1',3',3'-trimethyl-6-nitro-4',6'-diphenylspiro[chromene-2,2'-indole]

C31H26N2O3 — CID 19084090

IUPAC1',3',3'-trimethyl-6-nitro-4',6'-diphenylspiro[chromene-2,2'-indole]
SMILESCN1c2cc(-c3ccccc3)cc(-c3ccccc3)c2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C31H26N2O3/c1-30(2)29-26(22-12-8-5-9-13-22)19-24(21-10-6-4-7-11-21)20-27(29)32(3)31(30)17-16-23-18-25(33(34)35)14-15-28(23)36-31/h4-20H,1-3H3
InChIKeyZGDCYLJZJSJFJR-UHFFFAOYSA-N
MW474.56 g/mol
LogP7.46
Rot. Bonds3

About 1',3',3'-trimethyl-6-nitro-4',6'-diphenylspiro[chromene-2,2'-indole]

1',3',3'-trimethyl-6-nitro-4',6'-diphenylspiro[chromene-2,2'-indole] (PubChem CID 19084090) has the molecular formula C31H26N2O3 and a molecular weight of 474.56 g/mol. Its IUPAC name is 1',3',3'-trimethyl-6-nitro-4',6'-diphenylspiro[chromene-2,2'-indole].

Molecular Properties

Compound Name1',3',3'-trimethyl-6-nitro-4',6'-diphenylspiro[chromene-2,2'-indole]
PubChem CID19084090
Molecular FormulaC31H26N2O3
Molecular Weight474.56 g/mol
Exact Mass474.19
IUPAC Name1',3',3'-trimethyl-6-nitro-4',6'-diphenylspiro[chromene-2,2'-indole]
SMILESCN1c2cc(-c3ccccc3)cc(-c3ccccc3)c2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C31H26N2O3/c1-30(2)29-26(22-12-8-5-9-13-22)19-24(21-10-6-4-7-11-21)20-27(29)32(3)31(30)17-16-23-18-25(33(34)35)14-15-28(23)36-31/h4-20H,1-3H3
InChIKeyZGDCYLJZJSJFJR-UHFFFAOYSA-N
XLogP7.46
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 57.46
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1',3',3'-trimethyl-6-nitro-4',6'-diphenylspiro[chromene-2,2'-indole]?
The IUPAC name of 1',3',3'-trimethyl-6-nitro-4',6'-diphenylspiro[chromene-2,2'-indole] (CID 19084090) is 1',3',3'-trimethyl-6-nitro-4',6'-diphenylspiro[chromene-2,2'-indole].
What is the SMILES notation for 1',3',3'-trimethyl-6-nitro-4',6'-diphenylspiro[chromene-2,2'-indole]?
The canonical SMILES for 1',3',3'-trimethyl-6-nitro-4',6'-diphenylspiro[chromene-2,2'-indole] is CN1c2cc(-c3ccccc3)cc(-c3ccccc3)c2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2.
What is the InChIKey of 1',3',3'-trimethyl-6-nitro-4',6'-diphenylspiro[chromene-2,2'-indole]?
The InChIKey is ZGDCYLJZJSJFJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O3/c1-30(2)29-26(22-12-8-5-9-13-22)19-24(21-10-6-4-7-11-21)20-27(29)32(3)31(30)17-16-23-18-25(33(34)35)14-15-28(23)36-31/h4-20H,1-3H3.
What are the key properties of 1',3',3'-trimethyl-6-nitro-4',6'-diphenylspiro[chromene-2,2'-indole]?
1',3',3'-trimethyl-6-nitro-4',6'-diphenylspiro[chromene-2,2'-indole] has a molecular weight of 474.56 g/mol, XLogP of 7.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1',3',3'-trimethyl-6-nitro-4',6'-diphenylspiro[chromene-2,2'-indole] is sourced from PubChem (CID 19084090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).