2-[9-(4-dibenzothiophen-1-ylphenyl)-4a-methyl-9aH-carbazol-3-yl]-9-(7,8-dihydronaphthalen-1-yl)carbazole

C53H38N2S — CID 118534510

IUPAC2-[9-(4-dibenzothiophen-1-ylphenyl)-4a-methyl-9aH-carbazol-3-yl]-9-(7,8-dihydronaphthalen-1-yl)carbazole
SMILESCC12C=C(c3ccc4c5ccccc5n(-c5cccc6c5CCC=C6)c4c3)C=CC1N(c1ccc(-c3cccc4sc5ccccc5c34)cc1)c1ccccc12
InChIInChI=1S/C53H38N2S/c1-53-33-37(36-26-30-42-41-15-4-7-19-46(41)55(48(42)32-36)45-21-10-13-34-12-2-3-14-39(34)45)27-31-51(53)54(47-20-8-6-18-44(47)53)38-28-24-35(25-29-38)40-17-11-23-50-52(40)43-16-5-9-22-49(43)56-50/h2,4-13,15-33,51H,3,14H2,1H3
InChIKeyYOGKPCYHJZJNGX-UHFFFAOYSA-N
MW734.97 g/mol
LogP14.21
Rot. Bonds4

About 2-[9-(4-dibenzothiophen-1-ylphenyl)-4a-methyl-9aH-carbazol-3-yl]-9-(7,8-dihydronaphthalen-1-yl)carbazole

2-[9-(4-dibenzothiophen-1-ylphenyl)-4a-methyl-9aH-carbazol-3-yl]-9-(7,8-dihydronaphthalen-1-yl)carbazole (PubChem CID 118534510) has the molecular formula C53H38N2S and a molecular weight of 734.97 g/mol. Its IUPAC name is 2-[9-(4-dibenzothiophen-1-ylphenyl)-4a-methyl-9aH-carbazol-3-yl]-9-(7,8-dihydronaphthalen-1-yl)carbazole.

Molecular Properties

Compound Name2-[9-(4-dibenzothiophen-1-ylphenyl)-4a-methyl-9aH-carbazol-3-yl]-9-(7,8-dihydronaphthalen-1-yl)carbazole
PubChem CID118534510
Molecular FormulaC53H38N2S
Molecular Weight734.97 g/mol
Exact Mass734.28
IUPAC Name2-[9-(4-dibenzothiophen-1-ylphenyl)-4a-methyl-9aH-carbazol-3-yl]-9-(7,8-dihydronaphthalen-1-yl)carbazole
SMILESCC12C=C(c3ccc4c5ccccc5n(-c5cccc6c5CCC=C6)c4c3)C=CC1N(c1ccc(-c3cccc4sc5ccccc5c34)cc1)c1ccccc12
InChIInChI=1S/C53H38N2S/c1-53-33-37(36-26-30-42-41-15-4-7-19-46(41)55(48(42)32-36)45-21-10-13-34-12-2-3-14-39(34)45)27-31-51(53)54(47-20-8-6-18-44(47)53)38-28-24-35(25-29-38)40-17-11-23-50-52(40)43-16-5-9-22-49(43)56-50/h2,4-13,15-33,51H,3,14H2,1H3
InChIKeyYOGKPCYHJZJNGX-UHFFFAOYSA-N
XLogP14.21
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.97
LogP ≤ 514.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4a-methyl-9-phenyl-9aH-carbazol-3-yl)-9-dibenzofuran-2-ylcarbazole
CID 163507706
9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]carbazole;9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-2,7-diphenylcarbazole;bis(9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]-3,6-diphenylcarbazole)
CID 167639510
3-cyclohexa-1,5-dien-1-yl-9-dibenzothiophen-1-ylcarbazole
CID 129111753
2-carbazol-9-yl-9-[9-(4-phenylphenyl)dibenzothiophen-1-yl]carbazole
CID 170386162
2-[9-(4-dibenzothiophen-1-ylphenyl)carbazol-4-yl]-9-phenylcarbazole
CID 166510069
9-(7-dibenzothiophen-1-yldibenzothiophen-4-yl)-3,4-dihydrocarbazole
CID 170278418
2-[9-[4-(4-dibenzothiophen-1-ylphenyl)phenyl]carbazol-4-yl]-9-phenylcarbazole
CID 166510060
9-[2-(3-dibenzothiophen-1-ylphenyl)phenyl]-3-phenylcarbazole
CID 166037348
3-carbazol-9-yl-9-[9-[9-(4-phenylphenyl)dibenzothiophen-1-yl]carbazol-3-yl]carbazole
CID 170386269
2-carbazol-9-yl-9-[7-(2-phenylphenyl)dibenzothiophen-1-yl]carbazole
CID 170386169
3-(2-carbazol-9-ylphenyl)-9-dibenzothiophen-1-ylcarbazole
CID 90291756
2-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole;2-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-3-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole;3-[9-(12,12-dimethylfluoreno[2,1-b][1]benzothiol-10-yl)carbazol-2-yl]-9-(9,9-dimethylfluoren-2-yl)carbazole
CID 159745382

