6-[4-(4-chlorophenyl)-2,6-diphenylpyridin-1-ium-1-yl]-1',3',3'-trimethyl-8-phenylspiro[chromene-2,2'-indole]

C48H38ClN2O+ — CID 11125649

About 6-[4-(4-chlorophenyl)-2,6-diphenylpyridin-1-ium-1-yl]-1',3',3'-trimethyl-8-phenylspiro[chromene-2,2'-indole]

6-[4-(4-chlorophenyl)-2,6-diphenylpyridin-1-ium-1-yl]-1',3',3'-trimethyl-8-phenylspiro[chromene-2,2'-indole] (PubChem CID 11125649) has the molecular formula C48H38ClN2O+ and a molecular weight of 694.30 g/mol. Its IUPAC name is 6-[4-(4-chlorophenyl)-2,6-diphenylpyridin-1-ium-1-yl]-1',3',3'-trimethyl-8-phenylspiro[chromene-2,2'-indole].

Molecular Properties

• Compound Name: 6-[4-(4-chlorophenyl)-2,6-diphenylpyridin-1-ium-1-yl]-1',3',3'-trimethyl-8-phenylspiro[chromene-2,2'-indole]
• PubChem CID: 11125649
• Molecular Formula: C48H38ClN2O+
• Molecular Weight: 694.30 g/mol
• Exact Mass: 693.27
• IUPAC Name: 6-[4-(4-chlorophenyl)-2,6-diphenylpyridin-1-ium-1-yl]-1',3',3'-trimethyl-8-phenylspiro[chromene-2,2'-indole]
• SMILES: CN1c2ccccc2C(C)(C)C12C=Cc1cc(-[n+]3c(-c4ccccc4)cc(-c4ccc(Cl)cc4)cc3-c3ccccc3)cc(-c3ccccc3)c1O2
• InChI: InChI=1S/C48H38ClN2O/c1-47(2)42-21-13-14-22-43(42)50(3)48(47)28-27-37-29-40(32-41(46(37)52-48)34-15-7-4-8-16-34)51-44(35-17-9-5-10-18-35)30-38(33-23-25-39(49)26-24-33)31-45(51)36-19-11-6-12-20-36/h4-32H,1-3H3/q+1
• InChIKey: JWNDQZUNMYJWED-UHFFFAOYSA-N
• XLogP: 11.81
• TPSA: 16.35 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.30
LogP ≤ 5	11.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-chlorophenyl)-2,6-diphenylpyridin-1-ium-1-yl]-1',3',3'-trimethyl-8-phenylspiro[chromene-2,2'-indole]?

The IUPAC name of 6-[4-(4-chlorophenyl)-2,6-diphenylpyridin-1-ium-1-yl]-1',3',3'-trimethyl-8-phenylspiro[chromene-2,2'-indole] (CID 11125649) is 6-[4-(4-chlorophenyl)-2,6-diphenylpyridin-1-ium-1-yl]-1',3',3'-trimethyl-8-phenylspiro[chromene-2,2'-indole].

What is the SMILES notation for 6-[4-(4-chlorophenyl)-2,6-diphenylpyridin-1-ium-1-yl]-1',3',3'-trimethyl-8-phenylspiro[chromene-2,2'-indole]?

The canonical SMILES for 6-[4-(4-chlorophenyl)-2,6-diphenylpyridin-1-ium-1-yl]-1',3',3'-trimethyl-8-phenylspiro[chromene-2,2'-indole] is CN1c2ccccc2C(C)(C)C12C=Cc1cc(-[n+]3c(-c4ccccc4)cc(-c4ccc(Cl)cc4)cc3-c3ccccc3)cc(-c3ccccc3)c1O2.

What is the InChIKey of 6-[4-(4-chlorophenyl)-2,6-diphenylpyridin-1-ium-1-yl]-1',3',3'-trimethyl-8-phenylspiro[chromene-2,2'-indole]?

The InChIKey is JWNDQZUNMYJWED-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H38ClN2O/c1-47(2)42-21-13-14-22-43(42)50(3)48(47)28-27-37-29-40(32-41(46(37)52-48)34-15-7-4-8-16-34)51-44(35-17-9-5-10-18-35)30-38(33-23-25-39(49)26-24-33)31-45(51)36-19-11-6-12-20-36/h4-32H,1-3H3/q+1.

What are the key properties of 6-[4-(4-chlorophenyl)-2,6-diphenylpyridin-1-ium-1-yl]-1',3',3'-trimethyl-8-phenylspiro[chromene-2,2'-indole]?

6-[4-(4-chlorophenyl)-2,6-diphenylpyridin-1-ium-1-yl]-1',3',3'-trimethyl-8-phenylspiro[chromene-2,2'-indole] has a molecular weight of 694.30 g/mol, XLogP of 11.81, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-(4-chlorophenyl)-2,6-diphenylpyridin-1-ium-1-yl]-1',3',3'-trimethyl-8-phenylspiro[chromene-2,2'-indole] is sourced from PubChem (CID 11125649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).