho[2,1-b][1]benzofuran-9-amine
CID 176844324
N-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 155304054
N-(4-chrysen-2-ylphenyl)-N-(3-phenylphenyl)naphtho[2,1-b][1]benzofuran-9-amine
CID 170140386
N-(4-benzo[c]phenanthren-5-ylphenyl)-4-phenyl-N-(4-phenylphenyl)aniline
CID 167183664
11-phenyl-N,N-bis(4-phenylphenyl)naphtho[2,1-b][1]benzofuran-9-amine
CID 170675685

Frequently Asked Questions

What is the IUPAC name of 6-N-(4-chrysen-5-ylphenyl)-6-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,6-diamine?
The IUPAC name of 6-N-(4-chrysen-5-ylphenyl)-6-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,6-diamine (CID 166860992) is 6-N-(4-chrysen-5-ylphenyl)-6-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,6-diamine.
What is the SMILES notation for 6-N-(4-chrysen-5-ylphenyl)-6-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,6-diamine?
The canonical SMILES for 6-N-(4-chrysen-5-ylphenyl)-6-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,6-diamine is C/C=C\c1c(N)oc2cc(N(c3ccc(-c4ccccc4)cc3)c3ccc(-c4cc5ccccc5c5ccc6ccccc6c45)cc3)ccc12.
What is the InChIKey of 6-N-(4-chrysen-5-ylphenyl)-6-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,6-diamine?
The InChIKey is LGCONLABNCHKQS-SGAXSIHGSA-N. The full InChI is InChI=1S/C47H34N2O/c1-2-10-43-41-28-26-38(30-45(41)50-47(43)48)49(36-22-17-32(18-23-36)31-11-4-3-5-12-31)37-24-19-34(20-25-37)44-29-35-14-7-8-15-39(35)42-27-21-33-13-6-9-16-40(33)46(42)44/h2-30H,48H2,1H3/b10-2-.
What are the key properties of 6-N-(4-chrysen-5-ylphenyl)-6-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,6-diamine?
6-N-(4-chrysen-5-ylphenyl)-6-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,6-diamine has a molecular weight of 642.80 g/mol, XLogP of 13.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(4-chrysen-5-ylphenyl)-6-N-(4-phenylphenyl)-3-[(Z)-prop-1-enyl]-1-benzofuran-2,6-diamine is sourced from PubChem (CID 166860992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).