benzenecarboximidamide;methanimine;9-[4-methoxy-3-[2-(3-methylphenyl)phenyl]phenyl]phenanthrene;4-methyldibenzothiophene

C55H47N3OS — CID 145448132

IUPACbenzenecarboximidamide;methanimine;9-[4-methoxy-3-[2-(3-methylphenyl)phenyl]phenyl]phenanthrene;4-methyldibenzothiophene
SMILESCOc1ccc(-c2cc3ccccc3c3ccccc23)cc1-c1ccccc1-c1cccc(C)c1.Cc1cccc2c1sc1ccccc12.[H]/N=C(\N)c1ccccc1.[H]N=C
InChIInChI=1S/C34H26O.C13H10S.C7H8N2.CH3N/c1-23-10-9-12-24(20-23)27-14-5-6-16-30(27)33-22-26(18-19-34(33)35-2)32-21-25-11-3-4-13-28(25)29-15-7-8-17-31(29)32;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;8-7(9)6-4-2-1-3-5-6;1-2/h3-22H,1-2H3;2-8H,1H3;1-5H,(H3,8,9);2H,1H2
InChIKeyCHWOTQQMIYSARF-UHFFFAOYSA-N
MW798.07 g/mol
LogP14.91
Rot. Bonds5

About benzenecarboximidamide;methanimine;9-[4-methoxy-3-[2-(3-methylphenyl)phenyl]phenyl]phenanthrene;4-methyldibenzothiophene

benzenecarboximidamide;methanimine;9-[4-methoxy-3-[2-(3-methylphenyl)phenyl]phenyl]phenanthrene;4-methyldibenzothiophene (PubChem CID 145448132) has the molecular formula C55H47N3OS and a molecular weight of 798.07 g/mol. Its IUPAC name is benzenecarboximidamide;methanimine;9-[4-methoxy-3-[2-(3-methylphenyl)phenyl]phenyl]phenanthrene;4-methyldibenzothiophene.

Molecular Properties

Compound Namebenzenecarboximidamide;methanimine;9-[4-methoxy-3-[2-(3-methylphenyl)phenyl]phenyl]phenanthrene;4-methyldibenzothiophene
PubChem CID145448132
Molecular FormulaC55H47N3OS
Molecular Weight798.07 g/mol
Exact Mass797.34
IUPAC Namebenzenecarboximidamide;methanimine;9-[4-methoxy-3-[2-(3-methylphenyl)phenyl]phenyl]phenanthrene;4-methyldibenzothiophene
SMILESCOc1ccc(-c2cc3ccccc3c3ccccc23)cc1-c1ccccc1-c1cccc(C)c1.Cc1cccc2c1sc1ccccc12.[H]/N=C(\N)c1ccccc1.[H]N=C
InChIInChI=1S/C34H26O.C13H10S.C7H8N2.CH3N/c1-23-10-9-12-24(20-23)27-14-5-6-16-30(27)33-22-26(18-19-34(33)35-2)32-21-25-11-3-4-13-28(25)29-15-7-8-17-31(29)32;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;8-7(9)6-4-2-1-3-5-6;1-2/h3-22H,1-2H3;2-8H,1H3;1-5H,(H3,8,9);2H,1H2
InChIKeyCHWOTQQMIYSARF-UHFFFAOYSA-N
XLogP14.91
TPSA82.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.07
LogP ≤ 514.91
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

