9a,10,11,12,13,13a-hexahydrophenanthro[9,10-b]quinoxaline

C20H18N2 — CID 10469249

IUPAC9a,10,11,12,13,13a-hexahydrophenanthro[9,10-b]quinoxaline
SMILESc1ccc2c(c1)c1c(c3ccccc32)=NC2CCCCC2N=1
InChIInChI=1S/C20H18N2/c1-3-9-15-13(7-1)14-8-2-4-10-16(14)20-19(15)21-17-11-5-6-12-18(17)22-20/h1-4,7-10,17-18H,5-6,11-12H2
InChIKeyHIRQTSMHGADZBQ-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.56
Rot. Bonds

About 9a,10,11,12,13,13a-hexahydrophenanthro[9,10-b]quinoxaline

9a,10,11,12,13,13a-hexahydrophenanthro[9,10-b]quinoxaline (PubChem CID 10469249) has the molecular formula C20H18N2 and a molecular weight of 286.38 g/mol. Its IUPAC name is 9a,10,11,12,13,13a-hexahydrophenanthro[9,10-b]quinoxaline.

Molecular Properties

Compound Name9a,10,11,12,13,13a-hexahydrophenanthro[9,10-b]quinoxaline
PubChem CID10469249
Molecular FormulaC20H18N2
Molecular Weight286.38 g/mol
Exact Mass286.15
IUPAC Name9a,10,11,12,13,13a-hexahydrophenanthro[9,10-b]quinoxaline
SMILESc1ccc2c(c1)c1c(c3ccccc32)=NC2CCCCC2N=1
InChIInChI=1S/C20H18N2/c1-3-9-15-13(7-1)14-8-2-4-10-16(14)20-19(15)21-17-11-5-6-12-18(17)22-20/h1-4,7-10,17-18H,5-6,11-12H2
InChIKeyHIRQTSMHGADZBQ-UHFFFAOYSA-N
XLogP3.56
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.56
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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Related Compounds

1-Benzyl-3,4-dihydroisoquinoline hydrochloride
CID 45048805
3-Methyl-1-phenethyl-3,4-dihydroisoquinoline hydrochloride
CID 24747746
N~1~,N~2~-Bis(1-naphthylmethylene)-1,2-ethanediamine
CID 361325
2H-phenanthro[9,10-d]imidazole
CID 44382821
N,N-Dimethyl-1-(1-phenyl-3,4-dihydroisoquinolin-3-yl)methanamine
CID 3068603
N,N-Dimethyl-1-(7-methyl-1-phenyl-3,4-dihydroisoquinolin-3-yl)methanamine
CID 3068611
2-[(10,10-dimethylanthracen-9-ylidene)amino]-N,N-dimethylethanamine
CID 44342657
7-Methyl-1-phenyl-3,4-dihydroisoquinoline;hydrochloride
CID 90672430
ST075592
CID 3490165
2,3-Diphenyl-4a,5,6,7,8,8a-hexahydroquinoxaline
CID 288690
3-Methyl-1-(2-phenylethyl)-3,4-dihydroisoquinoline
CID 619217
1-(2-Phenylethyl)-3,4-dihydroisoquinoline
CID 53832122

Frequently Asked Questions

What is the IUPAC name of 9a,10,11,12,13,13a-hexahydrophenanthro[9,10-b]quinoxaline?
The IUPAC name of 9a,10,11,12,13,13a-hexahydrophenanthro[9,10-b]quinoxaline (CID 10469249) is 9a,10,11,12,13,13a-hexahydrophenanthro[9,10-b]quinoxaline.
What is the SMILES notation for 9a,10,11,12,13,13a-hexahydrophenanthro[9,10-b]quinoxaline?
The canonical SMILES for 9a,10,11,12,13,13a-hexahydrophenanthro[9,10-b]quinoxaline is c1ccc2c(c1)c1c(c3ccccc32)=NC2CCCCC2N=1.
What is the InChIKey of 9a,10,11,12,13,13a-hexahydrophenanthro[9,10-b]quinoxaline?
The InChIKey is HIRQTSMHGADZBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2/c1-3-9-15-13(7-1)14-8-2-4-10-16(14)20-19(15)21-17-11-5-6-12-18(17)22-20/h1-4,7-10,17-18H,5-6,11-12H2.
What are the key properties of 9a,10,11,12,13,13a-hexahydrophenanthro[9,10-b]quinoxaline?
9a,10,11,12,13,13a-hexahydrophenanthro[9,10-b]quinoxaline has a molecular weight of 286.38 g/mol, XLogP of 3.56, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9a,10,11,12,13,13a-hexahydrophenanthro[9,10-b]quinoxaline is sourced from PubChem (CID 10469249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).