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

C44H36ClNO — CID 174419340

IUPAC1-[4-(4-chlorophenyl)phenyl]-3-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]propan-1-ol
SMILESOC(CCc1ncccc1C1CCC(c2ccccc2)=c2c1ccc1c2=CCc2ccccc2-1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C44H36ClNO/c45-34-19-16-30(17-20-34)29-12-14-33(15-13-29)43(47)27-26-42-39(11-6-28-46-42)38-23-22-36(31-7-2-1-3-8-31)44-40-21-18-32-9-4-5-10-35(32)37(40)24-25-41(38)44/h1-17,19-21,24-25,28,38,43,47H,18,22-23,26-27H2
InChIKeyPVCSJMKGTCUHPO-UHFFFAOYSA-N
MW630.23 g/mol
LogP9.20
Rot. Bonds7

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

1-[4-(4-chlorophenyl)phenyl]-3-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]propan-1-ol (PubChem CID 174419340) has the molecular formula C44H36ClNO and a molecular weight of 630.23 g/mol. Its IUPAC name is 1-[4-(4-chlorophenyl)phenyl]-3-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]propan-1-ol.

Molecular Properties

Compound Name1-[4-(4-chlorophenyl)phenyl]-3-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]propan-1-ol
PubChem CID174419340
Molecular FormulaC44H36ClNO
Molecular Weight630.23 g/mol
Exact Mass629.25
IUPAC Name1-[4-(4-chlorophenyl)phenyl]-3-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]propan-1-ol
SMILESOC(CCc1ncccc1C1CCC(c2ccccc2)=c2c1ccc1c2=CCc2ccccc2-1)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C44H36ClNO/c45-34-19-16-30(17-20-34)29-12-14-33(15-13-29)43(47)27-26-42-39(11-6-28-46-42)38-23-22-36(31-7-2-1-3-8-31)44-40-21-18-32-9-4-5-10-35(32)37(40)24-25-41(38)44/h1-17,19-21,24-25,28,38,43,47H,18,22-23,26-27H2
InChIKeyPVCSJMKGTCUHPO-UHFFFAOYSA-N
XLogP9.20
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.23
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-chlorophenyl)phenyl]-3-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]propan-1-ol?
The IUPAC name of 1-[4-(4-chlorophenyl)phenyl]-3-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]propan-1-ol (CID 174419340) is 1-[4-(4-chlorophenyl)phenyl]-3-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]propan-1-ol.
What is the SMILES notation for 1-[4-(4-chlorophenyl)phenyl]-3-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]propan-1-ol?
The canonical SMILES for 1-[4-(4-chlorophenyl)phenyl]-3-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]propan-1-ol is OC(CCc1ncccc1C1CCC(c2ccccc2)=c2c1ccc1c2=CCc2ccccc2-1)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of 1-[4-(4-chlorophenyl)phenyl]-3-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]propan-1-ol?
The InChIKey is PVCSJMKGTCUHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36ClNO/c45-34-19-16-30(17-20-34)29-12-14-33(15-13-29)43(47)27-26-42-39(11-6-28-46-42)38-23-22-36(31-7-2-1-3-8-31)44-40-21-18-32-9-4-5-10-35(32)37(40)24-25-41(38)44/h1-17,19-21,24-25,28,38,43,47H,18,22-23,26-27H2.
What are the key properties of 1-[4-(4-chlorophenyl)phenyl]-3-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]propan-1-ol?
1-[4-(4-chlorophenyl)phenyl]-3-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]propan-1-ol has a molecular weight of 630.23 g/mol, XLogP of 9.20, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-chlorophenyl)phenyl]-3-[3-(4-phenyl-1,2,3,6-tetrahydrochrysen-1-yl)-2-pyridinyl]propan-1-ol is sourced from PubChem (CID 174419340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).