8-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline;hydrochloride

C27H23Cl2N — CID 174631486

IUPAC8-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline;hydrochloride
SMILESCl.Clc1ccc2c(ccc3c4c(ccc32)CCCC4)c1.c1ccc2cnccc2c1
InChIInChI=1S/C18H15Cl.C9H7N.ClH/c19-14-7-10-16-13(11-14)6-9-17-15-4-2-1-3-12(15)5-8-18(16)17;1-2-4-9-7-10-6-5-8(9)3-1;/h5-11H,1-4H2;1-7H;1H
InChIKeySQEWWIAWPBKJPA-UHFFFAOYSA-N
MW432.39 g/mol
LogP8.18
Rot. Bonds

About 8-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline;hydrochloride

8-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline;hydrochloride (PubChem CID 174631486) has the molecular formula C27H23Cl2N and a molecular weight of 432.39 g/mol. Its IUPAC name is 8-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline;hydrochloride.

Molecular Properties

Compound Name8-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline;hydrochloride
PubChem CID174631486
Molecular FormulaC27H23Cl2N
Molecular Weight432.39 g/mol
Exact Mass431.12
IUPAC Name8-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline;hydrochloride
SMILESCl.Clc1ccc2c(ccc3c4c(ccc32)CCCC4)c1.c1ccc2cnccc2c1
InChIInChI=1S/C18H15Cl.C9H7N.ClH/c19-14-7-10-16-13(11-14)6-9-17-15-4-2-1-3-12(15)5-8-18(16)17;1-2-4-9-7-10-6-5-8(9)3-1;/h5-11H,1-4H2;1-7H;1H
InChIKeySQEWWIAWPBKJPA-UHFFFAOYSA-N
XLogP8.18
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.39
LogP ≤ 58.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

isoquinoline;8-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene
CID 174522650
7-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline
CID 174474969
isoquinoline;4-(1,2,3,4-tetrahydrochrysen-5-yl)pyridine
CID 174572493
1,2,3,4-tetrahydrochrysene;7-(trifluoromethoxy)isoquinoline
CID 174697385
1,6-naphthyridine;1,2,3,4-tetrahydrochrysene
CID 174401124
isoquinoline;7-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene
CID 174578990
palladium;1,2,3,4-tetrahydrochrysene
CID 174462913
methane;1,2,3,4-tetrahydrochrysene
CID 174298676
benzene;1,2,3,4-tetrahydrochrysene
CID 174248896
CID 174884926
CID 174884926
benzene;methane;1,2,3,4-tetrahydrochrysene
CID 174815578
1H-imidazole;1,2,3,4-tetrahydrochrysene
CID 174450529

Frequently Asked Questions

What is the IUPAC name of 8-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline;hydrochloride?
The IUPAC name of 8-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline;hydrochloride (CID 174631486) is 8-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline;hydrochloride.
What is the SMILES notation for 8-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline;hydrochloride?
The canonical SMILES for 8-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline;hydrochloride is Cl.Clc1ccc2c(ccc3c4c(ccc32)CCCC4)c1.c1ccc2cnccc2c1.
What is the InChIKey of 8-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline;hydrochloride?
The InChIKey is SQEWWIAWPBKJPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl.C9H7N.ClH/c19-14-7-10-16-13(11-14)6-9-17-15-4-2-1-3-12(15)5-8-18(16)17;1-2-4-9-7-10-6-5-8(9)3-1;/h5-11H,1-4H2;1-7H;1H.
What are the key properties of 8-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline;hydrochloride?
8-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline;hydrochloride has a molecular weight of 432.39 g/mol, XLogP of 8.18, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline;hydrochloride is sourced from PubChem (CID 174631486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).