2-[3,6-diphenyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol

C40H27N3OS — CID 154589822

IUPAC2-[3,6-diphenyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol
SMILESOc1ccccc1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)c(-c3cccc(Sc4ccccn4)c3)nc21
InChIInChI=1S/C40H27N3OS/c44-37-19-8-7-18-36(37)43-35-22-21-29(27-12-3-1-4-13-27)25-33(35)34-26-32(28-14-5-2-6-15-28)39(42-40(34)43)30-16-11-17-31(24-30)45-38-20-9-10-23-41-38/h1-26,44H
InChIKeyZNMBRCAKOIATLH-UHFFFAOYSA-N
MW597.74 g/mol
LogP10.43
Rot. Bonds6

About 2-[3,6-diphenyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol

2-[3,6-diphenyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol (PubChem CID 154589822) has the molecular formula C40H27N3OS and a molecular weight of 597.74 g/mol. Its IUPAC name is 2-[3,6-diphenyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol.

Molecular Properties

Compound Name2-[3,6-diphenyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol
PubChem CID154589822
Molecular FormulaC40H27N3OS
Molecular Weight597.74 g/mol
Exact Mass597.19
IUPAC Name2-[3,6-diphenyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol
SMILESOc1ccccc1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)c(-c3cccc(Sc4ccccn4)c3)nc21
InChIInChI=1S/C40H27N3OS/c44-37-19-8-7-18-36(37)43-35-22-21-29(27-12-3-1-4-13-27)25-33(35)34-26-32(28-14-5-2-6-15-28)39(42-40(34)43)30-16-11-17-31(24-30)45-38-20-9-10-23-41-38/h1-26,44H
InChIKeyZNMBRCAKOIATLH-UHFFFAOYSA-N
XLogP10.43
TPSA50.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.74
LogP ≤ 510.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3,6-ditert-butyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol
CID 154590193
2-[3,6-ditert-butyl-2-[3-tert-butyl-5-[dimethyl-(4-phenyl-2-pyridinyl)silyl]phenyl]pyrido[2,3-b]indol-9-yl]phenol
CID 154589860
9-phenyl-3-[2-(9-phenylcarbazol-3-yl)-4-(3-pyridin-2-ylphenyl)quinolin-6-yl]carbazole;9-phenyl-3-[2-(9-phenylcarbazol-3-yl)-4-(4-pyridin-4-ylphenyl)quinolin-6-yl]carbazole
CID 158830021
3-[9-(4-phenylphenyl)carbazol-3-yl]-9-quinolin-8-ylcarbazole
CID 164797310
9-phenyl-2-pyridin-2-yl-6-[3-[2-(3-pyridin-2-ylphenyl)phenyl]phenyl]carbazole
CID 140814524
2-[4-(2,6-dimethyl-4-pyridinyl)-6-[3-(2,6-dimethyl-4-pyridinyl)-5-pyridin-2-ylsulfanylphenyl]-2-pyridinyl]phenol
CID 153304036
6-(4-phenylphenyl)-2-[6-(4-phenylphenyl)-9-(3-pyridin-2-ylphenyl)carbazol-2-yl]-1,3-benzothiazole
CID 153285293
2-[2-(3-phenyl-5-pyridin-2-yloxyphenyl)pyrido[2,3-b]indol-9-yl]phenol
CID 154589986
2-[6-(4-phenylphenyl)-9-(3-pyridin-2-ylphenyl)carbazol-2-yl]-1,3-benzothiazole
CID 153285040
9-[2-[5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-(3-phenylcarbazol-9-yl)phenyl]-3-pyridin-2-ylphenyl]-3-phenylcarbazole
CID 138663031
9-[2,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,6-dipyridin-2-ylcarbazole
CID 167168656
3-[9-(2-phenylphenyl)carbazol-3-yl]-9-[2-[4-[4-[3-[3-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 154590713

Frequently Asked Questions

What is the IUPAC name of 2-[3,6-diphenyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol?
The IUPAC name of 2-[3,6-diphenyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol (CID 154589822) is 2-[3,6-diphenyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol.
What is the SMILES notation for 2-[3,6-diphenyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol?
The canonical SMILES for 2-[3,6-diphenyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol is Oc1ccccc1-n1c2ccc(-c3ccccc3)cc2c2cc(-c3ccccc3)c(-c3cccc(Sc4ccccn4)c3)nc21.
What is the InChIKey of 2-[3,6-diphenyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol?
The InChIKey is ZNMBRCAKOIATLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N3OS/c44-37-19-8-7-18-36(37)43-35-22-21-29(27-12-3-1-4-13-27)25-33(35)34-26-32(28-14-5-2-6-15-28)39(42-40(34)43)30-16-11-17-31(24-30)45-38-20-9-10-23-41-38/h1-26,44H.
What are the key properties of 2-[3,6-diphenyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol?
2-[3,6-diphenyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol has a molecular weight of 597.74 g/mol, XLogP of 10.43, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,6-diphenyl-2-(3-pyridin-2-ylsulfanylphenyl)pyrido[2,3-b]indol-9-yl]phenol is sourced from PubChem (CID 154589822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).