1-[(12S)-10-nitro-12H-benzo[a]xanthen-12-yl]naphthalen-2-ol

C27H17NO4 — CID 97084293

IUPAC1-[(12S)-10-nitro-12H-benzo[a]xanthen-12-yl]naphthalen-2-ol
SMILESO=[N+]([O-])c1ccc2c(c1)[C@@H](c1c(O)ccc3ccccc13)c1c(ccc3ccccc13)O2
InChIInChI=1S/C27H17NO4/c29-22-12-9-16-5-1-3-7-19(16)25(22)27-21-15-18(28(30)31)11-14-23(21)32-24-13-10-17-6-2-4-8-20(17)26(24)27/h1-15,27,29H/t27-/m0/s1
InChIKeyJQUJQYUFNJWGIK-MHZLTWQESA-N
MW419.44 g/mol
LogP6.89
Rot. Bonds2

About 1-[(12S)-10-nitro-12H-benzo[a]xanthen-12-yl]naphthalen-2-ol

1-[(12S)-10-nitro-12H-benzo[a]xanthen-12-yl]naphthalen-2-ol (PubChem CID 97084293) has the molecular formula C27H17NO4 and a molecular weight of 419.44 g/mol. Its IUPAC name is 1-[(12S)-10-nitro-12H-benzo[a]xanthen-12-yl]naphthalen-2-ol.

Molecular Properties

Compound Name1-[(12S)-10-nitro-12H-benzo[a]xanthen-12-yl]naphthalen-2-ol
PubChem CID97084293
Molecular FormulaC27H17NO4
Molecular Weight419.44 g/mol
Exact Mass419.12
IUPAC Name1-[(12S)-10-nitro-12H-benzo[a]xanthen-12-yl]naphthalen-2-ol
SMILESO=[N+]([O-])c1ccc2c(c1)[C@@H](c1c(O)ccc3ccccc13)c1c(ccc3ccccc13)O2
InChIInChI=1S/C27H17NO4/c29-22-12-9-16-5-1-3-7-19(16)25(22)27-21-15-18(28(30)31)11-14-23(21)32-24-13-10-17-6-2-4-8-20(17)26(24)27/h1-15,27,29H/t27-/m0/s1
InChIKeyJQUJQYUFNJWGIK-MHZLTWQESA-N
XLogP6.89
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.44
LogP ≤ 56.89
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

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CID 102197601
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2-bromo-3-bromoimino-1-(3-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 155558187
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4,6,8,10,15,17,19,21-decaene
CID 146578778
6,20-dimethyl-2-naphthalen-1-yl-13-oxapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1(14),3(12),4(9),5,7,10,15,17(22),18,20-decaene
CID 176994638
12-naphthalen-1-yl-9-phenyl-12H-benzo[a]xanthene
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CID 22457424
(1R)-3-amino-1-(nitromethyl)-1H-benzo[f]chromene-2-carbonitrile
CID 102599470
2-cyclopropyl-4-nitrophenol
CID 58858109
1-[(2-hydroxy-4-nitrophenyl)diazenyl]naphthalen-2-ol;1-[(2-hydroxy-5-nitrophenyl)diazenyl]naphthalen-2-ol;iron
CID 167455353
2-amino-5-nitrophenol;naphthalen-2-ol
CID 23314581
12-(2-hydroxyphenyl)-9,9-dimethyl-10,12-dihydro-8H-benzo[a]xanthen-11-one
CID 57342720

Frequently Asked Questions

What is the IUPAC name of 1-[(12S)-10-nitro-12H-benzo[a]xanthen-12-yl]naphthalen-2-ol?
The IUPAC name of 1-[(12S)-10-nitro-12H-benzo[a]xanthen-12-yl]naphthalen-2-ol (CID 97084293) is 1-[(12S)-10-nitro-12H-benzo[a]xanthen-12-yl]naphthalen-2-ol.
What is the SMILES notation for 1-[(12S)-10-nitro-12H-benzo[a]xanthen-12-yl]naphthalen-2-ol?
The canonical SMILES for 1-[(12S)-10-nitro-12H-benzo[a]xanthen-12-yl]naphthalen-2-ol is O=[N+]([O-])c1ccc2c(c1)[C@@H](c1c(O)ccc3ccccc13)c1c(ccc3ccccc13)O2.
What is the InChIKey of 1-[(12S)-10-nitro-12H-benzo[a]xanthen-12-yl]naphthalen-2-ol?
The InChIKey is JQUJQYUFNJWGIK-MHZLTWQESA-N. The full InChI is InChI=1S/C27H17NO4/c29-22-12-9-16-5-1-3-7-19(16)25(22)27-21-15-18(28(30)31)11-14-23(21)32-24-13-10-17-6-2-4-8-20(17)26(24)27/h1-15,27,29H/t27-/m0/s1.
What are the key properties of 1-[(12S)-10-nitro-12H-benzo[a]xanthen-12-yl]naphthalen-2-ol?
1-[(12S)-10-nitro-12H-benzo[a]xanthen-12-yl]naphthalen-2-ol has a molecular weight of 419.44 g/mol, XLogP of 6.89, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(12S)-10-nitro-12H-benzo[a]xanthen-12-yl]naphthalen-2-ol is sourced from PubChem (CID 97084293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).