12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole

C114H69N9S3 — CID 160586357

IUPAC12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)cc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)c3)n2)cc1
InChIInChI=1S/C58H34N4S2.C56H35N5S/c1-3-15-35(16-4-1)46-34-47(36-17-5-2-6-18-36)60-58(59-46)37-31-38(61-48-23-11-7-19-40(48)42-27-29-52-54(56(42)61)44-21-9-13-25-50(44)63-52)33-39(32-37)62-49-24-12-8-20-41(49)43-28-30-53-55(57(43)62)45-22-10-14-26-51(45)64-53;1-5-17-36(18-6-1)46-34-47(37-19-7-2-8-20-37)58-55(57-46)40-31-41(56-59-48(38-21-9-3-10-22-38)35-49(60-56)39-23-11-4-12-24-39)33-42(32-40)61-50-27-15-13-25-43(50)44-29-30-52-53(54(44)61)45-26-14-16-28-51(45)62-52/h1-34H;1-35H
InChIKeyRCLCSUUWUJZEAN-UHFFFAOYSA-N
MW1661.07 g/mol
LogP31.14
Rot. Bonds12

About 12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole

12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole (PubChem CID 160586357) has the molecular formula C114H69N9S3 and a molecular weight of 1661.07 g/mol. Its IUPAC name is 12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole.

Molecular Properties

Compound Name12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
PubChem CID160586357
Molecular FormulaC114H69N9S3
Molecular Weight1661.07 g/mol
Exact Mass1659.48
IUPAC Name12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)cc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)c3)n2)cc1
InChIInChI=1S/C58H34N4S2.C56H35N5S/c1-3-15-35(16-4-1)46-34-47(36-17-5-2-6-18-36)60-58(59-46)37-31-38(61-48-23-11-7-19-40(48)42-27-29-52-54(56(42)61)44-21-9-13-25-50(44)63-52)33-39(32-37)62-49-24-12-8-20-41(49)43-28-30-53-55(57(43)62)45-22-10-14-26-51(45)64-53;1-5-17-36(18-6-1)46-34-47(37-19-7-2-8-20-37)58-55(57-46)40-31-41(56-59-48(38-21-9-3-10-22-38)35-49(60-56)39-23-11-4-12-24-39)33-42(32-40)61-50-27-15-13-25-43(50)44-29-30-52-53(54(44)61)45-26-14-16-28-51(45)62-52/h1-34H;1-35H
InChIKeyRCLCSUUWUJZEAN-UHFFFAOYSA-N
XLogP31.14
TPSA92.13 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms126
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001661.07
LogP ≤ 531.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze 12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole with MolForge

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Related Compounds

12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-(4-phenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 147976679
12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 126630823
12-[3-phenyl-5-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 154946600
12-[3-[4-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-6-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-2-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3-[6-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]-2-[4-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3-[2,6-bis[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 158286176
12-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 164960183
12-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-methyl-[1]benzothiolo[3,2-a]carbazole
CID 121287146
11-dibenzothiophen-2-yl-12-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]indolo[2,3-a]carbazole
CID 121385334
12-[4-(3,5-diphenylphenyl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 118503100
11-[3-([1]benzothiolo[3,2-b]carbazol-11-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole;11-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 161105091
12-[3-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167192716
12-[4-[4-[3,5-di(carbazol-9-yl)phenyl]phenyl]phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 167193191
12-[3-(2-phenyl-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole
CID 130334120

Frequently Asked Questions

What is the IUPAC name of 12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The IUPAC name of 12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole (CID 160586357) is 12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole.
What is the SMILES notation for 12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The canonical SMILES for 12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole is c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)cc(-n4c5ccccc5c5ccc6sc7ccccc7c6c54)c3)n2)cc1.
What is the InChIKey of 12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
The InChIKey is RCLCSUUWUJZEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N4S2.C56H35N5S/c1-3-15-35(16-4-1)46-34-47(36-17-5-2-6-18-36)60-58(59-46)37-31-38(61-48-23-11-7-19-40(48)42-27-29-52-54(56(42)61)44-21-9-13-25-50(44)63-52)33-39(32-37)62-49-24-12-8-20-41(49)43-28-30-53-55(57(43)62)45-22-10-14-26-51(45)64-53;1-5-17-36(18-6-1)46-34-47(37-19-7-2-8-20-37)58-55(57-46)40-31-41(56-59-48(38-21-9-3-10-22-38)35-49(60-56)39-23-11-4-12-24-39)33-42(32-40)61-50-27-15-13-25-43(50)44-29-30-52-53(54(44)61)45-26-14-16-28-51(45)62-52/h1-34H;1-35H.
What are the key properties of 12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole?
12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole has a molecular weight of 1661.07 g/mol, XLogP of 31.14, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[3-([1]benzothiolo[3,2-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-a]carbazole is sourced from PubChem (CID 160586357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).