1,2-diphenylethanone;1,1-diphenyl-N-(pyren-1-ylmethyl)methanimine

C44H33NO — CID 123952908

IUPAC1,2-diphenylethanone;1,1-diphenyl-N-(pyren-1-ylmethyl)methanimine
SMILESO=C(Cc1ccccc1)c1ccccc1.c1ccc(C(=NCc2ccc3ccc4cccc5ccc2c3c45)c2ccccc2)cc1
InChIInChI=1S/C30H21N.C14H12O/c1-3-8-24(9-4-1)30(25-10-5-2-6-11-25)31-20-26-17-16-23-15-14-21-12-7-13-22-18-19-27(26)29(23)28(21)22;15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-19H,20H2;1-10H,11H2
InChIKeyFWCTYYKKRYNAGS-UHFFFAOYSA-N
MW591.75 g/mol
LogP10.73
Rot. Bonds7

About 1,2-diphenylethanone;1,1-diphenyl-N-(pyren-1-ylmethyl)methanimine

1,2-diphenylethanone;1,1-diphenyl-N-(pyren-1-ylmethyl)methanimine (PubChem CID 123952908) has the molecular formula C44H33NO and a molecular weight of 591.75 g/mol. Its IUPAC name is 1,2-diphenylethanone;1,1-diphenyl-N-(pyren-1-ylmethyl)methanimine.

Molecular Properties

Compound Name1,2-diphenylethanone;1,1-diphenyl-N-(pyren-1-ylmethyl)methanimine
PubChem CID123952908
Molecular FormulaC44H33NO
Molecular Weight591.75 g/mol
Exact Mass591.26
IUPAC Name1,2-diphenylethanone;1,1-diphenyl-N-(pyren-1-ylmethyl)methanimine
SMILESO=C(Cc1ccccc1)c1ccccc1.c1ccc(C(=NCc2ccc3ccc4cccc5ccc2c3c45)c2ccccc2)cc1
InChIInChI=1S/C30H21N.C14H12O/c1-3-8-24(9-4-1)30(25-10-5-2-6-11-25)31-20-26-17-16-23-15-14-21-12-7-13-22-18-19-27(26)29(23)28(21)22;15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-19H,20H2;1-10H,11H2
InChIKeyFWCTYYKKRYNAGS-UHFFFAOYSA-N
XLogP10.73
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.75
LogP ≤ 510.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2-diphenylethanone;1,1-diphenyl-N-(pyren-1-ylmethyl)methanimine?
The IUPAC name of 1,2-diphenylethanone;1,1-diphenyl-N-(pyren-1-ylmethyl)methanimine (CID 123952908) is 1,2-diphenylethanone;1,1-diphenyl-N-(pyren-1-ylmethyl)methanimine.
What is the SMILES notation for 1,2-diphenylethanone;1,1-diphenyl-N-(pyren-1-ylmethyl)methanimine?
The canonical SMILES for 1,2-diphenylethanone;1,1-diphenyl-N-(pyren-1-ylmethyl)methanimine is O=C(Cc1ccccc1)c1ccccc1.c1ccc(C(=NCc2ccc3ccc4cccc5ccc2c3c45)c2ccccc2)cc1.
What is the InChIKey of 1,2-diphenylethanone;1,1-diphenyl-N-(pyren-1-ylmethyl)methanimine?
The InChIKey is FWCTYYKKRYNAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21N.C14H12O/c1-3-8-24(9-4-1)30(25-10-5-2-6-11-25)31-20-26-17-16-23-15-14-21-12-7-13-22-18-19-27(26)29(23)28(21)22;15-14(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-19H,20H2;1-10H,11H2.
What are the key properties of 1,2-diphenylethanone;1,1-diphenyl-N-(pyren-1-ylmethyl)methanimine?
1,2-diphenylethanone;1,1-diphenyl-N-(pyren-1-ylmethyl)methanimine has a molecular weight of 591.75 g/mol, XLogP of 10.73, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenylethanone;1,1-diphenyl-N-(pyren-1-ylmethyl)methanimine is sourced from PubChem (CID 123952908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).