6-[2,6-bis(4-methylphenyl)-4-phenylpyridin-1-ium-1-yl]-1',3',3'-trimethyl-8-phenylspiro[chromene-2,2'-indole]

C50H43N2O+ — CID 10908923

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

6-[2,6-bis(4-methylphenyl)-4-phenylpyridin-1-ium-1-yl]-1',3',3'-trimethyl-8-phenylspiro[chromene-2,2'-indole] (PubChem CID 10908923) has the molecular formula C50H43N2O+ and a molecular weight of 687.91 g/mol. Its IUPAC name is 6-[2,6-bis(4-methylphenyl)-4-phenylpyridin-1-ium-1-yl]-1',3',3'-trimethyl-8-phenylspiro[chromene-2,2'-indole].

Molecular Properties

• Compound Name: 6-[2,6-bis(4-methylphenyl)-4-phenylpyridin-1-ium-1-yl]-1',3',3'-trimethyl-8-phenylspiro[chromene-2,2'-indole]
• PubChem CID: 10908923
• Molecular Formula: C50H43N2O+
• Molecular Weight: 687.91 g/mol
• Exact Mass: 687.34
• IUPAC Name: 6-[2,6-bis(4-methylphenyl)-4-phenylpyridin-1-ium-1-yl]-1',3',3'-trimethyl-8-phenylspiro[chromene-2,2'-indole]
• SMILES: Cc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(C)cc3)[n+]2-c2cc3c(c(-c4ccccc4)c2)OC2(C=C3)N(C)c3ccccc3C2(C)C)cc1
• InChI: InChI=1S/C50H43N2O/c1-34-20-24-38(25-21-34)46-31-41(36-14-8-6-9-15-36)32-47(39-26-22-35(2)23-27-39)52(46)42-30-40-28-29-50(49(3,4)44-18-12-13-19-45(44)51(50)5)53-48(40)43(33-42)37-16-10-7-11-17-37/h6-33H,1-5H3/q+1
• InChIKey: MDOBDGUBUQYRCQ-UHFFFAOYSA-N
• XLogP: 11.78
• TPSA: 16.35 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.91
LogP ≤ 5	11.78
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-[2,6-bis(4-methylphenyl)-4-phenylpyridin-1-ium-1-yl]-1',3',3'-trimethyl-8-phenylspiro[chromene-2,2'-indole]?

The IUPAC name of 6-[2,6-bis(4-methylphenyl)-4-phenylpyridin-1-ium-1-yl]-1',3',3'-trimethyl-8-phenylspiro[chromene-2,2'-indole] (CID 10908923) is 6-[2,6-bis(4-methylphenyl)-4-phenylpyridin-1-ium-1-yl]-1',3',3'-trimethyl-8-phenylspiro[chromene-2,2'-indole].

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

The canonical SMILES for 6-[2,6-bis(4-methylphenyl)-4-phenylpyridin-1-ium-1-yl]-1',3',3'-trimethyl-8-phenylspiro[chromene-2,2'-indole] is Cc1ccc(-c2cc(-c3ccccc3)cc(-c3ccc(C)cc3)[n+]2-c2cc3c(c(-c4ccccc4)c2)OC2(C=C3)N(C)c3ccccc3C2(C)C)cc1.

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

The InChIKey is MDOBDGUBUQYRCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H43N2O/c1-34-20-24-38(25-21-34)46-31-41(36-14-8-6-9-15-36)32-47(39-26-22-35(2)23-27-39)52(46)42-30-40-28-29-50(49(3,4)44-18-12-13-19-45(44)51(50)5)53-48(40)43(33-42)37-16-10-7-11-17-37/h6-33H,1-5H3/q+1.

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

6-[2,6-bis(4-methylphenyl)-4-phenylpyridin-1-ium-1-yl]-1',3',3'-trimethyl-8-phenylspiro[chromene-2,2'-indole] has a molecular weight of 687.91 g/mol, XLogP of 11.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2,6-bis(4-methylphenyl)-4-phenylpyridin-1-ium-1-yl]-1',3',3'-trimethyl-8-phenylspiro[chromene-2,2'-indole] is sourced from PubChem (CID 10908923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).