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

C42H27N3S — CID 90296106

IUPAC1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc5c6sc7ccccc7c6n(-c6ccccc6)c45)c3)n2)cc1
InChIInChI=1S/C42H27N3S/c1-4-14-28(15-5-1)36-27-37(29-16-6-2-7-17-29)44-42(43-36)31-19-12-18-30(26-31)33-23-13-24-35-39(33)45(32-20-8-3-9-21-32)40-34-22-10-11-25-38(34)46-41(35)40/h1-27H
InChIKeyAYDROGOWHPJVAN-UHFFFAOYSA-N
MW605.77 g/mol
LogP11.46
Rot. Bonds5

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

1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole (PubChem CID 90296106) has the molecular formula C42H27N3S and a molecular weight of 605.77 g/mol. Its IUPAC name is 1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole.

Molecular Properties

Compound Name1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole
PubChem CID90296106
Molecular FormulaC42H27N3S
Molecular Weight605.77 g/mol
Exact Mass605.19
IUPAC Name1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc5c6sc7ccccc7c6n(-c6ccccc6)c45)c3)n2)cc1
InChIInChI=1S/C42H27N3S/c1-4-14-28(15-5-1)36-27-37(29-16-6-2-7-17-29)44-42(43-36)31-19-12-18-30(26-31)33-23-13-24-35-39(33)45(32-20-8-3-9-21-32)40-34-22-10-11-25-38(34)46-41(35)40/h1-27H
InChIKeyAYDROGOWHPJVAN-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
10-(3,5-diphenylphenyl)-1-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole
CID 90296138
2-[3-[6-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-1-yl]phenyl]-4,6-diphenylpyrimidine
CID 155328892
6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole
CID 90296120
9-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]dibenzothiophen-2-yl]carbazole
CID 121289872
11-[2,6-bis(3-phenylphenyl)pyrimidin-4-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 155790816
1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[4-(9-phenylcarbazol-1-yl)phenyl]carbazole
CID 118149455
7-(4,6-diphenylpyrimidin-2-yl)-10-(4-phenylphenyl)-[1]benzothiolo[3,2-b]indole
CID 90296158
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
4-[3-dibenzothiophen-4-yl-5-(3-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171585763
1,8-bis[3-[4-(3,5-diphenylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenylcarbazole
CID 139311961
4-[3-dibenzothiophen-4-yl-5-(2-dibenzothiophen-4-ylphenyl)phenyl]-2,6-diphenylpyrimidine
CID 171582895

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole?
The IUPAC name of 1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole (CID 90296106) is 1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole.
What is the SMILES notation for 1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole?
The canonical SMILES for 1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-c4cccc5c6sc7ccccc7c6n(-c6ccccc6)c45)c3)n2)cc1.
What is the InChIKey of 1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole?
The InChIKey is AYDROGOWHPJVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3S/c1-4-14-28(15-5-1)36-27-37(29-16-6-2-7-17-29)44-42(43-36)31-19-12-18-30(26-31)33-23-13-24-35-39(33)45(32-20-8-3-9-21-32)40-34-22-10-11-25-38(34)46-41(35)40/h1-27H.
What are the key properties of 1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole?
1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[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 1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole is sourced from PubChem (CID 90296106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).