7-(4,6-diphenylpyrimidin-2-yl)-10-(4-phenylphenyl)-[1]benzothiolo[3,2-b]indole

C42H27N3S — CID 90296158

IUPAC7-(4,6-diphenylpyrimidin-2-yl)-10-(4-phenylphenyl)-[1]benzothiolo[3,2-b]indole
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4sc5cc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)ccc5c43)cc2)cc1
InChIInChI=1S/C42H27N3S/c1-4-12-28(13-5-1)29-20-23-33(24-21-29)45-38-19-11-10-18-34(38)41-40(45)35-25-22-32(26-39(35)46-41)42-43-36(30-14-6-2-7-15-30)27-37(44-42)31-16-8-3-9-17-31/h1-27H
InChIKeyPRRUAYZUXYUMLM-UHFFFAOYSA-N
MW605.77 g/mol
LogP11.46
Rot. Bonds5

About 7-(4,6-diphenylpyrimidin-2-yl)-10-(4-phenylphenyl)-[1]benzothiolo[3,2-b]indole

7-(4,6-diphenylpyrimidin-2-yl)-10-(4-phenylphenyl)-[1]benzothiolo[3,2-b]indole (PubChem CID 90296158) has the molecular formula C42H27N3S and a molecular weight of 605.77 g/mol. Its IUPAC name is 7-(4,6-diphenylpyrimidin-2-yl)-10-(4-phenylphenyl)-[1]benzothiolo[3,2-b]indole.

Molecular Properties

Compound Name7-(4,6-diphenylpyrimidin-2-yl)-10-(4-phenylphenyl)-[1]benzothiolo[3,2-b]indole
PubChem CID90296158
Molecular FormulaC42H27N3S
Molecular Weight605.77 g/mol
Exact Mass605.19
IUPAC Name7-(4,6-diphenylpyrimidin-2-yl)-10-(4-phenylphenyl)-[1]benzothiolo[3,2-b]indole
SMILESc1ccc(-c2ccc(-n3c4ccccc4c4sc5cc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)ccc5c43)cc2)cc1
InChIInChI=1S/C42H27N3S/c1-4-12-28(13-5-1)29-20-23-33(24-21-29)45-38-19-11-10-18-34(38)41-40(45)35-25-22-32(26-39(35)46-41)42-43-36(30-14-6-2-7-15-30)27-37(44-42)31-16-8-3-9-17-31/h1-27H
InChIKeyPRRUAYZUXYUMLM-UHFFFAOYSA-N
XLogP11.46
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.77
LogP ≤ 511.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
12-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)-5-(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole;12-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 159887916
3-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 90296100
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 90296120
9-carbazol-9-yl-2-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 163428513
12-[4-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701882
12-(4-phenylphenyl)-18-[4-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701777
3-[7-(4,6-diphenylpyrimidin-2-yl)dibenzothiophen-3-yl]-9-phenylcarbazole
CID 70660998
12-[3-[4,6-di(dibenzothiophen-3-yl)-1,3,5-triazin-2-yl]-5-phenylphenyl]-[1]benzothiolo[2,3-a]carbazole
CID 154946566
12-[3-[4,6-bis(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-(4-phenylphenyl)-15-thia-12,18-diazaheptacyclo[14.11.0.02,14.05,13.06,11.017,25.019,24]heptacosa-1(16),2(14),3,5(13),6,8,10,17(25),19,21,23,26-dodecaene
CID 162701847
7-(4-dibenzothiophen-2-ylphenyl)-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 164828540
9-[4-[4-[6-phenyl-2-(3-phenylphenyl)pyrimidin-4-yl]phenyl]phenyl]carbazole
CID 130359579

Frequently Asked Questions

What is the IUPAC name of 7-(4,6-diphenylpyrimidin-2-yl)-10-(4-phenylphenyl)-[1]benzothiolo[3,2-b]indole?
The IUPAC name of 7-(4,6-diphenylpyrimidin-2-yl)-10-(4-phenylphenyl)-[1]benzothiolo[3,2-b]indole (CID 90296158) is 7-(4,6-diphenylpyrimidin-2-yl)-10-(4-phenylphenyl)-[1]benzothiolo[3,2-b]indole.
What is the SMILES notation for 7-(4,6-diphenylpyrimidin-2-yl)-10-(4-phenylphenyl)-[1]benzothiolo[3,2-b]indole?
The canonical SMILES for 7-(4,6-diphenylpyrimidin-2-yl)-10-(4-phenylphenyl)-[1]benzothiolo[3,2-b]indole is c1ccc(-c2ccc(-n3c4ccccc4c4sc5cc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)ccc5c43)cc2)cc1.
What is the InChIKey of 7-(4,6-diphenylpyrimidin-2-yl)-10-(4-phenylphenyl)-[1]benzothiolo[3,2-b]indole?
The InChIKey is PRRUAYZUXYUMLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3S/c1-4-12-28(13-5-1)29-20-23-33(24-21-29)45-38-19-11-10-18-34(38)41-40(45)35-25-22-32(26-39(35)46-41)42-43-36(30-14-6-2-7-15-30)27-37(44-42)31-16-8-3-9-17-31/h1-27H.
What are the key properties of 7-(4,6-diphenylpyrimidin-2-yl)-10-(4-phenylphenyl)-[1]benzothiolo[3,2-b]indole?
7-(4,6-diphenylpyrimidin-2-yl)-10-(4-phenylphenyl)-[1]benzothiolo[3,2-b]indole has a molecular weight of 605.77 g/mol, XLogP of 11.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4,6-diphenylpyrimidin-2-yl)-10-(4-phenylphenyl)-[1]benzothiolo[3,2-b]indole is sourced from PubChem (CID 90296158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).