2-(4-benzo[b]carbazol-5-ylphenyl)-8-phenyl-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzothiazole

C41H26N2S2 — CID 167453324

IUPAC2-(4-benzo[b]carbazol-5-ylphenyl)-8-phenyl-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzothiazole
SMILESc1ccc(-c2ccc3c(c2)sc2ccc4c(c23)NC(c2ccc(-n3c5ccccc5c5cc6ccccc6cc53)cc2)S4)cc1
InChIInChI=1S/C41H26N2S2/c1-2-8-25(9-3-1)29-16-19-32-38(24-29)44-36-20-21-37-40(39(32)36)42-41(45-37)26-14-17-30(18-15-26)43-34-13-7-6-12-31(34)33-22-27-10-4-5-11-28(27)23-35(33)43/h1-24,41-42H
InChIKeyKZDNUTPBCTXGIQ-UHFFFAOYSA-N
MW610.81 g/mol
LogP12.19
Rot. Bonds3

About 2-(4-benzo[b]carbazol-5-ylphenyl)-8-phenyl-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzothiazole

2-(4-benzo[b]carbazol-5-ylphenyl)-8-phenyl-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzothiazole (PubChem CID 167453324) has the molecular formula C41H26N2S2 and a molecular weight of 610.81 g/mol. Its IUPAC name is 2-(4-benzo[b]carbazol-5-ylphenyl)-8-phenyl-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzothiazole.

Molecular Properties

Compound Name2-(4-benzo[b]carbazol-5-ylphenyl)-8-phenyl-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzothiazole
PubChem CID167453324
Molecular FormulaC41H26N2S2
Molecular Weight610.81 g/mol
Exact Mass610.15
IUPAC Name2-(4-benzo[b]carbazol-5-ylphenyl)-8-phenyl-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzothiazole
SMILESc1ccc(-c2ccc3c(c2)sc2ccc4c(c23)NC(c2ccc(-n3c5ccccc5c5cc6ccccc6cc53)cc2)S4)cc1
InChIInChI=1S/C41H26N2S2/c1-2-8-25(9-3-1)29-16-19-32-38(24-29)44-36-20-21-37-40(39(32)36)42-41(45-37)26-14-17-30(18-15-26)43-34-13-7-6-12-31(34)33-22-27-10-4-5-11-28(27)23-35(33)43/h1-24,41-42H
InChIKeyKZDNUTPBCTXGIQ-UHFFFAOYSA-N
XLogP12.19
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.81
LogP ≤ 512.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[4-(9-phenylcarbazol-2-yl)phenyl]-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzothiazole
CID 167452942
2-phenyl-9-(12-phenyl-12,16-diazahexacyclo[11.11.0.02,11.03,8.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaen-16-yl)-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 126613502
2-(9-dibenzothiophen-1-yl-7-phenylcarbazol-3-yl)-5-phenylbenzo[b]carbazole
CID 167243474
3-[4-(3,5-diphenylphenyl)phenyl]-14-thia-3-azahexacyclo[11.11.0.02,10.04,9.015,24.017,22]tetracosa-1(13),2(10),4,6,8,11,15,17,19,21,23-undecaene
CID 122466084
N-naphtho[2,1-b][1]benzothiol-9-yl-N-phenyl-5-(4-phenylphenyl)benzo[b]carbazol-2-amine
CID 163536806
N-(4-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-9-phenyl-N-(3-phenylphenyl)carbazol-2-amine
CID 170042593
2-phenyl-9-[4-phenyl-6-(9-phenylcarbazol-2-yl)pyrimidin-2-yl]-1,2-dihydronaphtho[1,2-e][1,3]benzothiazole
CID 145261293
2-(4-carbazol-9-ylphenyl)-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzothiazole
CID 167453490
5-[9-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]dibenzothiophen-3-yl]benzo[b]carbazole
CID 170412427
2-(4-carbazol-9-ylphenyl)-8-phenyl-[1]benzothiolo[2,3-g][1,3]benzoxazole
CID 167453685
2-(9-dibenzothiophen-2-ylcarbazol-3-yl)-5-phenylbenzo[b]carbazole
CID 167243996
4-N-(3-naphtho[2,1-b][1]benzothiol-9-ylphenyl)-1-N,4-N-diphenyl-1-N-(9-phenylcarbazol-2-yl)benzene-1,4-diamine
CID 165017692

Frequently Asked Questions

What is the IUPAC name of 2-(4-benzo[b]carbazol-5-ylphenyl)-8-phenyl-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzothiazole?
The IUPAC name of 2-(4-benzo[b]carbazol-5-ylphenyl)-8-phenyl-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzothiazole (CID 167453324) is 2-(4-benzo[b]carbazol-5-ylphenyl)-8-phenyl-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzothiazole.
What is the SMILES notation for 2-(4-benzo[b]carbazol-5-ylphenyl)-8-phenyl-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzothiazole?
The canonical SMILES for 2-(4-benzo[b]carbazol-5-ylphenyl)-8-phenyl-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzothiazole is c1ccc(-c2ccc3c(c2)sc2ccc4c(c23)NC(c2ccc(-n3c5ccccc5c5cc6ccccc6cc53)cc2)S4)cc1.
What is the InChIKey of 2-(4-benzo[b]carbazol-5-ylphenyl)-8-phenyl-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzothiazole?
The InChIKey is KZDNUTPBCTXGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H26N2S2/c1-2-8-25(9-3-1)29-16-19-32-38(24-29)44-36-20-21-37-40(39(32)36)42-41(45-37)26-14-17-30(18-15-26)43-34-13-7-6-12-31(34)33-22-27-10-4-5-11-28(27)23-35(33)43/h1-24,41-42H.
What are the key properties of 2-(4-benzo[b]carbazol-5-ylphenyl)-8-phenyl-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzothiazole?
2-(4-benzo[b]carbazol-5-ylphenyl)-8-phenyl-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzothiazole has a molecular weight of 610.81 g/mol, XLogP of 12.19, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-benzo[b]carbazol-5-ylphenyl)-8-phenyl-1,2-dihydro-[1]benzothiolo[3,2-e][1,3]benzothiazole is sourced from PubChem (CID 167453324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).