1-[2-(3-bromophenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline

C37H34BrNO2 — CID 174486654

IUPAC1-[2-(3-bromophenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline
SMILESCOc1cccc2c1c(OC)cc1c3c(ccc12)C(CCc1cccc(Br)c1)CCC3.c1ccc2cnccc2c1
InChIInChI=1S/C28H27BrO2.C9H7N/c1-30-26-11-5-10-24-23-15-14-21-19(13-12-18-6-3-8-20(29)16-18)7-4-9-22(21)25(23)17-27(31-2)28(24)26;1-2-4-9-7-10-6-5-8(9)3-1/h3,5-6,8,10-11,14-17,19H,4,7,9,12-13H2,1-2H3;1-7H
InChIKeyJBRLGFCCOMJYHG-UHFFFAOYSA-N
MW604.59 g/mol
LogP10.06
Rot. Bonds5

About 1-[2-(3-bromophenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline

1-[2-(3-bromophenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline (PubChem CID 174486654) has the molecular formula C37H34BrNO2 and a molecular weight of 604.59 g/mol. Its IUPAC name is 1-[2-(3-bromophenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline.

Molecular Properties

Compound Name1-[2-(3-bromophenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline
PubChem CID174486654
Molecular FormulaC37H34BrNO2
Molecular Weight604.59 g/mol
Exact Mass603.18
IUPAC Name1-[2-(3-bromophenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline
SMILESCOc1cccc2c1c(OC)cc1c3c(ccc12)C(CCc1cccc(Br)c1)CCC3.c1ccc2cnccc2c1
InChIInChI=1S/C28H27BrO2.C9H7N/c1-30-26-11-5-10-24-23-15-14-21-19(13-12-18-6-3-8-20(29)16-18)7-4-9-22(21)25(23)17-27(31-2)28(24)26;1-2-4-9-7-10-6-5-8(9)3-1/h3,5-6,8,10-11,14-17,19H,4,7,9,12-13H2,1-2H3;1-7H
InChIKeyJBRLGFCCOMJYHG-UHFFFAOYSA-N
XLogP10.06
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.59
LogP ≤ 510.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[3-fluoro-4-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline
CID 174500611
1-[2-(3,4-dimethoxyphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
CID 174486657
1-[2-(3-chloro-4-methylphenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
CID 174486734
1-benzyl-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
CID 174864726
(1S)-1-[2-[4-fluoro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
CID 174500610
(1S)-1-[2-[4-chloro-3-(trifluoromethyl)phenyl]ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene
CID 175244568
isoquinoline;4-(1,2,3,4-tetrahydrochrysen-1-ylmethyl)morpholine
CID 174509827
1-(bromomethyl)-1,2,3,4-tetrahydrochrysene
CID 174632843
1-benzyl-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 72942489
7-[2-[2-(5-methoxy-1,2,3,4-tetrahydronaphthalen-1-yl)ethylamino]ethyl]-2,3-benzoxazin-1-one
CID 67826462
3-(1,2,3,4-tetrahydrochrysen-1-yl)propan-1-ol
CID 174262424
1,11-dimethoxychrysene
CID 175599943

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-bromophenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline?
The IUPAC name of 1-[2-(3-bromophenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline (CID 174486654) is 1-[2-(3-bromophenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline.
What is the SMILES notation for 1-[2-(3-bromophenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline?
The canonical SMILES for 1-[2-(3-bromophenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline is COc1cccc2c1c(OC)cc1c3c(ccc12)C(CCc1cccc(Br)c1)CCC3.c1ccc2cnccc2c1.
What is the InChIKey of 1-[2-(3-bromophenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline?
The InChIKey is JBRLGFCCOMJYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrO2.C9H7N/c1-30-26-11-5-10-24-23-15-14-21-19(13-12-18-6-3-8-20(29)16-18)7-4-9-22(21)25(23)17-27(31-2)28(24)26;1-2-4-9-7-10-6-5-8(9)3-1/h3,5-6,8,10-11,14-17,19H,4,7,9,12-13H2,1-2H3;1-7H.
What are the key properties of 1-[2-(3-bromophenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline?
1-[2-(3-bromophenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline has a molecular weight of 604.59 g/mol, XLogP of 10.06, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-bromophenyl)ethyl]-6,7-dimethoxy-1,2,3,4-tetrahydrochrysene;isoquinoline is sourced from PubChem (CID 174486654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).