(9E)-9-(8-nitrobenzo[a]xanthen-12-ylidene)xanthene-2-carbonitrile

C31H16N2O4 — CID 71623771

IUPAC(9E)-9-(8-nitrobenzo[a]xanthen-12-ylidene)xanthene-2-carbonitrile
SMILESN#Cc1ccc2c(c1)/C(=C1\c3cccc([N+](=O)[O-])c3Oc3ccc4ccccc4c31)c1ccccc1O2
InChIInChI=1S/C31H16N2O4/c32-17-18-12-14-26-23(16-18)28(21-8-3-4-11-25(21)36-26)30-22-9-5-10-24(33(34)35)31(22)37-27-15-13-19-6-1-2-7-20(19)29(27)30/h1-16H/b30-28+
InChIKeyIKUADLACUZSKDW-SJCQXOIGSA-N
MW480.48 g/mol
LogP7.84
Rot. Bonds1

About (9E)-9-(8-nitrobenzo[a]xanthen-12-ylidene)xanthene-2-carbonitrile

(9E)-9-(8-nitrobenzo[a]xanthen-12-ylidene)xanthene-2-carbonitrile (PubChem CID 71623771) has the molecular formula C31H16N2O4 and a molecular weight of 480.48 g/mol. Its IUPAC name is (9E)-9-(8-nitrobenzo[a]xanthen-12-ylidene)xanthene-2-carbonitrile.

Molecular Properties

Compound Name(9E)-9-(8-nitrobenzo[a]xanthen-12-ylidene)xanthene-2-carbonitrile
PubChem CID71623771
Molecular FormulaC31H16N2O4
Molecular Weight480.48 g/mol
Exact Mass480.11
IUPAC Name(9E)-9-(8-nitrobenzo[a]xanthen-12-ylidene)xanthene-2-carbonitrile
SMILESN#Cc1ccc2c(c1)/C(=C1\c3cccc([N+](=O)[O-])c3Oc3ccc4ccccc4c31)c1ccccc1O2
InChIInChI=1S/C31H16N2O4/c32-17-18-12-14-26-23(16-18)28(21-8-3-4-11-25(21)36-26)30-22-9-5-10-24(33(34)35)31(22)37-27-15-13-19-6-1-2-7-20(19)29(27)30/h1-16H/b30-28+
InChIKeyIKUADLACUZSKDW-SJCQXOIGSA-N
XLogP7.84
TPSA85.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.48
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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CID 12060830
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CID 118167285
1-nitronaphthalene;hydrate
CID 174470741
2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 21467393
4-benzo[a]xanthen-12-ylidene-1-methylpiperidine
CID 154116729
(4R)-2-amino-4-(2-nitrophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 40548919
2-(2-nitronaphthalen-1-yl)acetonitrile
CID 11321809
4-(2-cyano-6-nitrophenyl)benzene-1,3-dicarbonitrile
CID 173364368
3-(2-nitrophenyl)-2-phenyl-1H-indole-5-carbonitrile
CID 102257074
12-chrysen-6-yl-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene-5-carbonitrile
CID 118400610
ethane;2-nitro-7-oxabicyclo[4.1.0]hepta-1,3,5-triene
CID 174816441
formonitrile;1-nitronaphthalene
CID 174387830

Frequently Asked Questions

What is the IUPAC name of (9E)-9-(8-nitrobenzo[a]xanthen-12-ylidene)xanthene-2-carbonitrile?
The IUPAC name of (9E)-9-(8-nitrobenzo[a]xanthen-12-ylidene)xanthene-2-carbonitrile (CID 71623771) is (9E)-9-(8-nitrobenzo[a]xanthen-12-ylidene)xanthene-2-carbonitrile.
What is the SMILES notation for (9E)-9-(8-nitrobenzo[a]xanthen-12-ylidene)xanthene-2-carbonitrile?
The canonical SMILES for (9E)-9-(8-nitrobenzo[a]xanthen-12-ylidene)xanthene-2-carbonitrile is N#Cc1ccc2c(c1)/C(=C1\c3cccc([N+](=O)[O-])c3Oc3ccc4ccccc4c31)c1ccccc1O2.
What is the InChIKey of (9E)-9-(8-nitrobenzo[a]xanthen-12-ylidene)xanthene-2-carbonitrile?
The InChIKey is IKUADLACUZSKDW-SJCQXOIGSA-N. The full InChI is InChI=1S/C31H16N2O4/c32-17-18-12-14-26-23(16-18)28(21-8-3-4-11-25(21)36-26)30-22-9-5-10-24(33(34)35)31(22)37-27-15-13-19-6-1-2-7-20(19)29(27)30/h1-16H/b30-28+.
What are the key properties of (9E)-9-(8-nitrobenzo[a]xanthen-12-ylidene)xanthene-2-carbonitrile?
(9E)-9-(8-nitrobenzo[a]xanthen-12-ylidene)xanthene-2-carbonitrile has a molecular weight of 480.48 g/mol, XLogP of 7.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9E)-9-(8-nitrobenzo[a]xanthen-12-ylidene)xanthene-2-carbonitrile is sourced from PubChem (CID 71623771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).