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

C114H69N9S3 — CID 161105091

IUPAC11-[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
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)cc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)c3)n2)cc1
InChIInChI=1S/C58H34N4S2.C56H35N5S/c1-3-15-35(16-4-1)48-34-49(36-17-5-2-6-18-36)60-58(59-48)37-27-38(61-50-23-11-7-19-40(50)44-32-56-46(30-52(44)61)42-21-9-13-25-54(42)63-56)29-39(28-37)62-51-24-12-8-20-41(51)45-33-57-47(31-53(45)62)43-22-10-14-26-55(43)64-57;1-5-17-36(18-6-1)47-34-48(37-19-7-2-8-20-37)58-55(57-47)40-29-41(56-59-49(38-21-9-3-10-22-38)35-50(60-56)39-23-11-4-12-24-39)31-42(30-40)61-51-27-15-13-25-43(51)45-33-54-46(32-52(45)61)44-26-14-16-28-53(44)62-54/h1-34H;1-35H
InChIKeyUIYIANZYCDLGAS-UHFFFAOYSA-N
MW1661.07 g/mol
LogP31.14
Rot. Bonds12

About 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

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 (PubChem CID 161105091) has the molecular formula C114H69N9S3 and a molecular weight of 1661.07 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-[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
PubChem CID161105091
Molecular FormulaC114H69N9S3
Molecular Weight1661.07 g/mol
Exact Mass1659.48
IUPAC Name11-[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
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)cc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)c3)n2)cc1
InChIInChI=1S/C58H34N4S2.C56H35N5S/c1-3-15-35(16-4-1)48-34-49(36-17-5-2-6-18-36)60-58(59-48)37-27-38(61-50-23-11-7-19-40(50)44-32-56-46(30-52(44)61)42-21-9-13-25-54(42)63-56)29-39(28-37)62-51-24-12-8-20-41(51)45-33-57-47(31-53(45)62)43-22-10-14-26-55(43)64-57;1-5-17-36(18-6-1)47-34-48(37-19-7-2-8-20-37)58-55(57-47)40-29-41(56-59-49(38-21-9-3-10-22-38)35-50(60-56)39-23-11-4-12-24-39)31-42(30-40)61-51-27-15-13-25-43(51)45-33-54-46(32-52(45)61)44-26-14-16-28-53(44)62-54/h1-34H;1-35H
InChIKeyUIYIANZYCDLGAS-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 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 with MolForge

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Related Compounds

7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]-[1]benzothiolo[2,3-b]carbazole
CID 154946577
11-[4-(2,6-diphenyl-4-pyridinyl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 118502936
11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-8-phenyl-[1]benzothiolo[3,2-b]carbazole
CID 171053255
16-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-10-thia-16-azahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1(24),2,4,6,8,11,13,15(23),17,19,21-undecaene
CID 122466104
7-[4-[2,6-bis[4-([1]benzothiolo[2,3-b]carbazol-7-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzothiolo[2,3-b]carbazole
CID 144919691
11-[4-(3-carbazol-9-yl-5-phenylphenyl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 167193260
11-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-[1]benzothiolo[3,2-b]carbazole;11-[9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-[1]benzothiolo[3,2-b]carbazole
CID 157341243
5-(4,6-diphenylpyrimidin-2-yl)-25-phenyl-15-thia-5,25-diazaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(27),2,4(12),6,8,10,13,16,18(26),19,21,23-dodecaene
CID 118301344
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]carbazole
CID 67472142
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
11-[4-(2,6-diphenylpyrimidin-4-yl)-2-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[3,2-b]carbazole
CID 149371040
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)c3)n2)cc1.c1ccc(-c2cc(-c3ccccc3)nc(-c3cc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)cc(-n4c5ccccc5c5cc6sc7ccccc7c6cc54)c3)n2)cc1.
What is the InChIKey of 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?
The InChIKey is UIYIANZYCDLGAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N4S2.C56H35N5S/c1-3-15-35(16-4-1)48-34-49(36-17-5-2-6-18-36)60-58(59-48)37-27-38(61-50-23-11-7-19-40(50)44-32-56-46(30-52(44)61)42-21-9-13-25-54(42)63-56)29-39(28-37)62-51-24-12-8-20-41(51)45-33-57-47(31-53(45)62)43-22-10-14-26-55(43)64-57;1-5-17-36(18-6-1)47-34-48(37-19-7-2-8-20-37)58-55(57-47)40-29-41(56-59-49(38-21-9-3-10-22-38)35-50(60-56)39-23-11-4-12-24-39)31-42(30-40)61-51-27-15-13-25-43(51)45-33-54-46(32-52(45)61)44-26-14-16-28-53(44)62-54/h1-34H;1-35H.
What are the key properties of 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?
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 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 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 is sourced from PubChem (CID 161105091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).