6,6-diphenyl-5-[4-[6-(pyridin-2-ylmethylsulfanyl)hexoxy]phenyl]-5,7,8,9-tetrahydrobenzo[7]annulen-2-ol

C41H43NO2S — CID 150005569

IUPAC6,6-diphenyl-5-[4-[6-(pyridin-2-ylmethylsulfanyl)hexoxy]phenyl]-5,7,8,9-tetrahydrobenzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1ccccc1)(c1ccccc1)C2c1ccc(OCCCCCCSCc2ccccn2)cc1
InChIInChI=1S/C41H43NO2S/c43-37-22-25-39-33(30-37)14-13-26-41(34-15-5-3-6-16-34,35-17-7-4-8-18-35)40(39)32-20-23-38(24-21-32)44-28-11-1-2-12-29-45-31-36-19-9-10-27-42-36/h3-10,15-25,27,30,40,43H,1-2,11-14,26,28-29,31H2
InChIKeyDCEXCVOORJYFJB-UHFFFAOYSA-N
MW613.87 g/mol
LogP10.11
Rot. Bonds13

About 6,6-diphenyl-5-[4-[6-(pyridin-2-ylmethylsulfanyl)hexoxy]phenyl]-5,7,8,9-tetrahydrobenzo[7]annulen-2-ol

6,6-diphenyl-5-[4-[6-(pyridin-2-ylmethylsulfanyl)hexoxy]phenyl]-5,7,8,9-tetrahydrobenzo[7]annulen-2-ol (PubChem CID 150005569) has the molecular formula C41H43NO2S and a molecular weight of 613.87 g/mol. Its IUPAC name is 6,6-diphenyl-5-[4-[6-(pyridin-2-ylmethylsulfanyl)hexoxy]phenyl]-5,7,8,9-tetrahydrobenzo[7]annulen-2-ol.

Molecular Properties

Compound Name6,6-diphenyl-5-[4-[6-(pyridin-2-ylmethylsulfanyl)hexoxy]phenyl]-5,7,8,9-tetrahydrobenzo[7]annulen-2-ol
PubChem CID150005569
Molecular FormulaC41H43NO2S
Molecular Weight613.87 g/mol
Exact Mass613.30
IUPAC Name6,6-diphenyl-5-[4-[6-(pyridin-2-ylmethylsulfanyl)hexoxy]phenyl]-5,7,8,9-tetrahydrobenzo[7]annulen-2-ol
SMILESOc1ccc2c(c1)CCCC(c1ccccc1)(c1ccccc1)C2c1ccc(OCCCCCCSCc2ccccn2)cc1
InChIInChI=1S/C41H43NO2S/c43-37-22-25-39-33(30-37)14-13-26-41(34-15-5-3-6-16-34,35-17-7-4-8-18-35)40(39)32-20-23-38(24-21-32)44-28-11-1-2-12-29-45-31-36-19-9-10-27-42-36/h3-10,15-25,27,30,40,43H,1-2,11-14,26,28-29,31H2
InChIKeyDCEXCVOORJYFJB-UHFFFAOYSA-N
XLogP10.11
TPSA42.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.87
LogP ≤ 510.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6,6-diphenyl-5-[4-[6-(pyridin-2-ylmethylsulfanyl)hexoxy]phenyl]-5,7,8,9-tetrahydrobenzo[7]annulen-2-ol?
The IUPAC name of 6,6-diphenyl-5-[4-[6-(pyridin-2-ylmethylsulfanyl)hexoxy]phenyl]-5,7,8,9-tetrahydrobenzo[7]annulen-2-ol (CID 150005569) is 6,6-diphenyl-5-[4-[6-(pyridin-2-ylmethylsulfanyl)hexoxy]phenyl]-5,7,8,9-tetrahydrobenzo[7]annulen-2-ol.
What is the SMILES notation for 6,6-diphenyl-5-[4-[6-(pyridin-2-ylmethylsulfanyl)hexoxy]phenyl]-5,7,8,9-tetrahydrobenzo[7]annulen-2-ol?
The canonical SMILES for 6,6-diphenyl-5-[4-[6-(pyridin-2-ylmethylsulfanyl)hexoxy]phenyl]-5,7,8,9-tetrahydrobenzo[7]annulen-2-ol is Oc1ccc2c(c1)CCCC(c1ccccc1)(c1ccccc1)C2c1ccc(OCCCCCCSCc2ccccn2)cc1.
What is the InChIKey of 6,6-diphenyl-5-[4-[6-(pyridin-2-ylmethylsulfanyl)hexoxy]phenyl]-5,7,8,9-tetrahydrobenzo[7]annulen-2-ol?
The InChIKey is DCEXCVOORJYFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43NO2S/c43-37-22-25-39-33(30-37)14-13-26-41(34-15-5-3-6-16-34,35-17-7-4-8-18-35)40(39)32-20-23-38(24-21-32)44-28-11-1-2-12-29-45-31-36-19-9-10-27-42-36/h3-10,15-25,27,30,40,43H,1-2,11-14,26,28-29,31H2.
What are the key properties of 6,6-diphenyl-5-[4-[6-(pyridin-2-ylmethylsulfanyl)hexoxy]phenyl]-5,7,8,9-tetrahydrobenzo[7]annulen-2-ol?
6,6-diphenyl-5-[4-[6-(pyridin-2-ylmethylsulfanyl)hexoxy]phenyl]-5,7,8,9-tetrahydrobenzo[7]annulen-2-ol has a molecular weight of 613.87 g/mol, XLogP of 10.11, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-diphenyl-5-[4-[6-(pyridin-2-ylmethylsulfanyl)hexoxy]phenyl]-5,7,8,9-tetrahydrobenzo[7]annulen-2-ol is sourced from PubChem (CID 150005569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).