9-[4-methoxy-3-[2-(3-methylphenyl)phenyl]phenyl]phenanthrene
CID 145448133
4-(3-methylphenyl)dibenzothiophene;4-methyl-6-phenyldibenzothiophene;4-(3-methylphenyl)-6-phenyldibenzothiophene;4-(4-methylphenyl)-6-phenyldibenzothiophene;4-methyl-6-(4-phenylphenyl)dibenzothiophene;4-(3-methylphenyl)-6-(4-phenylphenyl)dibenzothiophene
CID 163715242
4-methyldibenzothiophene;1-methyl-3-(4-phenylphenyl)benzene;1-methyl-4-(4-phenylphenyl)benzene;2-[3-(3-methylphenyl)phenyl]triphenylene;2-[3-(4-methylphenyl)phenyl]triphenylene;2-(3-methylphenyl)triphenylene;2-methyltriphenylene
CID 159755832
2-dibenzothiophen-4-yl-4-[4-(4-phenanthren-9-ylphenyl)naphthalen-1-yl]-6-(2-phenylphenyl)-1,3,5-triazine
CID 155481329
4-methyl-6-(4-phenanthren-9-ylphenyl)dibenzothiophene
CID 87688408
4-[3-(3-phenanthren-9-ylphenyl)phenyl]dibenzothiophene
CID 87423549
4-(3-phenanthren-9-ylphenyl)dibenzothiophene;4-[4-[3-[3-(3-phenanthren-9-ylphenyl)phenyl]phenyl]phenyl]dibenzothiophene;4-[4-[3-[3-(4-phenanthren-9-ylphenyl)phenyl]phenyl]phenyl]dibenzothiophene
CID 157203788
N-(4-phenanthren-9-ylphenyl)-N-[3-phenyl-2-(2-phenylphenyl)phenyl]dibenzothiophen-4-amine
CID 168789429
2-(3-dibenzothiophen-4-ylphenyl)-4-[4-(3-methylphenyl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazine
CID 170201940
N-(2-dibenzothiophen-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-2-[2-(2-phenylphenyl)phenyl]aniline
CID 172501939
2-(2-methylphenyl)dibenzothiophene;2-(3-methylphenyl)dibenzothiophene;2-(4-methylphenyl)dibenzothiophene;4-(2-methylphenyl)dibenzothiophene;4-(3-methylphenyl)dibenzothiophene;4-(4-methylphenyl)dibenzothiophene;4-methyl-6-phenyldibenzothiophene
CID 161143963
4-(2-methoxyphenyl)benzenecarboximidamide
CID 82287821

Frequently Asked Questions

What is the IUPAC name of benzenecarboximidamide;methanimine;9-[4-methoxy-3-[2-(3-methylphenyl)phenyl]phenyl]phenanthrene;4-methyldibenzothiophene?
The IUPAC name of benzenecarboximidamide;methanimine;9-[4-methoxy-3-[2-(3-methylphenyl)phenyl]phenyl]phenanthrene;4-methyldibenzothiophene (CID 145448132) is benzenecarboximidamide;methanimine;9-[4-methoxy-3-[2-(3-methylphenyl)phenyl]phenyl]phenanthrene;4-methyldibenzothiophene.
What is the SMILES notation for benzenecarboximidamide;methanimine;9-[4-methoxy-3-[2-(3-methylphenyl)phenyl]phenyl]phenanthrene;4-methyldibenzothiophene?
The canonical SMILES for benzenecarboximidamide;methanimine;9-[4-methoxy-3-[2-(3-methylphenyl)phenyl]phenyl]phenanthrene;4-methyldibenzothiophene is COc1ccc(-c2cc3ccccc3c3ccccc23)cc1-c1ccccc1-c1cccc(C)c1.Cc1cccc2c1sc1ccccc12.[H]/N=C(\N)c1ccccc1.[H]N=C.
What is the InChIKey of benzenecarboximidamide;methanimine;9-[4-methoxy-3-[2-(3-methylphenyl)phenyl]phenyl]phenanthrene;4-methyldibenzothiophene?
The InChIKey is CHWOTQQMIYSARF-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H26O.C13H10S.C7H8N2.CH3N/c1-23-10-9-12-24(20-23)27-14-5-6-16-30(27)33-22-26(18-19-34(33)35-2)32-21-25-11-3-4-13-28(25)29-15-7-8-17-31(29)32;1-9-5-4-7-11-10-6-2-3-8-12(10)14-13(9)11;8-7(9)6-4-2-1-3-5-6;1-2/h3-22H,1-2H3;2-8H,1H3;1-5H,(H3,8,9);2H,1H2.
What are the key properties of benzenecarboximidamide;methanimine;9-[4-methoxy-3-[2-(3-methylphenyl)phenyl]phenyl]phenanthrene;4-methyldibenzothiophene?
benzenecarboximidamide;methanimine;9-[4-methoxy-3-[2-(3-methylphenyl)phenyl]phenyl]phenanthrene;4-methyldibenzothiophene has a molecular weight of 798.07 g/mol, XLogP of 14.91, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarboximidamide;methanimine;9-[4-methoxy-3-[2-(3-methylphenyl)phenyl]phenyl]phenanthrene;4-methyldibenzothiophene is sourced from PubChem (CID 145448132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).