5-[4-(3-carbazol-9-ylphenyl)pyrimidin-2-yl]-7a,12a-dihydro-[1]benzothiolo[3,2-c]carbazole

C40H26N4S — CID 90270381

IUPAC5-[4-(3-carbazol-9-ylphenyl)pyrimidin-2-yl]-7a,12a-dihydro-[1]benzothiolo[3,2-c]carbazole
SMILESC1=CC2c3ccccc3SC2c2c1n(-c1nccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n1)c1ccccc21
InChIInChI=1S/C40H26N4S/c1-5-16-33-27(12-1)28-13-2-6-17-34(28)43(33)26-11-9-10-25(24-26)32-22-23-41-40(42-32)44-35-18-7-3-15-31(35)38-36(44)21-20-30-29-14-4-8-19-37(29)45-39(30)38/h1-24,30,39H
InChIKeyMWWGRMJGPYWWQY-UHFFFAOYSA-N
MW594.74 g/mol
LogP10.14
Rot. Bonds3

About 5-[4-(3-carbazol-9-ylphenyl)pyrimidin-2-yl]-7a,12a-dihydro-[1]benzothiolo[3,2-c]carbazole

5-[4-(3-carbazol-9-ylphenyl)pyrimidin-2-yl]-7a,12a-dihydro-[1]benzothiolo[3,2-c]carbazole (PubChem CID 90270381) has the molecular formula C40H26N4S and a molecular weight of 594.74 g/mol. Its IUPAC name is 5-[4-(3-carbazol-9-ylphenyl)pyrimidin-2-yl]-7a,12a-dihydro-[1]benzothiolo[3,2-c]carbazole.

Molecular Properties

Compound Name5-[4-(3-carbazol-9-ylphenyl)pyrimidin-2-yl]-7a,12a-dihydro-[1]benzothiolo[3,2-c]carbazole
PubChem CID90270381
Molecular FormulaC40H26N4S
Molecular Weight594.74 g/mol
Exact Mass594.19
IUPAC Name5-[4-(3-carbazol-9-ylphenyl)pyrimidin-2-yl]-7a,12a-dihydro-[1]benzothiolo[3,2-c]carbazole
SMILESC1=CC2c3ccccc3SC2c2c1n(-c1nccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n1)c1ccccc21
InChIInChI=1S/C40H26N4S/c1-5-16-33-27(12-1)28-13-2-6-17-34(28)43(33)26-11-9-10-25(24-26)32-22-23-41-40(42-32)44-35-18-7-3-15-31(35)38-36(44)21-20-30-29-14-4-8-19-37(29)45-39(30)38/h1-24,30,39H
InChIKeyMWWGRMJGPYWWQY-UHFFFAOYSA-N
XLogP10.14
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.74
LogP ≤ 510.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(3-carbazol-9-ylphenyl)pyrimidin-2-yl]-7a,12a-dihydro-[1]benzothiolo[3,2-c]carbazole?
The IUPAC name of 5-[4-(3-carbazol-9-ylphenyl)pyrimidin-2-yl]-7a,12a-dihydro-[1]benzothiolo[3,2-c]carbazole (CID 90270381) is 5-[4-(3-carbazol-9-ylphenyl)pyrimidin-2-yl]-7a,12a-dihydro-[1]benzothiolo[3,2-c]carbazole.
What is the SMILES notation for 5-[4-(3-carbazol-9-ylphenyl)pyrimidin-2-yl]-7a,12a-dihydro-[1]benzothiolo[3,2-c]carbazole?
The canonical SMILES for 5-[4-(3-carbazol-9-ylphenyl)pyrimidin-2-yl]-7a,12a-dihydro-[1]benzothiolo[3,2-c]carbazole is C1=CC2c3ccccc3SC2c2c1n(-c1nccc(-c3cccc(-n4c5ccccc5c5ccccc54)c3)n1)c1ccccc21.
What is the InChIKey of 5-[4-(3-carbazol-9-ylphenyl)pyrimidin-2-yl]-7a,12a-dihydro-[1]benzothiolo[3,2-c]carbazole?
The InChIKey is MWWGRMJGPYWWQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H26N4S/c1-5-16-33-27(12-1)28-13-2-6-17-34(28)43(33)26-11-9-10-25(24-26)32-22-23-41-40(42-32)44-35-18-7-3-15-31(35)38-36(44)21-20-30-29-14-4-8-19-37(29)45-39(30)38/h1-24,30,39H.
What are the key properties of 5-[4-(3-carbazol-9-ylphenyl)pyrimidin-2-yl]-7a,12a-dihydro-[1]benzothiolo[3,2-c]carbazole?
5-[4-(3-carbazol-9-ylphenyl)pyrimidin-2-yl]-7a,12a-dihydro-[1]benzothiolo[3,2-c]carbazole has a molecular weight of 594.74 g/mol, XLogP of 10.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(3-carbazol-9-ylphenyl)pyrimidin-2-yl]-7a,12a-dihydro-[1]benzothiolo[3,2-c]carbazole is sourced from PubChem (CID 90270381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).