2-(2-dibenzothiophen-4-ylcarbazol-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

C40H23N3S2 — CID 163932930

IUPAC2-(2-dibenzothiophen-4-ylcarbazol-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ccccc4c4ccc(-c5cccc6c5sc5ccccc56)cc43)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C40H23N3S2/c1-2-11-24(12-3-1)36-39-37(31-15-6-9-20-35(31)45-39)42-40(41-36)43-32-18-7-4-13-27(32)28-22-21-25(23-33(28)43)26-16-10-17-30-29-14-5-8-19-34(29)44-38(26)30/h1-23H
InChIKeyRKFYDNORTUWZPB-UHFFFAOYSA-N
MW609.78 g/mol
LogP11.64
Rot. Bonds3

About 2-(2-dibenzothiophen-4-ylcarbazol-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine

2-(2-dibenzothiophen-4-ylcarbazol-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (PubChem CID 163932930) has the molecular formula C40H23N3S2 and a molecular weight of 609.78 g/mol. Its IUPAC name is 2-(2-dibenzothiophen-4-ylcarbazol-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.

Molecular Properties

Compound Name2-(2-dibenzothiophen-4-ylcarbazol-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
PubChem CID163932930
Molecular FormulaC40H23N3S2
Molecular Weight609.78 g/mol
Exact Mass609.13
IUPAC Name2-(2-dibenzothiophen-4-ylcarbazol-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
SMILESc1ccc(-c2nc(-n3c4ccccc4c4ccc(-c5cccc6c5sc5ccccc56)cc43)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C40H23N3S2/c1-2-11-24(12-3-1)36-39-37(31-15-6-9-20-35(31)45-39)42-40(41-36)43-32-18-7-4-13-27(32)28-22-21-25(23-33(28)43)26-16-10-17-30-29-14-5-8-19-34(29)44-38(26)30/h1-23H
InChIKeyRKFYDNORTUWZPB-UHFFFAOYSA-N
XLogP11.64
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.78
LogP ≤ 511.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-carbazol-9-yl-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 118232385
2-carbazol-9-yl-4-[3-(2-phenylcarbazol-9-yl)phenyl]-[1]benzothiolo[3,2-d]pyrimidine
CID 177271578
16-[4-(4-naphthalen-1-ylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-3-thia-16-azahexacyclo[11.11.0.02,10.04,9.015,23.017,22]tetracosa-1(24),2(10),4,6,8,11,13,15(23),17,19,21-undecaene
CID 140905674
9-[4-dibenzothiophen-4-yl-6-(2-phenylcarbazol-9-yl)-1,3,5-triazin-2-yl]-2,7-diphenylcarbazole
CID 168742559
2-(3-dibenzothiophen-4-ylphenyl)-9-(4,6-diphenyl-1,3,5-triazin-2-yl)carbazole;4-(3-triphenylen-2-ylphenyl)dibenzothiophene
CID 161177028
9-[4-[3-(6-dibenzothiophen-4-yldibenzothiophen-4-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]carbazole
CID 155358100
11-[4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-[1]benzothiolo[3,2-b]carbazole;11-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-b]carbazole;11-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-[1]benzothiolo[3,2-b]carbazole;11-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-[1]benzothiolo[3,2-b]carbazole
CID 160535633
9-(4-dibenzothiophen-4-yl-6-phenyl-1,3,5-triazin-2-yl)-2-phenylcarbazole
CID 90077403
2-(3-dibenzothiophen-4-ylphenyl)-9-[4-phenyl-6-[3-[6-(3-triphenylen-2-ylphenyl)dibenzothiophen-2-yl]phenyl]-1,3,5-triazin-2-yl]carbazole
CID 145097430
2-(3-azahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-3-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163876771
16-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-9-thia-16-azahexacyclo[11.11.0.02,10.03,8.015,23.017,22]tetracosa-1(24),2(10),3,5,7,11,13,15(23),17,19,21-undecaene
CID 126718641
2-carbazol-9-yl-8-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 139551257

Frequently Asked Questions

What is the IUPAC name of 2-(2-dibenzothiophen-4-ylcarbazol-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The IUPAC name of 2-(2-dibenzothiophen-4-ylcarbazol-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine (CID 163932930) is 2-(2-dibenzothiophen-4-ylcarbazol-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine.
What is the SMILES notation for 2-(2-dibenzothiophen-4-ylcarbazol-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The canonical SMILES for 2-(2-dibenzothiophen-4-ylcarbazol-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is c1ccc(-c2nc(-n3c4ccccc4c4ccc(-c5cccc6c5sc5ccccc56)cc43)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 2-(2-dibenzothiophen-4-ylcarbazol-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
The InChIKey is RKFYDNORTUWZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3S2/c1-2-11-24(12-3-1)36-39-37(31-15-6-9-20-35(31)45-39)42-40(41-36)43-32-18-7-4-13-27(32)28-22-21-25(23-33(28)43)26-16-10-17-30-29-14-5-8-19-34(29)44-38(26)30/h1-23H.
What are the key properties of 2-(2-dibenzothiophen-4-ylcarbazol-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine?
2-(2-dibenzothiophen-4-ylcarbazol-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine has a molecular weight of 609.78 g/mol, XLogP of 11.64, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-dibenzothiophen-4-ylcarbazol-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine is sourced from PubChem (CID 163932930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).