6-[3,3-bis(4-piperidin-1-ylphenyl)benzo[f]chromen-8-yl]-2,3-dihydrothiochromen-4-one

C44H42N2O2S — CID 170414410

IUPAC6-[3,3-bis(4-piperidin-1-ylphenyl)benzo[f]chromen-8-yl]-2,3-dihydrothiochromen-4-one
SMILESO=C1CCSc2ccc(-c3ccc4c5c(ccc4c3)OC(c3ccc(N4CCCCC4)cc3)(c3ccc(N4CCCCC4)cc3)C=C5)cc21
InChIInChI=1S/C44H42N2O2S/c47-41-22-28-49-43-20-9-32(30-40(41)43)31-7-18-38-33(29-31)8-19-42-39(38)21-23-44(48-42,34-10-14-36(15-11-34)45-24-3-1-4-25-45)35-12-16-37(17-13-35)46-26-5-2-6-27-46/h7-21,23,29-30H,1-6,22,24-28H2
InChIKeyXLHGYNILWCZEEA-UHFFFAOYSA-N
MW662.90 g/mol
LogP10.52
Rot. Bonds5

About 6-[3,3-bis(4-piperidin-1-ylphenyl)benzo[f]chromen-8-yl]-2,3-dihydrothiochromen-4-one

6-[3,3-bis(4-piperidin-1-ylphenyl)benzo[f]chromen-8-yl]-2,3-dihydrothiochromen-4-one (PubChem CID 170414410) has the molecular formula C44H42N2O2S and a molecular weight of 662.90 g/mol. Its IUPAC name is 6-[3,3-bis(4-piperidin-1-ylphenyl)benzo[f]chromen-8-yl]-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name6-[3,3-bis(4-piperidin-1-ylphenyl)benzo[f]chromen-8-yl]-2,3-dihydrothiochromen-4-one
PubChem CID170414410
Molecular FormulaC44H42N2O2S
Molecular Weight662.90 g/mol
Exact Mass662.30
IUPAC Name6-[3,3-bis(4-piperidin-1-ylphenyl)benzo[f]chromen-8-yl]-2,3-dihydrothiochromen-4-one
SMILESO=C1CCSc2ccc(-c3ccc4c5c(ccc4c3)OC(c3ccc(N4CCCCC4)cc3)(c3ccc(N4CCCCC4)cc3)C=C5)cc21
InChIInChI=1S/C44H42N2O2S/c47-41-22-28-49-43-20-9-32(30-40(41)43)31-7-18-38-33(29-31)8-19-42-39(38)21-23-44(48-42,34-10-14-36(15-11-34)45-24-3-1-4-25-45)35-12-16-37(17-13-35)46-26-5-2-6-27-46/h7-21,23,29-30H,1-6,22,24-28H2
InChIKeyXLHGYNILWCZEEA-UHFFFAOYSA-N
XLogP10.52
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500662.90
LogP ≤ 510.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[3,3-bis(4-piperidin-1-ylphenyl)benzo[f]chromen-8-yl]-2,3-dihydrothiochromen-4-one?
The IUPAC name of 6-[3,3-bis(4-piperidin-1-ylphenyl)benzo[f]chromen-8-yl]-2,3-dihydrothiochromen-4-one (CID 170414410) is 6-[3,3-bis(4-piperidin-1-ylphenyl)benzo[f]chromen-8-yl]-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for 6-[3,3-bis(4-piperidin-1-ylphenyl)benzo[f]chromen-8-yl]-2,3-dihydrothiochromen-4-one?
The canonical SMILES for 6-[3,3-bis(4-piperidin-1-ylphenyl)benzo[f]chromen-8-yl]-2,3-dihydrothiochromen-4-one is O=C1CCSc2ccc(-c3ccc4c5c(ccc4c3)OC(c3ccc(N4CCCCC4)cc3)(c3ccc(N4CCCCC4)cc3)C=C5)cc21.
What is the InChIKey of 6-[3,3-bis(4-piperidin-1-ylphenyl)benzo[f]chromen-8-yl]-2,3-dihydrothiochromen-4-one?
The InChIKey is XLHGYNILWCZEEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H42N2O2S/c47-41-22-28-49-43-20-9-32(30-40(41)43)31-7-18-38-33(29-31)8-19-42-39(38)21-23-44(48-42,34-10-14-36(15-11-34)45-24-3-1-4-25-45)35-12-16-37(17-13-35)46-26-5-2-6-27-46/h7-21,23,29-30H,1-6,22,24-28H2.
What are the key properties of 6-[3,3-bis(4-piperidin-1-ylphenyl)benzo[f]chromen-8-yl]-2,3-dihydrothiochromen-4-one?
6-[3,3-bis(4-piperidin-1-ylphenyl)benzo[f]chromen-8-yl]-2,3-dihydrothiochromen-4-one has a molecular weight of 662.90 g/mol, XLogP of 10.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,3-bis(4-piperidin-1-ylphenyl)benzo[f]chromen-8-yl]-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 170414410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).