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

C38H21N3S2 — CID 129224883

IUPAC12-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc2c(-c3nc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)nc4c3sc3ccccc34)cccc2c1
InChIInChI=1S/C38H21N3S2/c1-2-12-23-22(10-1)11-9-16-26(23)33-37-34(29-15-5-8-19-32(29)43-37)40-38(39-33)41-30-17-6-3-13-24(30)27-20-21-28-25-14-4-7-18-31(25)42-36(28)35(27)41/h1-21H
InChIKeyIXOUKIXNDCFNMW-UHFFFAOYSA-N
MW583.74 g/mol
LogP11.13
Rot. Bonds2

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

12-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole (PubChem CID 129224883) has the molecular formula C38H21N3S2 and a molecular weight of 583.74 g/mol. Its IUPAC name is 12-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

Compound Name12-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole
PubChem CID129224883
Molecular FormulaC38H21N3S2
Molecular Weight583.74 g/mol
Exact Mass583.12
IUPAC Name12-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole
SMILESc1ccc2c(-c3nc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)nc4c3sc3ccccc34)cccc2c1
InChIInChI=1S/C38H21N3S2/c1-2-12-23-22(10-1)11-9-16-26(23)33-37-34(29-15-5-8-19-32(29)43-37)40-38(39-33)41-30-17-6-3-13-24(30)27-20-21-28-25-14-4-7-18-31(25)42-36(28)35(27)41/h1-21H
InChIKeyIXOUKIXNDCFNMW-UHFFFAOYSA-N
XLogP11.13
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.74
LogP ≤ 511.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-naphthalen-1-yl-2-(12-pyrimidin-2-ylindolo[3,2-c]carbazol-5-yl)-[1]benzothiolo[3,2-d]pyrimidine
CID 147778657
2-benzo[c]carbazol-7-yl-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 163901733
4-naphthalen-1-yl-2-[12-(4-phenylquinazolin-2-yl)indolo[3,2-c]carbazol-5-yl]-[1]benzothiolo[3,2-d]pyrimidine
CID 147651971
2-(12-fluoranthen-3-ylindolo[3,2-c]carbazol-5-yl)-4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 147919655
2-(2-dibenzothiophen-4-ylcarbazol-9-yl)-4-phenyl-[1]benzothiolo[3,2-d]pyrimidine
CID 163932930
2-benzo[b]carbazol-5-yl-4-fluoranthen-3-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 146391723
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
22-(4-naphthalen-1-ylbenzo[h]quinazolin-2-yl)-3-thia-22-azahexacyclo[11.11.0.02,10.04,9.015,23.016,21]tetracosa-1(24),2(10),4,6,8,11,13,15(23),16,18,20-undecaene
CID 126621708
9-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-22-thia-9-azahexacyclo[15.4.1.05,21.08,20.010,19.013,18]docosa-1,3,5(21),6,8(20),10(19),11,13(18),14,16-decaene
CID 163725902
9-[4-carbazol-9-yl-6-(1-dibenzothiophen-4-ylcarbazol-9-yl)-1,3,5-triazin-2-yl]-1-dibenzothiophen-4-ylcarbazole
CID 163980013
12-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[3,2-a]carbazole
CID 129224804
2-(11-phenylindolo[2,3-a]carbazol-12-yl)-4-(4-phenylphenyl)-[1]benzothiolo[3,2-d]pyrimidine
CID 134369832

Frequently Asked Questions

What is the IUPAC name of 12-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole?
The IUPAC name of 12-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole (CID 129224883) is 12-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole.
What is the SMILES notation for 12-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole?
The canonical SMILES for 12-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole is c1ccc2c(-c3nc(-n4c5ccccc5c5ccc6c7ccccc7sc6c54)nc4c3sc3ccccc34)cccc2c1.
What is the InChIKey of 12-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole?
The InChIKey is IXOUKIXNDCFNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21N3S2/c1-2-12-23-22(10-1)11-9-16-26(23)33-37-34(29-15-5-8-19-32(29)43-37)40-38(39-33)41-30-17-6-3-13-24(30)27-20-21-28-25-14-4-7-18-31(25)42-36(28)35(27)41/h1-21H.
What are the key properties of 12-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole?
12-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 583.74 g/mol, XLogP of 11.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(4-naphthalen-1-yl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 129224883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).