3-benzyl-4-phenyldibenzofuran;cumene;ethane;1-phenylethanimine;phenylmethanimine

C53H58N2O — CID 142453173

IUPAC3-benzyl-4-phenyldibenzofuran;cumene;ethane;1-phenylethanimine;phenylmethanimine
SMILESCC.CC.CC(C)c1ccccc1.[H]/N=C(\C)c1ccccc1.[H]/N=C/c1ccccc1.c1ccc(Cc2ccc3c(oc4ccccc43)c2-c2ccccc2)cc1
InChIInChI=1S/C25H18O.C9H12.C8H9N.C7H7N.2C2H6/c1-3-9-18(10-4-1)17-20-15-16-22-21-13-7-8-14-23(21)26-25(22)24(20)19-11-5-2-6-12-19;1-8(2)9-6-4-3-5-7-9;1-7(9)8-5-3-2-4-6-8;8-6-7-4-2-1-3-5-7;2*1-2/h1-16H,17H2;3-8H,1-2H3;2-6,9H,1H3;1-6,8H;2*1-2H3/b;;9-7+;8-6+;;
InChIKeyQNDXVSHXMKXSFZ-NEOCBCBHSA-N
MW739.06 g/mol
LogP15.46
Rot. Bonds6

About 3-benzyl-4-phenyldibenzofuran;cumene;ethane;1-phenylethanimine;phenylmethanimine

3-benzyl-4-phenyldibenzofuran;cumene;ethane;1-phenylethanimine;phenylmethanimine (PubChem CID 142453173) has the molecular formula C53H58N2O and a molecular weight of 739.06 g/mol. Its IUPAC name is 3-benzyl-4-phenyldibenzofuran;cumene;ethane;1-phenylethanimine;phenylmethanimine.

Molecular Properties

Compound Name3-benzyl-4-phenyldibenzofuran;cumene;ethane;1-phenylethanimine;phenylmethanimine
PubChem CID142453173
Molecular FormulaC53H58N2O
Molecular Weight739.06 g/mol
Exact Mass738.45
IUPAC Name3-benzyl-4-phenyldibenzofuran;cumene;ethane;1-phenylethanimine;phenylmethanimine
SMILESCC.CC.CC(C)c1ccccc1.[H]/N=C(\C)c1ccccc1.[H]/N=C/c1ccccc1.c1ccc(Cc2ccc3c(oc4ccccc43)c2-c2ccccc2)cc1
InChIInChI=1S/C25H18O.C9H12.C8H9N.C7H7N.2C2H6/c1-3-9-18(10-4-1)17-20-15-16-22-21-13-7-8-14-23(21)26-25(22)24(20)19-11-5-2-6-12-19;1-8(2)9-6-4-3-5-7-9;1-7(9)8-5-3-2-4-6-8;8-6-7-4-2-1-3-5-7;2*1-2/h1-16H,17H2;3-8H,1-2H3;2-6,9H,1H3;1-6,8H;2*1-2H3/b;;9-7+;8-6+;;
InChIKeyQNDXVSHXMKXSFZ-NEOCBCBHSA-N
XLogP15.46
TPSA60.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500739.06
LogP ≤ 515.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-[3-(3-benzylphenyl)dibenzofuran-4-yl]phenyl]methanamine;methanamine;phenylmethanamine;phenylmethanimine;toluene
CID 142453044
7-benzoyl-6-phenylcyclohepta[b][1]benzofuran-8-one
CID 122393898
4-methyldibenzofuran;(Z)-pent-3-en-2-imine
CID 145299521
4-[4-[4-(4-propan-2-ylphenyl)phenyl]phenyl]dibenzofuran
CID 67963999
[4-methanimidoyl-3-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)phenyl]methanimine
CID 121307442
2,4-di(dibenzofuran-4-yl)-6-(2-phenylphenyl)-1,3,5-triazine
CID 163620133
2-(6-dibenzofuran-4-yldibenzofuran-3-yl)-4-(2-phenylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 155377164
benzylbenzene;4-methyldibenzofuran;9-phenylcarbazole-4-carboximidamide
CID 142504971
3-prop-2-enyldibenzofuran-4-ol
CID 59860896
N-(4-propan-2-ylphenyl)dibenzofuran-3-amine
CID 130195251
2-[6-(2-dibenzofuran-3-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 176773535
1-bromo-4-propan-2-ylbenzene;cumene;1-phenoxy-4-propan-2-ylbenzene;1-phenyl-4-propan-2-ylbenzene;phenyl-(4-propan-2-ylphenyl)methanone;4-propan-2-yldibenzofuran;1-propan-2-ylnaphthalene
CID 158478227

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-4-phenyldibenzofuran;cumene;ethane;1-phenylethanimine;phenylmethanimine?
The IUPAC name of 3-benzyl-4-phenyldibenzofuran;cumene;ethane;1-phenylethanimine;phenylmethanimine (CID 142453173) is 3-benzyl-4-phenyldibenzofuran;cumene;ethane;1-phenylethanimine;phenylmethanimine.
What is the SMILES notation for 3-benzyl-4-phenyldibenzofuran;cumene;ethane;1-phenylethanimine;phenylmethanimine?
The canonical SMILES for 3-benzyl-4-phenyldibenzofuran;cumene;ethane;1-phenylethanimine;phenylmethanimine is CC.CC.CC(C)c1ccccc1.[H]/N=C(\C)c1ccccc1.[H]/N=C/c1ccccc1.c1ccc(Cc2ccc3c(oc4ccccc43)c2-c2ccccc2)cc1.
What is the InChIKey of 3-benzyl-4-phenyldibenzofuran;cumene;ethane;1-phenylethanimine;phenylmethanimine?
The InChIKey is QNDXVSHXMKXSFZ-NEOCBCBHSA-N. The full InChI is InChI=1S/C25H18O.C9H12.C8H9N.C7H7N.2C2H6/c1-3-9-18(10-4-1)17-20-15-16-22-21-13-7-8-14-23(21)26-25(22)24(20)19-11-5-2-6-12-19;1-8(2)9-6-4-3-5-7-9;1-7(9)8-5-3-2-4-6-8;8-6-7-4-2-1-3-5-7;2*1-2/h1-16H,17H2;3-8H,1-2H3;2-6,9H,1H3;1-6,8H;2*1-2H3/b;;9-7+;8-6+;;.
What are the key properties of 3-benzyl-4-phenyldibenzofuran;cumene;ethane;1-phenylethanimine;phenylmethanimine?
3-benzyl-4-phenyldibenzofuran;cumene;ethane;1-phenylethanimine;phenylmethanimine has a molecular weight of 739.06 g/mol, XLogP of 15.46, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-4-phenyldibenzofuran;cumene;ethane;1-phenylethanimine;phenylmethanimine is sourced from PubChem (CID 142453173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).