Frequently Asked Questions

What is the IUPAC name of 2-[9-(4-dibenzothiophen-1-ylphenyl)-4a-methyl-9aH-carbazol-3-yl]-9-(7,8-dihydronaphthalen-1-yl)carbazole?
The IUPAC name of 2-[9-(4-dibenzothiophen-1-ylphenyl)-4a-methyl-9aH-carbazol-3-yl]-9-(7,8-dihydronaphthalen-1-yl)carbazole (CID 118534510) is 2-[9-(4-dibenzothiophen-1-ylphenyl)-4a-methyl-9aH-carbazol-3-yl]-9-(7,8-dihydronaphthalen-1-yl)carbazole.
What is the SMILES notation for 2-[9-(4-dibenzothiophen-1-ylphenyl)-4a-methyl-9aH-carbazol-3-yl]-9-(7,8-dihydronaphthalen-1-yl)carbazole?
The canonical SMILES for 2-[9-(4-dibenzothiophen-1-ylphenyl)-4a-methyl-9aH-carbazol-3-yl]-9-(7,8-dihydronaphthalen-1-yl)carbazole is CC12C=C(c3ccc4c5ccccc5n(-c5cccc6c5CCC=C6)c4c3)C=CC1N(c1ccc(-c3cccc4sc5ccccc5c34)cc1)c1ccccc12.
What is the InChIKey of 2-[9-(4-dibenzothiophen-1-ylphenyl)-4a-methyl-9aH-carbazol-3-yl]-9-(7,8-dihydronaphthalen-1-yl)carbazole?
The InChIKey is YOGKPCYHJZJNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38N2S/c1-53-33-37(36-26-30-42-41-15-4-7-19-46(41)55(48(42)32-36)45-21-10-13-34-12-2-3-14-39(34)45)27-31-51(53)54(47-20-8-6-18-44(47)53)38-28-24-35(25-29-38)40-17-11-23-50-52(40)43-16-5-9-22-49(43)56-50/h2,4-13,15-33,51H,3,14H2,1H3.
What are the key properties of 2-[9-(4-dibenzothiophen-1-ylphenyl)-4a-methyl-9aH-carbazol-3-yl]-9-(7,8-dihydronaphthalen-1-yl)carbazole?
2-[9-(4-dibenzothiophen-1-ylphenyl)-4a-methyl-9aH-carbazol-3-yl]-9-(7,8-dihydronaphthalen-1-yl)carbazole has a molecular weight of 734.97 g/mol, XLogP of 14.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9-(4-dibenzothiophen-1-ylphenyl)-4a-methyl-9aH-carbazol-3-yl]-9-(7,8-dihydronaphthalen-1-yl)carbazole is sourced from PubChem (CID 118534510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).