5,7-dimethoxy-1',3',3'-trimethyl-6-nitro-4',6',7'-triphenylspiro[chromene-2,2'-indole]

C39H34N2O5 — CID 19084426

IUPAC5,7-dimethoxy-1',3',3'-trimethyl-6-nitro-4',6',7'-triphenylspiro[chromene-2,2'-indole]
SMILESCOc1cc2c(c(OC)c1[N+](=O)[O-])C=CC1(O2)N(C)c2c(-c3ccccc3)c(-c3ccccc3)cc(-c3ccccc3)c2C1(C)C
InChIInChI=1S/C39H34N2O5/c1-38(2)34-30(26-17-11-7-12-18-26)23-29(25-15-9-6-10-16-25)33(27-19-13-8-14-20-27)36(34)40(3)39(38)22-21-28-31(46-39)24-32(44-4)35(41(42)43)37(28)45-5/h6-24H,1-5H3
InChIKeyINGZSVCVMLSPDP-UHFFFAOYSA-N
MW610.71 g/mol
LogP9.14
Rot. Bonds6

About 5,7-dimethoxy-1',3',3'-trimethyl-6-nitro-4',6',7'-triphenylspiro[chromene-2,2'-indole]

5,7-dimethoxy-1',3',3'-trimethyl-6-nitro-4',6',7'-triphenylspiro[chromene-2,2'-indole] (PubChem CID 19084426) has the molecular formula C39H34N2O5 and a molecular weight of 610.71 g/mol. Its IUPAC name is 5,7-dimethoxy-1',3',3'-trimethyl-6-nitro-4',6',7'-triphenylspiro[chromene-2,2'-indole].

Molecular Properties

Compound Name5,7-dimethoxy-1',3',3'-trimethyl-6-nitro-4',6',7'-triphenylspiro[chromene-2,2'-indole]
PubChem CID19084426
Molecular FormulaC39H34N2O5
Molecular Weight610.71 g/mol
Exact Mass610.25
IUPAC Name5,7-dimethoxy-1',3',3'-trimethyl-6-nitro-4',6',7'-triphenylspiro[chromene-2,2'-indole]
SMILESCOc1cc2c(c(OC)c1[N+](=O)[O-])C=CC1(O2)N(C)c2c(-c3ccccc3)c(-c3ccccc3)cc(-c3ccccc3)c2C1(C)C
InChIInChI=1S/C39H34N2O5/c1-38(2)34-30(26-17-11-7-12-18-26)23-29(25-15-9-6-10-16-25)33(27-19-13-8-14-20-27)36(34)40(3)39(38)22-21-28-31(46-39)24-32(44-4)35(41(42)43)37(28)45-5/h6-24H,1-5H3
InChIKeyINGZSVCVMLSPDP-UHFFFAOYSA-N
XLogP9.14
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 59.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 5,7-dimethoxy-1',3',3'-trimethyl-6-nitro-4',6',7'-triphenylspiro[chromene-2,2'-indole]?
The IUPAC name of 5,7-dimethoxy-1',3',3'-trimethyl-6-nitro-4',6',7'-triphenylspiro[chromene-2,2'-indole] (CID 19084426) is 5,7-dimethoxy-1',3',3'-trimethyl-6-nitro-4',6',7'-triphenylspiro[chromene-2,2'-indole].
What is the SMILES notation for 5,7-dimethoxy-1',3',3'-trimethyl-6-nitro-4',6',7'-triphenylspiro[chromene-2,2'-indole]?
The canonical SMILES for 5,7-dimethoxy-1',3',3'-trimethyl-6-nitro-4',6',7'-triphenylspiro[chromene-2,2'-indole] is COc1cc2c(c(OC)c1[N+](=O)[O-])C=CC1(O2)N(C)c2c(-c3ccccc3)c(-c3ccccc3)cc(-c3ccccc3)c2C1(C)C.
What is the InChIKey of 5,7-dimethoxy-1',3',3'-trimethyl-6-nitro-4',6',7'-triphenylspiro[chromene-2,2'-indole]?
The InChIKey is INGZSVCVMLSPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34N2O5/c1-38(2)34-30(26-17-11-7-12-18-26)23-29(25-15-9-6-10-16-25)33(27-19-13-8-14-20-27)36(34)40(3)39(38)22-21-28-31(46-39)24-32(44-4)35(41(42)43)37(28)45-5/h6-24H,1-5H3.
What are the key properties of 5,7-dimethoxy-1',3',3'-trimethyl-6-nitro-4',6',7'-triphenylspiro[chromene-2,2'-indole]?
5,7-dimethoxy-1',3',3'-trimethyl-6-nitro-4',6',7'-triphenylspiro[chromene-2,2'-indole] has a molecular weight of 610.71 g/mol, XLogP of 9.14, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethoxy-1',3',3'-trimethyl-6-nitro-4',6',7'-triphenylspiro[chromene-2,2'-indole] is sourced from PubChem (CID 19084426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).