4-(4-chlorophenyl)-1,2,3,6-tetrahydrochrysene;pyridine;hydrochloride

C29H25Cl2N — CID 174476461

IUPAC4-(4-chlorophenyl)-1,2,3,6-tetrahydrochrysene;pyridine;hydrochloride
SMILESCl.Clc1ccc(C2=c3c(ccc4c3=CCc3ccccc3-4)CCC2)cc1.c1ccncc1
InChIInChI=1S/C24H19Cl.C5H5N.ClH/c25-19-12-8-17(9-13-19)21-7-3-5-18-11-14-22-20-6-2-1-4-16(20)10-15-23(22)24(18)21;1-2-4-6-5-3-1;/h1-2,4,6,8-9,11-15H,3,5,7,10H2;1-5H;1H
InChIKeyXNZXGWSOBIPAPE-UHFFFAOYSA-N
MW458.43 g/mol
LogP6.38
Rot. Bonds1

About 4-(4-chlorophenyl)-1,2,3,6-tetrahydrochrysene;pyridine;hydrochloride

4-(4-chlorophenyl)-1,2,3,6-tetrahydrochrysene;pyridine;hydrochloride (PubChem CID 174476461) has the molecular formula C29H25Cl2N and a molecular weight of 458.43 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-1,2,3,6-tetrahydrochrysene;pyridine;hydrochloride.

Molecular Properties

Compound Name4-(4-chlorophenyl)-1,2,3,6-tetrahydrochrysene;pyridine;hydrochloride
PubChem CID174476461
Molecular FormulaC29H25Cl2N
Molecular Weight458.43 g/mol
Exact Mass457.14
IUPAC Name4-(4-chlorophenyl)-1,2,3,6-tetrahydrochrysene;pyridine;hydrochloride
SMILESCl.Clc1ccc(C2=c3c(ccc4c3=CCc3ccccc3-4)CCC2)cc1.c1ccncc1
InChIInChI=1S/C24H19Cl.C5H5N.ClH/c25-19-12-8-17(9-13-19)21-7-3-5-18-11-14-22-20-6-2-1-4-16(20)10-15-23(22)24(18)21;1-2-4-6-5-3-1;/h1-2,4,6,8-9,11-15H,3,5,7,10H2;1-5H;1H
InChIKeyXNZXGWSOBIPAPE-UHFFFAOYSA-N
XLogP6.38
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.43
LogP ≤ 56.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-1,2,3,6-tetrahydrochrysene;pyridine;hydrochloride?
The IUPAC name of 4-(4-chlorophenyl)-1,2,3,6-tetrahydrochrysene;pyridine;hydrochloride (CID 174476461) is 4-(4-chlorophenyl)-1,2,3,6-tetrahydrochrysene;pyridine;hydrochloride.
What is the SMILES notation for 4-(4-chlorophenyl)-1,2,3,6-tetrahydrochrysene;pyridine;hydrochloride?
The canonical SMILES for 4-(4-chlorophenyl)-1,2,3,6-tetrahydrochrysene;pyridine;hydrochloride is Cl.Clc1ccc(C2=c3c(ccc4c3=CCc3ccccc3-4)CCC2)cc1.c1ccncc1.
What is the InChIKey of 4-(4-chlorophenyl)-1,2,3,6-tetrahydrochrysene;pyridine;hydrochloride?
The InChIKey is XNZXGWSOBIPAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19Cl.C5H5N.ClH/c25-19-12-8-17(9-13-19)21-7-3-5-18-11-14-22-20-6-2-1-4-16(20)10-15-23(22)24(18)21;1-2-4-6-5-3-1;/h1-2,4,6,8-9,11-15H,3,5,7,10H2;1-5H;1H.
What are the key properties of 4-(4-chlorophenyl)-1,2,3,6-tetrahydrochrysene;pyridine;hydrochloride?
4-(4-chlorophenyl)-1,2,3,6-tetrahydrochrysene;pyridine;hydrochloride has a molecular weight of 458.43 g/mol, XLogP of 6.38, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-1,2,3,6-tetrahydrochrysene;pyridine;hydrochloride is sourced from PubChem (CID 174476461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).