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

C62H38N4S3 — CID 121287789

IUPAC3-[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
SMILESc1ccc(-c2cc(-c3ccccc3)nc(N3c4ccc(-c5ccc6sc7ccc(-c8ccc9c(c8)c8sc%10ccccc%10c8n9-c8ccccc8)cc7c6c5)cc4C4Sc5ccccc5C43)n2)cc1
InChIInChI=1S/C62H38N4S3/c1-4-14-37(15-5-1)50-36-51(38-16-6-2-7-17-38)64-62(63-50)66-53-29-25-40(35-49(53)61-59(66)45-21-11-13-23-55(45)69-61)42-27-31-57-47(33-42)46-32-41(26-30-56(46)67-57)39-24-28-52-48(34-39)60-58(44-20-10-12-22-54(44)68-60)65(52)43-18-8-3-9-19-43/h1-36,59,61H
InChIKeyKOVJBKWWLOCEIZ-UHFFFAOYSA-N
MW935.22 g/mol
LogP17.86
Rot. Bonds6

About 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

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 (PubChem CID 121287789) has the molecular formula C62H38N4S3 and a molecular weight of 935.22 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID121287789
Molecular FormulaC62H38N4S3
Molecular Weight935.22 g/mol
Exact Mass934.23
IUPAC Name3-[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
SMILESc1ccc(-c2cc(-c3ccccc3)nc(N3c4ccc(-c5ccc6sc7ccc(-c8ccc9c(c8)c8sc%10ccccc%10c8n9-c8ccccc8)cc7c6c5)cc4C4Sc5ccccc5C43)n2)cc1
InChIInChI=1S/C62H38N4S3/c1-4-14-37(15-5-1)50-36-51(38-16-6-2-7-17-38)64-62(63-50)66-53-29-25-40(35-49(53)61-59(66)45-21-11-13-23-55(45)69-61)42-27-31-57-47(33-42)46-32-41(26-30-56(46)67-57)39-24-28-52-48(34-39)60-58(44-20-10-12-22-54(44)68-60)65(52)43-18-8-3-9-19-43/h1-36,59,61H
InChIKeyKOVJBKWWLOCEIZ-UHFFFAOYSA-N
XLogP17.86
TPSA33.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.22
LogP ≤ 517.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 90296100
N,N-diphenyl-8-(10-phenyl-[1]benzothiolo[3,2-b]indol-3-yl)dibenzothiophen-2-amine
CID 144585459
8-[8-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]dibenzothiophen-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 118503299
7-(4-dibenzothiophen-2-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828540
10-phenyl-3-[4-(10-phenylanthracen-9-yl)naphthalen-1-yl]-[1]benzothiolo[3,2-b]indole
CID 166871505
3-[8-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-2-yl]-9-phenylcarbazole;methane
CID 161295747
11-(4,6-diphenylpyrimidin-2-yl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 155790822
3-[6-[5-(4,6-diphenylpyrimidin-2-yl)-11-phenylindolo[3,2-b]carbazol-2-yl]-9-(1,3,5-triazin-2-yl)carbazol-3-yl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 118503313
8-[9-(4,6-diphenylpyrimidin-2-yl)carbazol-2-yl]-11-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 67700869
12-(4,6-diphenylpyrimidin-2-yl)-8-phenyl-16-thia-4,8-diazatetracyclo[7.7.0.02,7.010,15]hexadeca-1(9),2(7),3,5,10(15),11,13-heptaene
CID 90296170
4-phenyl-N-[4-(10-phenyl-[1]benzothiolo[3,2-b]indol-3-yl)phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 144585485
11-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 155790918

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc(-c3ccccc3)nc(N3c4ccc(-c5ccc6sc7ccc(-c8ccc9c(c8)c8sc%10ccccc%10c8n9-c8ccccc8)cc7c6c5)cc4C4Sc5ccccc5C43)n2)cc1.
What is the InChIKey of 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?
The InChIKey is KOVJBKWWLOCEIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H38N4S3/c1-4-14-37(15-5-1)50-36-51(38-16-6-2-7-17-38)64-62(63-50)66-53-29-25-40(35-49(53)61-59(66)45-21-11-13-23-55(45)69-61)42-27-31-57-47(33-42)46-32-41(26-30-56(46)67-57)39-24-28-52-48(34-39)60-58(44-20-10-12-22-54(44)68-60)65(52)43-18-8-3-9-19-43/h1-36,59,61H.
What are the key properties of 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?
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 has a molecular weight of 935.22 g/mol, XLogP of 17.86, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121287789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).