10-[2-(3-nitrophenyl)ethyl]-1,2,11,12-tetrahydrochrysene;2H-phthalazin-1-one

C34H29N3O3 — CID 174699925

IUPAC10-[2-(3-nitrophenyl)ethyl]-1,2,11,12-tetrahydrochrysene;2H-phthalazin-1-one
SMILESO=[N+]([O-])c1cccc(CCc2cccc3ccc4c(c23)CCC2=C4C=CCC2)c1.O=c1[nH]ncc2ccccc12
InChIInChI=1S/C26H23NO2.C8H6N2O/c28-27(29)22-9-3-5-18(17-22)11-12-20-7-4-8-21-14-15-24-23-10-2-1-6-19(23)13-16-25(24)26(20)21;11-8-7-4-2-1-3-6(7)5-9-10-8/h2-5,7-10,14-15,17H,1,6,11-13,16H2;1-5H,(H,10,11)
InChIKeySHYLXNPTYGNZON-UHFFFAOYSA-N
MW527.62 g/mol
LogP7.51
Rot. Bonds4

About 10-[2-(3-nitrophenyl)ethyl]-1,2,11,12-tetrahydrochrysene;2H-phthalazin-1-one

10-[2-(3-nitrophenyl)ethyl]-1,2,11,12-tetrahydrochrysene;2H-phthalazin-1-one (PubChem CID 174699925) has the molecular formula C34H29N3O3 and a molecular weight of 527.62 g/mol. Its IUPAC name is 10-[2-(3-nitrophenyl)ethyl]-1,2,11,12-tetrahydrochrysene;2H-phthalazin-1-one.

Molecular Properties

Compound Name10-[2-(3-nitrophenyl)ethyl]-1,2,11,12-tetrahydrochrysene;2H-phthalazin-1-one
PubChem CID174699925
Molecular FormulaC34H29N3O3
Molecular Weight527.62 g/mol
Exact Mass527.22
IUPAC Name10-[2-(3-nitrophenyl)ethyl]-1,2,11,12-tetrahydrochrysene;2H-phthalazin-1-one
SMILESO=[N+]([O-])c1cccc(CCc2cccc3ccc4c(c23)CCC2=C4C=CCC2)c1.O=c1[nH]ncc2ccccc12
InChIInChI=1S/C26H23NO2.C8H6N2O/c28-27(29)22-9-3-5-18(17-22)11-12-20-7-4-8-21-14-15-24-23-10-2-1-6-19(23)13-16-25(24)26(20)21;11-8-7-4-2-1-3-6(7)5-9-10-8/h2-5,7-10,14-15,17H,1,6,11-13,16H2;1-5H,(H,10,11)
InChIKeySHYLXNPTYGNZON-UHFFFAOYSA-N
XLogP7.51
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.62
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2H-phthalazin-1-one;N-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]cyclopropanamine
CID 174710878
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CID 174710725
2-ethyl-1-[[3-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methyl]pyrrolidine;2H-phthalazin-1-one
CID 175282451
10-[(3-bromophenyl)methyl]-1,2,11,12-tetrahydrochrysene;phthalazine
CID 174587965
N-methyl-1-[4-(5,6,7,8-tetrahydrochrysen-4-ylmethyl)phenyl]methanamine;phthalazine
CID 174587960
8-bromo-10-nitro-1,2,11,12-tetrahydrochrysene
CID 174474901
2H-phthalazin-1-one;2,4,6-trinitrophenol
CID 139073909
7-(2-methoxyethyl)-1,2,11,12-tetrahydrochrysene
CID 174755759
cinnoline;1,2,11,12-tetrahydrochrysene
CID 174316438
1,6-naphthyridine;1,2,11,12-tetrahydrochrysene;hydrochloride
CID 174712744
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
methyl 5-bromo-2-[1-nitro-3-(5,6,7,8-tetrahydrochrysen-1-yl)naphthalen-2-yl]oxypentanoate
CID 175251870

Frequently Asked Questions

What is the IUPAC name of 10-[2-(3-nitrophenyl)ethyl]-1,2,11,12-tetrahydrochrysene;2H-phthalazin-1-one?
The IUPAC name of 10-[2-(3-nitrophenyl)ethyl]-1,2,11,12-tetrahydrochrysene;2H-phthalazin-1-one (CID 174699925) is 10-[2-(3-nitrophenyl)ethyl]-1,2,11,12-tetrahydrochrysene;2H-phthalazin-1-one.
What is the SMILES notation for 10-[2-(3-nitrophenyl)ethyl]-1,2,11,12-tetrahydrochrysene;2H-phthalazin-1-one?
The canonical SMILES for 10-[2-(3-nitrophenyl)ethyl]-1,2,11,12-tetrahydrochrysene;2H-phthalazin-1-one is O=[N+]([O-])c1cccc(CCc2cccc3ccc4c(c23)CCC2=C4C=CCC2)c1.O=c1[nH]ncc2ccccc12.
What is the InChIKey of 10-[2-(3-nitrophenyl)ethyl]-1,2,11,12-tetrahydrochrysene;2H-phthalazin-1-one?
The InChIKey is SHYLXNPTYGNZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23NO2.C8H6N2O/c28-27(29)22-9-3-5-18(17-22)11-12-20-7-4-8-21-14-15-24-23-10-2-1-6-19(23)13-16-25(24)26(20)21;11-8-7-4-2-1-3-6(7)5-9-10-8/h2-5,7-10,14-15,17H,1,6,11-13,16H2;1-5H,(H,10,11).
What are the key properties of 10-[2-(3-nitrophenyl)ethyl]-1,2,11,12-tetrahydrochrysene;2H-phthalazin-1-one?
10-[2-(3-nitrophenyl)ethyl]-1,2,11,12-tetrahydrochrysene;2H-phthalazin-1-one has a molecular weight of 527.62 g/mol, XLogP of 7.51, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[2-(3-nitrophenyl)ethyl]-1,2,11,12-tetrahydrochrysene;2H-phthalazin-1-one is sourced from PubChem (CID 174699925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).