2,2-dichloro-1-(1,2,3,4-tetrahydrochrysen-2-yl)ethanone;isoquinoline

C29H23Cl2NO — CID 174298504

IUPAC2,2-dichloro-1-(1,2,3,4-tetrahydrochrysen-2-yl)ethanone;isoquinoline
SMILESO=C(C(Cl)Cl)C1CCc2c(ccc3c2ccc2ccccc23)C1.c1ccc2cnccc2c1
InChIInChI=1S/C20H16Cl2O.C9H7N/c21-20(22)19(23)14-7-8-16-13(11-14)6-10-17-15-4-2-1-3-12(15)5-9-18(16)17;1-2-4-9-7-10-6-5-8(9)3-1/h1-6,9-10,14,20H,7-8,11H2;1-7H
InChIKeyHSOYVJIBDQQUPG-UHFFFAOYSA-N
MW472.42 g/mol
LogP7.71
Rot. Bonds2

About 2,2-dichloro-1-(1,2,3,4-tetrahydrochrysen-2-yl)ethanone;isoquinoline

2,2-dichloro-1-(1,2,3,4-tetrahydrochrysen-2-yl)ethanone;isoquinoline (PubChem CID 174298504) has the molecular formula C29H23Cl2NO and a molecular weight of 472.42 g/mol. Its IUPAC name is 2,2-dichloro-1-(1,2,3,4-tetrahydrochrysen-2-yl)ethanone;isoquinoline.

Molecular Properties

Compound Name2,2-dichloro-1-(1,2,3,4-tetrahydrochrysen-2-yl)ethanone;isoquinoline
PubChem CID174298504
Molecular FormulaC29H23Cl2NO
Molecular Weight472.42 g/mol
Exact Mass471.12
IUPAC Name2,2-dichloro-1-(1,2,3,4-tetrahydrochrysen-2-yl)ethanone;isoquinoline
SMILESO=C(C(Cl)Cl)C1CCc2c(ccc3c2ccc2ccccc23)C1.c1ccc2cnccc2c1
InChIInChI=1S/C20H16Cl2O.C9H7N/c21-20(22)19(23)14-7-8-16-13(11-14)6-10-17-15-4-2-1-3-12(15)5-9-18(16)17;1-2-4-9-7-10-6-5-8(9)3-1/h1-6,9-10,14,20H,7-8,11H2;1-7H
InChIKeyHSOYVJIBDQQUPG-UHFFFAOYSA-N
XLogP7.71
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.42
LogP ≤ 57.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(7-chloro-1,2,3,4-tetrahydrochrysen-2-yl)pyridine;isoquinoline
CID 174474696
2,4-dimethyl-6-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine;isoquinoline
CID 174452403
isoquinoline;2-methyl-4-(1,2,3,4-tetrahydrochrysen-2-yl)pyridine
CID 174462154
7-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline
CID 174474969
2-(1,2,3,4-tetrahydrochrysen-2-yl)pyrimidine
CID 174258210
8-chloro-1,2,3,4-tetrahydrochrysene;isoquinoline;hydrochloride
CID 174631486
2-(1,2,3,4-tetrahydrochrysen-2-yl)pyridine
CID 174836526
2-phenyl-1,2,3,4-tetrahydrochrysene
CID 174844260
2-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene
CID 174535991
1,6-naphthyridine;1,2,3,4-tetrahydrochrysene
CID 174401124
isoquinoline;8-(trifluoromethyl)-1,2,3,4-tetrahydrochrysene
CID 174522650
isoquinoline;7-[4-(trifluoromethyl)phenyl]-1,2,3,4-tetrahydrochrysene
CID 174578990

Frequently Asked Questions

What is the IUPAC name of 2,2-dichloro-1-(1,2,3,4-tetrahydrochrysen-2-yl)ethanone;isoquinoline?
The IUPAC name of 2,2-dichloro-1-(1,2,3,4-tetrahydrochrysen-2-yl)ethanone;isoquinoline (CID 174298504) is 2,2-dichloro-1-(1,2,3,4-tetrahydrochrysen-2-yl)ethanone;isoquinoline.
What is the SMILES notation for 2,2-dichloro-1-(1,2,3,4-tetrahydrochrysen-2-yl)ethanone;isoquinoline?
The canonical SMILES for 2,2-dichloro-1-(1,2,3,4-tetrahydrochrysen-2-yl)ethanone;isoquinoline is O=C(C(Cl)Cl)C1CCc2c(ccc3c2ccc2ccccc23)C1.c1ccc2cnccc2c1.
What is the InChIKey of 2,2-dichloro-1-(1,2,3,4-tetrahydrochrysen-2-yl)ethanone;isoquinoline?
The InChIKey is HSOYVJIBDQQUPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16Cl2O.C9H7N/c21-20(22)19(23)14-7-8-16-13(11-14)6-10-17-15-4-2-1-3-12(15)5-9-18(16)17;1-2-4-9-7-10-6-5-8(9)3-1/h1-6,9-10,14,20H,7-8,11H2;1-7H.
What are the key properties of 2,2-dichloro-1-(1,2,3,4-tetrahydrochrysen-2-yl)ethanone;isoquinoline?
2,2-dichloro-1-(1,2,3,4-tetrahydrochrysen-2-yl)ethanone;isoquinoline has a molecular weight of 472.42 g/mol, XLogP of 7.71, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-1-(1,2,3,4-tetrahydrochrysen-2-yl)ethanone;isoquinoline is sourced from PubChem (CID 174298504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).