1-(4-chlorophenyl)-2-phenyl-5-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]pentan-2-ol

C46H40ClNO — CID 174309848

IUPAC1-(4-chlorophenyl)-2-phenyl-5-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]pentan-2-ol
SMILESOC(CCCc1ncccc1C1CCC(c2ccccc2)=c2c1ccc1c2=CCc2ccccc2-1)(Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C46H40ClNO/c47-36-22-19-32(20-23-36)31-46(49,35-14-5-2-6-15-35)29-9-18-44-41(17-10-30-48-44)40-26-25-38(33-11-3-1-4-12-33)45-42-24-21-34-13-7-8-16-37(34)39(42)27-28-43(40)45/h1-8,10-17,19-20,22-24,27-28,30,40,49H,9,18,21,25-26,29,31H2
InChIKeyYCZPEMDISZMSGQ-UHFFFAOYSA-N
MW658.29 g/mol
LogP9.32
Rot. Bonds9

About 1-(4-chlorophenyl)-2-phenyl-5-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]pentan-2-ol

1-(4-chlorophenyl)-2-phenyl-5-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]pentan-2-ol (PubChem CID 174309848) has the molecular formula C46H40ClNO and a molecular weight of 658.29 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-2-phenyl-5-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]pentan-2-ol.

Molecular Properties

Compound Name1-(4-chlorophenyl)-2-phenyl-5-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]pentan-2-ol
PubChem CID174309848
Molecular FormulaC46H40ClNO
Molecular Weight658.29 g/mol
Exact Mass657.28
IUPAC Name1-(4-chlorophenyl)-2-phenyl-5-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]pentan-2-ol
SMILESOC(CCCc1ncccc1C1CCC(c2ccccc2)=c2c1ccc1c2=CCc2ccccc2-1)(Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C46H40ClNO/c47-36-22-19-32(20-23-36)31-46(49,35-14-5-2-6-15-35)29-9-18-44-41(17-10-30-48-44)40-26-25-38(33-11-3-1-4-12-33)45-42-24-21-34-13-7-8-16-37(34)39(42)27-28-43(40)45/h1-8,10-17,19-20,22-24,27-28,30,40,49H,9,18,21,25-26,29,31H2
InChIKeyYCZPEMDISZMSGQ-UHFFFAOYSA-N
XLogP9.32
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.29
LogP ≤ 59.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-2-phenyl-5-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]pentan-2-ol?
The IUPAC name of 1-(4-chlorophenyl)-2-phenyl-5-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]pentan-2-ol (CID 174309848) is 1-(4-chlorophenyl)-2-phenyl-5-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]pentan-2-ol.
What is the SMILES notation for 1-(4-chlorophenyl)-2-phenyl-5-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]pentan-2-ol?
The canonical SMILES for 1-(4-chlorophenyl)-2-phenyl-5-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]pentan-2-ol is OC(CCCc1ncccc1C1CCC(c2ccccc2)=c2c1ccc1c2=CCc2ccccc2-1)(Cc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 1-(4-chlorophenyl)-2-phenyl-5-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]pentan-2-ol?
The InChIKey is YCZPEMDISZMSGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H40ClNO/c47-36-22-19-32(20-23-36)31-46(49,35-14-5-2-6-15-35)29-9-18-44-41(17-10-30-48-44)40-26-25-38(33-11-3-1-4-12-33)45-42-24-21-34-13-7-8-16-37(34)39(42)27-28-43(40)45/h1-8,10-17,19-20,22-24,27-28,30,40,49H,9,18,21,25-26,29,31H2.
What are the key properties of 1-(4-chlorophenyl)-2-phenyl-5-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]pentan-2-ol?
1-(4-chlorophenyl)-2-phenyl-5-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]pentan-2-ol has a molecular weight of 658.29 g/mol, XLogP of 9.32, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-2-phenyl-5-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]pentan-2-ol is sourced from PubChem (CID 174309848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).