5-naphthalen-2-yl-2-(11-phenylbenzo[a]carbazol-9-yl)-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole

C45H28N2S2 — CID 167454024

IUPAC5-naphthalen-2-yl-2-(11-phenylbenzo[a]carbazol-9-yl)-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole
SMILESc1ccc(-n2c3cc(C4Nc5cc(-c6ccc7ccccc7c6)c6sc7ccccc7c6c5S4)ccc3c3ccc4ccccc4c32)cc1
InChIInChI=1S/C45H28N2S2/c1-2-13-32(14-3-1)47-39-25-31(21-22-34(39)35-23-20-28-11-6-7-15-33(28)42(35)47)45-46-38-26-37(30-19-18-27-10-4-5-12-29(27)24-30)43-41(44(38)49-45)36-16-8-9-17-40(36)48-43/h1-26,45-46H
InChIKeyROEXTMVCTYEYEG-UHFFFAOYSA-N
MW660.87 g/mol
LogP13.34
Rot. Bonds3

About 5-naphthalen-2-yl-2-(11-phenylbenzo[a]carbazol-9-yl)-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole

5-naphthalen-2-yl-2-(11-phenylbenzo[a]carbazol-9-yl)-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole (PubChem CID 167454024) has the molecular formula C45H28N2S2 and a molecular weight of 660.87 g/mol. Its IUPAC name is 5-naphthalen-2-yl-2-(11-phenylbenzo[a]carbazol-9-yl)-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole.

Molecular Properties

Compound Name5-naphthalen-2-yl-2-(11-phenylbenzo[a]carbazol-9-yl)-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole
PubChem CID167454024
Molecular FormulaC45H28N2S2
Molecular Weight660.87 g/mol
Exact Mass660.17
IUPAC Name5-naphthalen-2-yl-2-(11-phenylbenzo[a]carbazol-9-yl)-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole
SMILESc1ccc(-n2c3cc(C4Nc5cc(-c6ccc7ccccc7c6)c6sc7ccccc7c6c5S4)ccc3c3ccc4ccccc4c32)cc1
InChIInChI=1S/C45H28N2S2/c1-2-13-32(14-3-1)47-39-25-31(21-22-34(39)35-23-20-28-11-6-7-15-33(28)42(35)47)45-46-38-26-37(30-19-18-27-10-4-5-12-29(27)24-30)43-41(44(38)49-45)36-16-8-9-17-40(36)48-43/h1-26,45-46H
InChIKeyROEXTMVCTYEYEG-UHFFFAOYSA-N
XLogP13.34
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.87
LogP ≤ 513.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-12-yl)phenyl]-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole
CID 167453513
21-naphthalen-1-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;21-naphthalen-2-yl-5,18-diphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene;5,18,21-triphenyl-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3(8),4,6,11,13,15,19(24),20,22-undecaene
CID 158198182
4-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 168781565
N-naphthalen-2-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
CID 168782146
2-(4-carbazol-9-ylphenyl)-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole
CID 167453359
N-(4-phenanthren-3-ylphenyl)-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
CID 168781972
N-(4-dibenzothiophen-1-ylphenyl)-4-(11-phenylbenzo[a]carbazol-9-yl)-N-[4-(2-phenylphenyl)phenyl]aniline
CID 168781750
2-(7-benzo[a]carbazol-11-yldibenzothiophen-1-yl)-4-naphthalen-2-yl-[1]benzothiolo[3,2-d]pyrimidine
CID 170412454
N-phenanthren-3-yl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]dibenzothiophen-4-amine
CID 168782012
N-(4-dibenzothiophen-3-ylphenyl)-4-phenyl-N-[4-(11-phenylbenzo[a]carbazol-9-yl)phenyl]aniline
CID 168781993
12-[1-(4-naphthalen-1-yl-2-phenanthren-2-yl-1,2-dihydro-1,3,5-triazin-6-yl)dibenzothiophen-3-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
CID 155039231
12-naphthalen-2-yl-6-(9-naphthalen-1-ylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole;12-naphthalen-2-yl-6-(9-naphthalen-2-ylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole;12-naphthalen-1-yl-6-(9-phenylcarbazol-3-yl)-[1]benzothiolo[3,2-a]carbazole;12-naphthalen-1-yl-6-[9-(4-phenylphenyl)carbazol-3-yl]-[1]benzothiolo[3,2-a]carbazole
CID 159473458

Frequently Asked Questions

What is the IUPAC name of 5-naphthalen-2-yl-2-(11-phenylbenzo[a]carbazol-9-yl)-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole?
The IUPAC name of 5-naphthalen-2-yl-2-(11-phenylbenzo[a]carbazol-9-yl)-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole (CID 167454024) is 5-naphthalen-2-yl-2-(11-phenylbenzo[a]carbazol-9-yl)-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole.
What is the SMILES notation for 5-naphthalen-2-yl-2-(11-phenylbenzo[a]carbazol-9-yl)-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole?
The canonical SMILES for 5-naphthalen-2-yl-2-(11-phenylbenzo[a]carbazol-9-yl)-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole is c1ccc(-n2c3cc(C4Nc5cc(-c6ccc7ccccc7c6)c6sc7ccccc7c6c5S4)ccc3c3ccc4ccccc4c32)cc1.
What is the InChIKey of 5-naphthalen-2-yl-2-(11-phenylbenzo[a]carbazol-9-yl)-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole?
The InChIKey is ROEXTMVCTYEYEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H28N2S2/c1-2-13-32(14-3-1)47-39-25-31(21-22-34(39)35-23-20-28-11-6-7-15-33(28)42(35)47)45-46-38-26-37(30-19-18-27-10-4-5-12-29(27)24-30)43-41(44(38)49-45)36-16-8-9-17-40(36)48-43/h1-26,45-46H.
What are the key properties of 5-naphthalen-2-yl-2-(11-phenylbenzo[a]carbazol-9-yl)-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole?
5-naphthalen-2-yl-2-(11-phenylbenzo[a]carbazol-9-yl)-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole has a molecular weight of 660.87 g/mol, XLogP of 13.34, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-naphthalen-2-yl-2-(11-phenylbenzo[a]carbazol-9-yl)-2,3-dihydro-[1]benzothiolo[2,3-g][1,3]benzothiazole is sourced from PubChem (CID 167454024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).