12-(4-phenyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole

C34H21N3S2 — CID 176592557

IUPAC12-(4-phenyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(C2=NC(n3c4ccccc4c4ccc5c6ccccc6sc5c43)=NC3c4ccccc4SC23)cc1
InChIInChI=1S/C34H21N3S2/c1-2-10-20(11-3-1)29-33-30(25-14-6-9-17-28(25)39-33)36-34(35-29)37-26-15-7-4-12-21(26)23-18-19-24-22-13-5-8-16-27(22)38-32(24)31(23)37/h1-19,30,33H
InChIKeyCQWKRHHRIDKIPG-UHFFFAOYSA-N
MW535.70 g/mol
LogP9.09
Rot. Bonds1

About 12-(4-phenyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole

12-(4-phenyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole (PubChem CID 176592557) has the molecular formula C34H21N3S2 and a molecular weight of 535.70 g/mol. Its IUPAC name is 12-(4-phenyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-(4-phenyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole
PubChem CID176592557
Molecular FormulaC34H21N3S2
Molecular Weight535.70 g/mol
Exact Mass535.12
IUPAC Name12-(4-phenyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc(C2=NC(n3c4ccccc4c4ccc5c6ccccc6sc5c43)=NC3c4ccccc4SC23)cc1
InChIInChI=1S/C34H21N3S2/c1-2-10-20(11-3-1)29-33-30(25-14-6-9-17-28(25)39-33)36-34(35-29)37-26-15-7-4-12-21(26)23-18-19-24-22-13-5-8-16-27(22)38-32(24)31(23)37/h1-19,30,33H
InChIKeyCQWKRHHRIDKIPG-UHFFFAOYSA-N
XLogP9.09
TPSA29.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.70
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)-2,1,3-benzothiadiazol-7-yl]-[1]benzothiolo[2,3-a]carbazole
CID 135178433
12-[3-phenyl-5-(3-phenylphenyl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 118502961
12-(4,6-diphenyl-1,4-dihydropyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole
CID 129276668
12-[2-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 165045068
12-phenanthren-9-yl-[1]benzothiolo[2,3-a]carbazole
CID 118502908
12-(3-carbazol-9-ylphenyl)-[1]benzothiolo[2,3-a]carbazole
CID 118503017
12-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 153459604
2,6-bis([1]benzothiolo[2,3-a]carbazol-12-yl)-3,5-diphenylbenzene-1,4-dicarbonitrile
CID 164819587
3-[8-[10-(4,6-diphenylpyrimidin-2-yl)-4b,9b-dihydro-[1]benzothiolo[3,2-b]indol-3-yl]dibenzothiophen-2-yl]-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 121287789
12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986
12-[4-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]-[1]benzothiolo[2,3-a]carbazole
CID 156554624
15-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 129141969

Frequently Asked Questions

What is the IUPAC name of 12-(4-phenyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-(4-phenyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole (CID 176592557) is 12-(4-phenyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-(4-phenyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-(4-phenyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole is c1ccc(C2=NC(n3c4ccccc4c4ccc5c6ccccc6sc5c43)=NC3c4ccccc4SC23)cc1.
What is the InChIKey of 12-(4-phenyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is CQWKRHHRIDKIPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H21N3S2/c1-2-10-20(11-3-1)29-33-30(25-14-6-9-17-28(25)39-33)36-34(35-29)37-26-15-7-4-12-21(26)23-18-19-24-22-13-5-8-16-27(22)38-32(24)31(23)37/h1-19,30,33H.
What are the key properties of 12-(4-phenyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole?
12-(4-phenyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 535.70 g/mol, XLogP of 9.09, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-phenyl-4a,9b-dihydro-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 176592557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).