4-(3-methylphenyl)-6-phenyldibenzofuran;4-phenylbenzenecarboximidamide;phenylmethanamine

C45H39N3O — CID 142481954

IUPAC4-(3-methylphenyl)-6-phenyldibenzofuran;4-phenylbenzenecarboximidamide;phenylmethanamine
SMILESCc1cccc(-c2cccc3c2oc2c(-c4ccccc4)cccc23)c1.NCc1ccccc1.[H]/N=C(\N)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H18O.C13H12N2.C7H9N/c1-17-8-5-11-19(16-17)21-13-7-15-23-22-14-6-12-20(24(22)26-25(21)23)18-9-3-2-4-10-18;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;8-6-7-4-2-1-3-5-7/h2-16H,1H3;1-9H,(H3,14,15);1-5H,6,8H2
InChIKeyJJCYZGCILIXYKK-UHFFFAOYSA-N
MW637.83 g/mol
LogP11.01
Rot. Bonds5

About 4-(3-methylphenyl)-6-phenyldibenzofuran;4-phenylbenzenecarboximidamide;phenylmethanamine

4-(3-methylphenyl)-6-phenyldibenzofuran;4-phenylbenzenecarboximidamide;phenylmethanamine (PubChem CID 142481954) has the molecular formula C45H39N3O and a molecular weight of 637.83 g/mol. Its IUPAC name is 4-(3-methylphenyl)-6-phenyldibenzofuran;4-phenylbenzenecarboximidamide;phenylmethanamine.

Molecular Properties

Compound Name4-(3-methylphenyl)-6-phenyldibenzofuran;4-phenylbenzenecarboximidamide;phenylmethanamine
PubChem CID142481954
Molecular FormulaC45H39N3O
Molecular Weight637.83 g/mol
Exact Mass637.31
IUPAC Name4-(3-methylphenyl)-6-phenyldibenzofuran;4-phenylbenzenecarboximidamide;phenylmethanamine
SMILESCc1cccc(-c2cccc3c2oc2c(-c4ccccc4)cccc23)c1.NCc1ccccc1.[H]/N=C(\N)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H18O.C13H12N2.C7H9N/c1-17-8-5-11-19(16-17)21-13-7-15-23-22-14-6-12-20(24(22)26-25(21)23)18-9-3-2-4-10-18;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;8-6-7-4-2-1-3-5-7/h2-16H,1H3;1-9H,(H3,14,15);1-5H,6,8H2
InChIKeyJJCYZGCILIXYKK-UHFFFAOYSA-N
XLogP11.01
TPSA89.03 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.83
LogP ≤ 511.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

benzenecarboximidamide;(4-phenylphenyl)methanamine
CID 145327292
ethane;4-phenylbenzenecarboximidamide
CID 91221015
benzenecarboximidamide;[2-(4,6-diphenylpyrimidin-2-yl)phenyl]methanamine;toluene
CID 145303404
4-(4-phenylphenyl)-6-triphenylen-2-yldibenzofuran
CID 118651099
4-[2-(3-phenylphenyl)ethyl]benzenecarboximidamide
CID 142648170
10-[3-[3-[(4-phenylphenyl)methyl]phenyl]phenyl]naphtho[1,2-b][1]benzofuran;toluene
CID 142294282
1-(3-methylphenyl)dibenzofuran-4-carboximidamide
CID 142453012
benzenecarboximidamide;(Z)-1-[4-(8-methylnaphthalen-1-yl)phenyl]-3-phenylprop-1-en-1-amine;phenylmethanamine
CID 142425010
8-(2,5-diphenylphenyl)dibenzofuran-1-carboximidamide;(2-phenylphenyl)methanamine;toluene
CID 145447469
4-[(3-methylphenyl)methylsulfanylmethyl]benzenecarboximidamide
CID 62770754
19-[3-(3-methylphenyl)phenyl]-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaene
CID 142293899
(4-dibenzofuran-4-ylphenyl)methanamine
CID 67186774

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylphenyl)-6-phenyldibenzofuran;4-phenylbenzenecarboximidamide;phenylmethanamine?
The IUPAC name of 4-(3-methylphenyl)-6-phenyldibenzofuran;4-phenylbenzenecarboximidamide;phenylmethanamine (CID 142481954) is 4-(3-methylphenyl)-6-phenyldibenzofuran;4-phenylbenzenecarboximidamide;phenylmethanamine.
What is the SMILES notation for 4-(3-methylphenyl)-6-phenyldibenzofuran;4-phenylbenzenecarboximidamide;phenylmethanamine?
The canonical SMILES for 4-(3-methylphenyl)-6-phenyldibenzofuran;4-phenylbenzenecarboximidamide;phenylmethanamine is Cc1cccc(-c2cccc3c2oc2c(-c4ccccc4)cccc23)c1.NCc1ccccc1.[H]/N=C(\N)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of 4-(3-methylphenyl)-6-phenyldibenzofuran;4-phenylbenzenecarboximidamide;phenylmethanamine?
The InChIKey is JJCYZGCILIXYKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18O.C13H12N2.C7H9N/c1-17-8-5-11-19(16-17)21-13-7-15-23-22-14-6-12-20(24(22)26-25(21)23)18-9-3-2-4-10-18;14-13(15)12-8-6-11(7-9-12)10-4-2-1-3-5-10;8-6-7-4-2-1-3-5-7/h2-16H,1H3;1-9H,(H3,14,15);1-5H,6,8H2.
What are the key properties of 4-(3-methylphenyl)-6-phenyldibenzofuran;4-phenylbenzenecarboximidamide;phenylmethanamine?
4-(3-methylphenyl)-6-phenyldibenzofuran;4-phenylbenzenecarboximidamide;phenylmethanamine has a molecular weight of 637.83 g/mol, XLogP of 11.01, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylphenyl)-6-phenyldibenzofuran;4-phenylbenzenecarboximidamide;phenylmethanamine is sourced from PubChem (CID 142481954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).