5-(2,4-dimethylphenoxy)-10-phenanthren-9-yl-7,8-dihydrobenzo[g]isoquinoline

C35H27NO — CID 89144452

IUPAC5-(2,4-dimethylphenoxy)-10-phenanthren-9-yl-7,8-dihydrobenzo[g]isoquinoline
SMILESCc1ccc(Oc2c3c(c(-c4cc5ccccc5c5ccccc45)c4cnccc24)=CCCC=3)c(C)c1
InChIInChI=1S/C35H27NO/c1-22-15-16-33(23(2)19-22)37-35-29-14-8-7-13-28(29)34(32-21-36-18-17-30(32)35)31-20-24-9-3-4-10-25(24)26-11-5-6-12-27(26)31/h3-6,9-21H,7-8H2,1-2H3
InChIKeyHXCBOGDUQBTIOR-UHFFFAOYSA-N
MW477.61 g/mol
LogP7.97
Rot. Bonds3

About 5-(2,4-dimethylphenoxy)-10-phenanthren-9-yl-7,8-dihydrobenzo[g]isoquinoline

5-(2,4-dimethylphenoxy)-10-phenanthren-9-yl-7,8-dihydrobenzo[g]isoquinoline (PubChem CID 89144452) has the molecular formula C35H27NO and a molecular weight of 477.61 g/mol. Its IUPAC name is 5-(2,4-dimethylphenoxy)-10-phenanthren-9-yl-7,8-dihydrobenzo[g]isoquinoline.

Molecular Properties

Compound Name5-(2,4-dimethylphenoxy)-10-phenanthren-9-yl-7,8-dihydrobenzo[g]isoquinoline
PubChem CID89144452
Molecular FormulaC35H27NO
Molecular Weight477.61 g/mol
Exact Mass477.21
IUPAC Name5-(2,4-dimethylphenoxy)-10-phenanthren-9-yl-7,8-dihydrobenzo[g]isoquinoline
SMILESCc1ccc(Oc2c3c(c(-c4cc5ccccc5c5ccccc45)c4cnccc24)=CCCC=3)c(C)c1
InChIInChI=1S/C35H27NO/c1-22-15-16-33(23(2)19-22)37-35-29-14-8-7-13-28(29)34(32-21-36-18-17-30(32)35)31-20-24-9-3-4-10-25(24)26-11-5-6-12-27(26)31/h3-6,9-21H,7-8H2,1-2H3
InChIKeyHXCBOGDUQBTIOR-UHFFFAOYSA-N
XLogP7.97
TPSA22.12 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.61
LogP ≤ 57.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(2,4-dimethylphenoxy)-10-phenanthren-9-yl-7,8-dihydrobenzo[g]isoquinoline?
The IUPAC name of 5-(2,4-dimethylphenoxy)-10-phenanthren-9-yl-7,8-dihydrobenzo[g]isoquinoline (CID 89144452) is 5-(2,4-dimethylphenoxy)-10-phenanthren-9-yl-7,8-dihydrobenzo[g]isoquinoline.
What is the SMILES notation for 5-(2,4-dimethylphenoxy)-10-phenanthren-9-yl-7,8-dihydrobenzo[g]isoquinoline?
The canonical SMILES for 5-(2,4-dimethylphenoxy)-10-phenanthren-9-yl-7,8-dihydrobenzo[g]isoquinoline is Cc1ccc(Oc2c3c(c(-c4cc5ccccc5c5ccccc45)c4cnccc24)=CCCC=3)c(C)c1.
What is the InChIKey of 5-(2,4-dimethylphenoxy)-10-phenanthren-9-yl-7,8-dihydrobenzo[g]isoquinoline?
The InChIKey is HXCBOGDUQBTIOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27NO/c1-22-15-16-33(23(2)19-22)37-35-29-14-8-7-13-28(29)34(32-21-36-18-17-30(32)35)31-20-24-9-3-4-10-25(24)26-11-5-6-12-27(26)31/h3-6,9-21H,7-8H2,1-2H3.
What are the key properties of 5-(2,4-dimethylphenoxy)-10-phenanthren-9-yl-7,8-dihydrobenzo[g]isoquinoline?
5-(2,4-dimethylphenoxy)-10-phenanthren-9-yl-7,8-dihydrobenzo[g]isoquinoline has a molecular weight of 477.61 g/mol, XLogP of 7.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,4-dimethylphenoxy)-10-phenanthren-9-yl-7,8-dihydrobenzo[g]isoquinoline is sourced from PubChem (CID 89144452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).