benzylbenzene;11-(3-methylphenyl)-8-phenyl-[1]benzothiolo[3,2-b]carbazole;propane

C47H41NS — CID 145080081

IUPACbenzylbenzene;11-(3-methylphenyl)-8-phenyl-[1]benzothiolo[3,2-b]carbazole;propane
SMILESCCC.Cc1cccc(-n2c3ccc(-c4ccccc4)cc3c3cc4sc5ccccc5c4cc32)c1.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C31H21NS.C13H12.C3H8/c1-20-8-7-11-23(16-20)32-28-15-14-22(21-9-3-2-4-10-21)17-25(28)26-19-31-27(18-29(26)32)24-12-5-6-13-30(24)33-31;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-2/h2-19H,1H3;1-10H,11H2;3H2,1-2H3
InChIKeyJHROFLYRYWDFEF-UHFFFAOYSA-N
MW651.92 g/mol
LogP13.82
Rot. Bonds4

About benzylbenzene;11-(3-methylphenyl)-8-phenyl-[1]benzothiolo[3,2-b]carbazole;propane

benzylbenzene;11-(3-methylphenyl)-8-phenyl-[1]benzothiolo[3,2-b]carbazole;propane (PubChem CID 145080081) has the molecular formula C47H41NS and a molecular weight of 651.92 g/mol. Its IUPAC name is benzylbenzene;11-(3-methylphenyl)-8-phenyl-[1]benzothiolo[3,2-b]carbazole;propane.

Molecular Properties

Compound Namebenzylbenzene;11-(3-methylphenyl)-8-phenyl-[1]benzothiolo[3,2-b]carbazole;propane
PubChem CID145080081
Molecular FormulaC47H41NS
Molecular Weight651.92 g/mol
Exact Mass651.30
IUPAC Namebenzylbenzene;11-(3-methylphenyl)-8-phenyl-[1]benzothiolo[3,2-b]carbazole;propane
SMILESCCC.Cc1cccc(-n2c3ccc(-c4ccccc4)cc3c3cc4sc5ccccc5c4cc32)c1.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C31H21NS.C13H12.C3H8/c1-20-8-7-11-23(16-20)32-28-15-14-22(21-9-3-2-4-10-21)17-25(28)26-19-31-27(18-29(26)32)24-12-5-6-13-30(24)33-31;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-2/h2-19H,1H3;1-10H,11H2;3H2,1-2H3
InChIKeyJHROFLYRYWDFEF-UHFFFAOYSA-N
XLogP13.82
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.92
LogP ≤ 513.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

11-(3-methylphenyl)-8-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 145080082
11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 171053255
9-(3-methylphenyl)-3,6-diphenylcarbazole;9-(3-methylphenyl)-3-phenylcarbazole
CID 162048953
3-[9-(3-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-(4-phenylphenyl)carbazole
CID 138475005
10-(9-phenylcarbazol-3-yl)-7-(4-phenylphenyl)-[1]benzothiolo[2,3-b]carbazole
CID 160787122
3-benzyl-6-(3-methylphenyl)-9-phenylcarbazole
CID 146531656
10-dibenzothiophen-2-yl-7-phenyl-[1]benzothiolo[2,3-b]carbazole
CID 166009558
5-(4-dibenzothiophen-3-ylphenyl)-11-(3-phenylphenyl)indolo[3,2-b]carbazole
CID 171414679
3,6-di(dibenzothiophen-2-yl)-9-phenylcarbazole
CID 135131439
3-carbazol-9-yl-9-dibenzothiophen-2-yl-6-(6,9-diphenylcarbazol-3-yl)carbazole
CID 71232534
3-[9-(4-dibenzothiophen-2-ylphenyl)carbazol-3-yl]-9-phenylcarbazole;3-(9-phenylcarbazol-3-yl)-9-[4-(3-phenylphenyl)phenyl]carbazole;9-phenyl-3-(9-phenylcarbazol-3-yl)carbazole
CID 158199615
3-(8-phenyldibenzothiophen-2-yl)-9-[3-(3-phenylphenyl)phenyl]carbazole
CID 118488408

Frequently Asked Questions

What is the IUPAC name of benzylbenzene;11-(3-methylphenyl)-8-phenyl-[1]benzothiolo[3,2-b]carbazole;propane?
The IUPAC name of benzylbenzene;11-(3-methylphenyl)-8-phenyl-[1]benzothiolo[3,2-b]carbazole;propane (CID 145080081) is benzylbenzene;11-(3-methylphenyl)-8-phenyl-[1]benzothiolo[3,2-b]carbazole;propane.
What is the SMILES notation for benzylbenzene;11-(3-methylphenyl)-8-phenyl-[1]benzothiolo[3,2-b]carbazole;propane?
The canonical SMILES for benzylbenzene;11-(3-methylphenyl)-8-phenyl-[1]benzothiolo[3,2-b]carbazole;propane is CCC.Cc1cccc(-n2c3ccc(-c4ccccc4)cc3c3cc4sc5ccccc5c4cc32)c1.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzylbenzene;11-(3-methylphenyl)-8-phenyl-[1]benzothiolo[3,2-b]carbazole;propane?
The InChIKey is JHROFLYRYWDFEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H21NS.C13H12.C3H8/c1-20-8-7-11-23(16-20)32-28-15-14-22(21-9-3-2-4-10-21)17-25(28)26-19-31-27(18-29(26)32)24-12-5-6-13-30(24)33-31;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-3-2/h2-19H,1H3;1-10H,11H2;3H2,1-2H3.
What are the key properties of benzylbenzene;11-(3-methylphenyl)-8-phenyl-[1]benzothiolo[3,2-b]carbazole;propane?
benzylbenzene;11-(3-methylphenyl)-8-phenyl-[1]benzothiolo[3,2-b]carbazole;propane has a molecular weight of 651.92 g/mol, XLogP of 13.82, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;11-(3-methylphenyl)-8-phenyl-[1]benzothiolo[3,2-b]carbazole;propane is sourced from PubChem (CID 145080081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).