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

C37H30N2O3 — CID 19084493

IUPAC1',3',3'-trimethyl-6-nitro-4',6',7'-triphenylspiro[chromene-2,2'-indole]
SMILESCN1c2c(-c3ccccc3)c(-c3ccccc3)cc(-c3ccccc3)c2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C37H30N2O3/c1-36(2)34-31(26-15-9-5-10-16-26)24-30(25-13-7-4-8-14-25)33(27-17-11-6-12-18-27)35(34)38(3)37(36)22-21-28-23-29(39(40)41)19-20-32(28)42-37/h4-24H,1-3H3
InChIKeyDQKKILYUKSGMFT-UHFFFAOYSA-N
MW550.66 g/mol
LogP9.13
Rot. Bonds4

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

1',3',3'-trimethyl-6-nitro-4',6',7'-triphenylspiro[chromene-2,2'-indole] (PubChem CID 19084493) has the molecular formula C37H30N2O3 and a molecular weight of 550.66 g/mol. Its IUPAC name is 1',3',3'-trimethyl-6-nitro-4',6',7'-triphenylspiro[chromene-2,2'-indole].

Molecular Properties

Compound Name1',3',3'-trimethyl-6-nitro-4',6',7'-triphenylspiro[chromene-2,2'-indole]
PubChem CID19084493
Molecular FormulaC37H30N2O3
Molecular Weight550.66 g/mol
Exact Mass550.23
IUPAC Name1',3',3'-trimethyl-6-nitro-4',6',7'-triphenylspiro[chromene-2,2'-indole]
SMILESCN1c2c(-c3ccccc3)c(-c3ccccc3)cc(-c3ccccc3)c2C(C)(C)C12C=Cc1cc([N+](=O)[O-])ccc1O2
InChIInChI=1S/C37H30N2O3/c1-36(2)34-31(26-15-9-5-10-16-26)24-30(25-13-7-4-8-14-25)33(27-17-11-6-12-18-27)35(34)38(3)37(36)22-21-28-23-29(39(40)41)19-20-32(28)42-37/h4-24H,1-3H3
InChIKeyDQKKILYUKSGMFT-UHFFFAOYSA-N
XLogP9.13
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.66
LogP ≤ 59.13
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',7'-triphenylspiro[chromene-2,2'-indole]?
The IUPAC name of 1',3',3'-trimethyl-6-nitro-4',6',7'-triphenylspiro[chromene-2,2'-indole] (CID 19084493) is 1',3',3'-trimethyl-6-nitro-4',6',7'-triphenylspiro[chromene-2,2'-indole].
What is the SMILES notation for 1',3',3'-trimethyl-6-nitro-4',6',7'-triphenylspiro[chromene-2,2'-indole]?
The canonical SMILES for 1',3',3'-trimethyl-6-nitro-4',6',7'-triphenylspiro[chromene-2,2'-indole] is CN1c2c(-c3ccccc3)c(-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',7'-triphenylspiro[chromene-2,2'-indole]?
The InChIKey is DQKKILYUKSGMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H30N2O3/c1-36(2)34-31(26-15-9-5-10-16-26)24-30(25-13-7-4-8-14-25)33(27-17-11-6-12-18-27)35(34)38(3)37(36)22-21-28-23-29(39(40)41)19-20-32(28)42-37/h4-24H,1-3H3.
What are the key properties of 1',3',3'-trimethyl-6-nitro-4',6',7'-triphenylspiro[chromene-2,2'-indole]?
1',3',3'-trimethyl-6-nitro-4',6',7'-triphenylspiro[chromene-2,2'-indole] has a molecular weight of 550.66 g/mol, XLogP of 9.13, 4 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',7'-triphenylspiro[chromene-2,2'-indole] is sourced from PubChem (CID 19084493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).