2-[6-[3-([1]benzoselenolo[2,3-c]pyridin-3-yl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol

C40H34N2OSe — CID 176796221

IUPAC2-[6-[3-([1]benzoselenolo[2,3-c]pyridin-3-yl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol
SMILESCC(C)c1cccc(C(C)C)c1-c1cc(-c2cccc(-c3cc4c(cn3)[se]c3ccccc34)c2)nc(-c2ccccc2O)c1
InChIInChI=1S/C40H34N2OSe/c1-24(2)29-15-10-16-30(25(3)4)40(29)28-20-35(42-36(21-28)32-14-5-7-17-37(32)43)27-12-9-11-26(19-27)34-22-33-31-13-6-8-18-38(31)44-39(33)23-41-34/h5-25,43H,1-4H3
InChIKeyHINLMCTWKPVXRY-UHFFFAOYSA-N
MW637.69 g/mol
LogP10.46
Rot. Bonds6

About 2-[6-[3-([1]benzoselenolo[2,3-c]pyridin-3-yl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol

2-[6-[3-([1]benzoselenolo[2,3-c]pyridin-3-yl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol (PubChem CID 176796221) has the molecular formula C40H34N2OSe and a molecular weight of 637.69 g/mol. Its IUPAC name is 2-[6-[3-([1]benzoselenolo[2,3-c]pyridin-3-yl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol.

Molecular Properties

Compound Name2-[6-[3-([1]benzoselenolo[2,3-c]pyridin-3-yl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol
PubChem CID176796221
Molecular FormulaC40H34N2OSe
Molecular Weight637.69 g/mol
Exact Mass638.18
IUPAC Name2-[6-[3-([1]benzoselenolo[2,3-c]pyridin-3-yl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol
SMILESCC(C)c1cccc(C(C)C)c1-c1cc(-c2cccc(-c3cc4c(cn3)[se]c3ccccc34)c2)nc(-c2ccccc2O)c1
InChIInChI=1S/C40H34N2OSe/c1-24(2)29-15-10-16-30(25(3)4)40(29)28-20-35(42-36(21-28)32-14-5-7-17-37(32)43)27-12-9-11-26(19-27)34-22-33-31-13-6-8-18-38(31)44-39(33)23-41-34/h5-25,43H,1-4H3
InChIKeyHINLMCTWKPVXRY-UHFFFAOYSA-N
XLogP10.46
TPSA46.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.69
LogP ≤ 510.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[6-[3-[4-[4-carbazol-9-yl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenyl]-4-(3,5-ditert-butylphenyl)-2-pyridinyl]phenol
CID 159163151
2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-methylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol
CID 171420114
2-[1-[2,6-di(propan-2-yl)phenyl]-4-[3-(7-propan-2-ylisoquinolin-3-yl)phenyl]benzimidazol-2-yl]phenol
CID 171420122
2-[4-(3,5-ditert-butylphenyl)-6-[3-(4-methyl-2-pyridinyl)phenyl]-2-pyridinyl]phenol
CID 167332357
2-[4-[2,6-di(propan-2-yl)phenyl]-6-[2-(6-spiro[1,3-dihydroindene-2,13'-8-oxa-4,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(9),2,4,6,10,15-hexaene]-5'-yl-2-pyridinyl)propan-2-yl]-2-pyridinyl]phenol
CID 177290520
5-(10-naphthalen-2-ylanthracen-9-yl)-2-[3-[5-(10-naphthalen-2-ylanthracen-9-yl)-2-pyridinyl]phenyl]pyridine
CID 174903865
2-[6-(3-hydroxyphenyl)-4-pyridin-2-yl-2-pyridinyl]phenol
CID 137091036
2-[6-[3-[4-(4-dibenzofuran-4-ylphenyl)-6-methyl-2-pyridinyl]phenyl]-4-phenyl-2-pyridinyl]phenol
CID 170524324
2-[6-[3-[4-(3-dibenzothiophen-3-yl-1-methylindol-2-yl)-6-methyl-2-pyridinyl]phenyl]-4-phenyl-2-pyridinyl]phenol
CID 170524304
1-propan-2-yl-6-(8-propan-2-ylisoquinolin-3-yl)isoquinoline
CID 129049108
iridium;2-[3-[4-phenyl-2,6-di(propan-2-yl)phenyl]-5-pyridin-2-ylbenzene-6-id-1-yl]pyridine;2-[6-phenyl-4-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol
CID 171438625
2,4,6-tris[2-(6-phenyl-3-pyridinyl)phenyl]pyridine
CID 134191347

Frequently Asked Questions

What is the IUPAC name of 2-[6-[3-([1]benzoselenolo[2,3-c]pyridin-3-yl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol?
The IUPAC name of 2-[6-[3-([1]benzoselenolo[2,3-c]pyridin-3-yl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol (CID 176796221) is 2-[6-[3-([1]benzoselenolo[2,3-c]pyridin-3-yl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol.
What is the SMILES notation for 2-[6-[3-([1]benzoselenolo[2,3-c]pyridin-3-yl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol?
The canonical SMILES for 2-[6-[3-([1]benzoselenolo[2,3-c]pyridin-3-yl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol is CC(C)c1cccc(C(C)C)c1-c1cc(-c2cccc(-c3cc4c(cn3)[se]c3ccccc34)c2)nc(-c2ccccc2O)c1.
What is the InChIKey of 2-[6-[3-([1]benzoselenolo[2,3-c]pyridin-3-yl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol?
The InChIKey is HINLMCTWKPVXRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H34N2OSe/c1-24(2)29-15-10-16-30(25(3)4)40(29)28-20-35(42-36(21-28)32-14-5-7-17-37(32)43)27-12-9-11-26(19-27)34-22-33-31-13-6-8-18-38(31)44-39(33)23-41-34/h5-25,43H,1-4H3.
What are the key properties of 2-[6-[3-([1]benzoselenolo[2,3-c]pyridin-3-yl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol?
2-[6-[3-([1]benzoselenolo[2,3-c]pyridin-3-yl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol has a molecular weight of 637.69 g/mol, XLogP of 10.46, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[3-([1]benzoselenolo[2,3-c]pyridin-3-yl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-2-pyridinyl]phenol is sourced from PubChem (CID 176796221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).