1-methyl-4-phenylbenzene;N-[(7-phenyldibenzofuran-1-yl)methyl]methanimine;4-phenyl-3-sulfanylcyclohexa-1,3-diene-1-carboximidamide

C46H41N3OS — CID 142615376

IUPAC1-methyl-4-phenylbenzene;N-[(7-phenyldibenzofuran-1-yl)methyl]methanimine;4-phenyl-3-sulfanylcyclohexa-1,3-diene-1-carboximidamide
SMILESC=NCc1cccc2oc3cc(-c4ccccc4)ccc3c12.Cc1ccc(-c2ccccc2)cc1.[H]/N=C(\N)C1=CC(S)=C(c2ccccc2)CC1
InChIInChI=1S/C20H15NO.C13H14N2S.C13H12/c1-21-13-16-8-5-9-18-20(16)17-11-10-15(12-19(17)22-18)14-6-3-2-4-7-14;14-13(15)10-6-7-11(12(16)8-10)9-4-2-1-3-5-9;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-12H,1,13H2;1-5,8,16H,6-7H2,(H3,14,15);2-10H,1H3
InChIKeyOZCSXQDJFDUAAX-UHFFFAOYSA-N
MW683.92 g/mol
LogP12.10
Rot. Bonds6

About 1-methyl-4-phenylbenzene;N-[(7-phenyldibenzofuran-1-yl)methyl]methanimine;4-phenyl-3-sulfanylcyclohexa-1,3-diene-1-carboximidamide

1-methyl-4-phenylbenzene;N-[(7-phenyldibenzofuran-1-yl)methyl]methanimine;4-phenyl-3-sulfanylcyclohexa-1,3-diene-1-carboximidamide (PubChem CID 142615376) has the molecular formula C46H41N3OS and a molecular weight of 683.92 g/mol. Its IUPAC name is 1-methyl-4-phenylbenzene;N-[(7-phenyldibenzofuran-1-yl)methyl]methanimine;4-phenyl-3-sulfanylcyclohexa-1,3-diene-1-carboximidamide.

Molecular Properties

Compound Name1-methyl-4-phenylbenzene;N-[(7-phenyldibenzofuran-1-yl)methyl]methanimine;4-phenyl-3-sulfanylcyclohexa-1,3-diene-1-carboximidamide
PubChem CID142615376
Molecular FormulaC46H41N3OS
Molecular Weight683.92 g/mol
Exact Mass683.30
IUPAC Name1-methyl-4-phenylbenzene;N-[(7-phenyldibenzofuran-1-yl)methyl]methanimine;4-phenyl-3-sulfanylcyclohexa-1,3-diene-1-carboximidamide
SMILESC=NCc1cccc2oc3cc(-c4ccccc4)ccc3c12.Cc1ccc(-c2ccccc2)cc1.[H]/N=C(\N)C1=CC(S)=C(c2ccccc2)CC1
InChIInChI=1S/C20H15NO.C13H14N2S.C13H12/c1-21-13-16-8-5-9-18-20(16)17-11-10-15(12-19(17)22-18)14-6-3-2-4-7-14;14-13(15)10-6-7-11(12(16)8-10)9-4-2-1-3-5-9;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-12H,1,13H2;1-5,8,16H,6-7H2,(H3,14,15);2-10H,1H3
InChIKeyOZCSXQDJFDUAAX-UHFFFAOYSA-N
XLogP12.10
TPSA75.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500683.92
LogP ≤ 512.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(7-phenyldibenzofuran-1-yl)methyl]methanimine
CID 142615378
8-(2,5-diphenylphenyl)dibenzofuran-1-carboximidamide;(2-phenylphenyl)methanamine;toluene
CID 145447469
3-[4-[4-(4-methylphenyl)phenyl]phenyl]dibenzofuran
CID 67964733
N'-[C-naphthalen-2-yl-N-[[8-(3-phenylphenyl)dibenzofuran-1-yl]methyl]carbonimidoyl]dibenzofuran-3-carboximidamide
CID 170246169
N-[amino-(3-phenylphenyl)methylidene]-N'-(dibenzofuran-1-ylmethyl)-6-phenylnaphthalene-2-carboximidamide
CID 171587185
3-(3-methylphenyl)dibenzofuran
CID 70924364
(Z)-3-(10-dibenzofuran-3-yltriphenylen-1-yl)-N'-methylidene-1-(4-phenylphenyl)prop-2-ene-1,3-diimine
CID 145452578
N-[(9-phenyldibenzofuran-3-yl)methyl]methanimine
CID 162363450
N-[amino-(4-phenylphenyl)methylidene]-N'-(dibenzofuran-3-ylmethyl)-4-methylbenzenecarboximidamide
CID 162363127
1-(10-dibenzofuran-1-yl-2,7-diphenylanthracen-9-yl)dibenzofuran
CID 168795804
5-[3-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-5-yl)phenyl]-18-phenyl-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15(20),16,18-nonaene
CID 118148546
benzenecarboximidamide;5-methyl-11-phenylindolo[3,2-b]carbazole;N-[(1-phenyldibenzofuran-3-yl)methyl]methanimine
CID 162363460

