7-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline

C27H22ClN — CID 174474969

IUPAC7-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline
SMILESClc1cccc2c1ccc1c3c(ccc12)CCCC3.c1ccc2cnccc2c1
InChIInChI=1S/C18H15Cl.C9H7N/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;1-2-4-9-7-10-6-5-8(9)3-1/h3,6-11H,1-2,4-5H2;1-7H
InChIKeyHEKGDLYFGHMXKY-UHFFFAOYSA-N
MW395.93 g/mol
LogP7.76
Rot. Bonds

About 7-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline

7-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline (PubChem CID 174474969) has the molecular formula C27H22ClN and a molecular weight of 395.93 g/mol. Its IUPAC name is 7-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline.

Molecular Properties

Compound Name7-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline
PubChem CID174474969
Molecular FormulaC27H22ClN
Molecular Weight395.93 g/mol
Exact Mass395.14
IUPAC Name7-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline
SMILESClc1cccc2c1ccc1c3c(ccc12)CCCC3.c1ccc2cnccc2c1
InChIInChI=1S/C18H15Cl.C9H7N/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;1-2-4-9-7-10-6-5-8(9)3-1/h3,6-11H,1-2,4-5H2;1-7H
InChIKeyHEKGDLYFGHMXKY-UHFFFAOYSA-N
XLogP7.76
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.93
LogP ≤ 57.76
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

8-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline;hydrochloride
CID 174631486
4-(7-chloro-1,2,3,4-tetrahydrochrysen-2-yl)pyridine;isoquinoline
CID 174474696
isoquinoline;7-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene
CID 174578990
isoquinoline;8-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene
CID 174522650
1,6-naphthyridine;1,2,3,4-tetrahydrochrysene
CID 174401124
isoquinoline;4-(1,2,3,4-tetrahydrochrysen-5-yl)pyridine
CID 174572493
1,2,3,4-tetrahydrochrysene;7-(trifluoromethoxy)isoquinoline
CID 174697385
benzene;1,2,3,4-tetrahydrochrysene
CID 174248896
palladium;1,2,3,4-tetrahydrochrysene
CID 174462913
methane;1,2,3,4-tetrahydrochrysene
CID 174298676
CID 174884926
CID 174884926
benzene;methane;1,2,3,4-tetrahydrochrysene
CID 174815578

Frequently Asked Questions

What is the IUPAC name of 7-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline?
The IUPAC name of 7-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline (CID 174474969) is 7-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline.
What is the SMILES notation for 7-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline?
The canonical SMILES for 7-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline is Clc1cccc2c1ccc1c3c(ccc12)CCCC3.c1ccc2cnccc2c1.
What is the InChIKey of 7-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline?
The InChIKey is HEKGDLYFGHMXKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl.C9H7N/c19-18-7-3-6-14-16-9-8-12-4-1-2-5-13(12)15(16)10-11-17(14)18;1-2-4-9-7-10-6-5-8(9)3-1/h3,6-11H,1-2,4-5H2;1-7H.
What are the key properties of 7-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline?
7-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline has a molecular weight of 395.93 g/mol, XLogP of 7.76, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline is sourced from PubChem (CID 174474969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).