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

C34H19N3S2 — CID 129224804

IUPAC12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-c2nc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C34H19N3S2/c1-2-10-20(11-3-1)30-33-31(24-14-6-9-17-27(24)39-33)36-34(35-30)37-25-15-7-4-12-21(25)22-18-19-28-29(32(22)37)23-13-5-8-16-26(23)38-28/h1-19H
InChIKeyFXNSZDVAHFQKMY-UHFFFAOYSA-N
MW533.68 g/mol
LogP9.98
Rot. Bonds2

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

12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole (PubChem CID 129224804) has the molecular formula C34H19N3S2 and a molecular weight of 533.68 g/mol. Its IUPAC name is 12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole
PubChem CID129224804
Molecular FormulaC34H19N3S2
Molecular Weight533.68 g/mol
Exact Mass533.10
IUPAC Name12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-c2nc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)nc3c2sc2ccccc23)cc1
InChIInChI=1S/C34H19N3S2/c1-2-10-20(11-3-1)30-33-31(24-14-6-9-17-27(24)39-33)36-34(35-30)37-25-15-7-4-12-21(25)22-18-19-28-29(32(22)37)23-13-5-8-16-26(23)38-28/h1-19H
InChIKeyFXNSZDVAHFQKMY-UHFFFAOYSA-N
XLogP9.98
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.68
LogP ≤ 59.98
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
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-(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 134369832
12-[3-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130333843
18-[4-(3,5-diphenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 118551481
18-[4-(3-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene;18-[4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 159535590
3-(4-phenylbenzo[h]quinazolin-2-yl)-14,22-dithia-3-azahexacyclo[11.10.0.02,10.04,9.015,23.016,21]tricosa-1(13),2(10),4,6,8,11,15(23),16,18,20-decaene
CID 118602170
2-(9-azaheptacyclo[15.12.0.02,10.03,8.011,16.018,23.024,29]nonacosa-1(17),2(10),3,5,7,11,13,15,18,20,22,24,26,28-tetradecaen-9-yl)-4-phenyl-[1]benzothiolo[3,2-h]quinazoline
CID 129298942
9-[4-(6-phenylnaphthalen-2-yl)-[1]benzothiolo[3,2-d]pyrimidin-2-yl]-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118551373
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
12-[4-(4-dibenzothiophen-4-ylphenyl)quinazolin-2-yl]-[1]benzothiolo[3,2-a]carbazole
CID 71291222
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 12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole (CID 129224804) is 12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole is c1ccc(-c2nc(-n3c4ccccc4c4ccc5sc6ccccc6c5c43)nc3c2sc2ccccc23)cc1.
What is the InChIKey of 12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is FXNSZDVAHFQKMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H19N3S2/c1-2-10-20(11-3-1)30-33-31(24-14-6-9-17-27(24)39-33)36-34(35-30)37-25-15-7-4-12-21(25)22-18-19-28-29(32(22)37)23-13-5-8-16-26(23)38-28/h1-19H.
What are the key properties of 12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole?
12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 533.68 g/mol, XLogP of 9.98, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 129224804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).