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-phenylbenzene;N-[(7-phenyldibenzofuran-1-yl)methyl]methanimine;4-phenyl-3-sulfanylcyclohexa-1,3-diene-1-carboximidamide?
The IUPAC name of 1-methyl-4-phenylbenzene;N-[(7-phenyldibenzofuran-1-yl)methyl]methanimine;4-phenyl-3-sulfanylcyclohexa-1,3-diene-1-carboximidamide (CID 142615376) is 1-methyl-4-phenylbenzene;N-[(7-phenyldibenzofuran-1-yl)methyl]methanimine;4-phenyl-3-sulfanylcyclohexa-1,3-diene-1-carboximidamide.
What is the SMILES notation for 1-methyl-4-phenylbenzene;N-[(7-phenyldibenzofuran-1-yl)methyl]methanimine;4-phenyl-3-sulfanylcyclohexa-1,3-diene-1-carboximidamide?
The canonical SMILES for 1-methyl-4-phenylbenzene;N-[(7-phenyldibenzofuran-1-yl)methyl]methanimine;4-phenyl-3-sulfanylcyclohexa-1,3-diene-1-carboximidamide is C=NCc1cccc2oc3cc(-c4ccccc4)ccc3c12.Cc1ccc(-c2ccccc2)cc1.[H]/N=C(\N)C1=CC(S)=C(c2ccccc2)CC1.
What is the InChIKey of 1-methyl-4-phenylbenzene;N-[(7-phenyldibenzofuran-1-yl)methyl]methanimine;4-phenyl-3-sulfanylcyclohexa-1,3-diene-1-carboximidamide?
The InChIKey is OZCSXQDJFDUAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15NO.C13H14N2S.C13H12/c1-21-13-16-8-5-9-18-20(16)17-11-10-15(12-19(17)22-18)14-6-3-2-4-7-14;14-13(15)10-6-7-11(12(16)8-10)9-4-2-1-3-5-9;1-11-7-9-13(10-8-11)12-5-3-2-4-6-12/h2-12H,1,13H2;1-5,8,16H,6-7H2,(H3,14,15);2-10H,1H3.
What are the key properties of 1-methyl-4-phenylbenzene;N-[(7-phenyldibenzofuran-1-yl)methyl]methanimine;4-phenyl-3-sulfanylcyclohexa-1,3-diene-1-carboximidamide?
1-methyl-4-phenylbenzene;N-[(7-phenyldibenzofuran-1-yl)methyl]methanimine;4-phenyl-3-sulfanylcyclohexa-1,3-diene-1-carboximidamide has a molecular weight of 683.92 g/mol, XLogP of 12.10, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-phenylbenzene;N-[(7-phenyldibenzofuran-1-yl)methyl]methanimine;4-phenyl-3-sulfanylcyclohexa-1,3-diene-1-carboximidamide is sourced from PubChem (CID 142615376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).