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

C42H27N3S — CID 90296120

IUPAC6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4sc4c6ccccc6n(-c6ccccc6)c54)cc3)n2)cc1
InChIInChI=1S/C42H27N3S/c1-4-13-29(14-5-1)36-27-37(30-15-6-2-7-16-30)44-42(43-36)31-25-23-28(24-26-31)33-20-12-21-35-39-41(46-40(33)35)34-19-10-11-22-38(34)45(39)32-17-8-3-9-18-32/h1-27H
InChIKeyZIGPKXYGXCBIIK-UHFFFAOYSA-N
MW605.77 g/mol
LogP11.46
Rot. Bonds5

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

6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole (PubChem CID 90296120) has the molecular formula C42H27N3S and a molecular weight of 605.77 g/mol. Its IUPAC name is 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole.

Molecular Properties

Compound Name6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole
PubChem CID90296120
Molecular FormulaC42H27N3S
Molecular Weight605.77 g/mol
Exact Mass605.19
IUPAC Name6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4sc4c6ccccc6n(-c6ccccc6)c54)cc3)n2)cc1
InChIInChI=1S/C42H27N3S/c1-4-13-29(14-5-1)36-27-37(30-15-6-2-7-16-30)44-42(43-36)31-25-23-28(24-26-31)33-20-12-21-35-39-41(46-40(33)35)34-19-10-11-22-38(34)45(39)32-17-8-3-9-18-32/h1-27H
InChIKeyZIGPKXYGXCBIIK-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

10-(3,5-diphenylphenyl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)-[1]benzothiolo[3,2-b]indole
CID 90296146
10-[4-(3,4-diphenylphenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 153459461
1-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-[4-(9-phenylcarbazol-1-yl)phenyl]carbazole
CID 118149455
10-phenyl-6-[4-(7-phenyldibenzofuran-3-yl)phenyl]-[1]benzothiolo[3,2-b]indole
CID 164828402
7-(4,6-diphenylpyrimidin-2-yl)-10-(4-phenylphenyl)-[1]benzothiolo[3,2-b]indole
CID 90296158
10-(4,6-diphenyl-1,3,5-triazin-2-yl)-3,12-diphenyl-[1]benzothiolo[2,3-a]carbazole
CID 163588004
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;12-[4-[4,6-bis(2-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-18-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;12-phenyl-18-[4-[4-(2-phenylphenyl)-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 163956308
10-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(3-phenylphenyl)phenyl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 147668438
10-[9-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-3-yl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole;10-[9-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]carbazol-3-yl]-12-phenyl-[1]benzothiolo[2,3-a]carbazole
CID 161495487
9-[4-[4-phenyl-6-(6-phenyldibenzothiophen-4-yl)-1,3,5-triazin-2-yl]phenyl]carbazole
CID 169307270
4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-9-[4-(9-phenylcarbazol-4-yl)phenyl]carbazole
CID 121306271
1-[4-[3-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]carbazol-9-yl]phenyl]-9-phenylcarbazole
CID 118149305

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole?
The IUPAC name of 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole (CID 90296120) is 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole.
What is the SMILES notation for 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole?
The canonical SMILES for 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole is c1ccc(-c2cc(-c3ccccc3)nc(-c3ccc(-c4cccc5c4sc4c6ccccc6n(-c6ccccc6)c54)cc3)n2)cc1.
What is the InChIKey of 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole?
The InChIKey is ZIGPKXYGXCBIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3S/c1-4-13-29(14-5-1)36-27-37(30-15-6-2-7-16-30)44-42(43-36)31-25-23-28(24-26-31)33-20-12-21-35-39-41(46-40(33)35)34-19-10-11-22-38(34)45(39)32-17-8-3-9-18-32/h1-27H.
What are the key properties of 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole?
6-[4-(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 6-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-10-phenyl-[1]benzothiolo[3,2-b]indole is sourced from PubChem (CID 90296120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).