bis(2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]);6'-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]

C92H90FN6+3 — CID 161301341

About bis(2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]);6'-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]

bis(2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]);6'-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine] (PubChem CID 161301341) has the molecular formula C92H90FN6+3 and a molecular weight of 1298.77 g/mol. Its IUPAC name is bis(2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]);6'-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine].

Molecular Properties

• Compound Name: bis(2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]);6'-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]
• PubChem CID: 161301341
• Molecular Formula: C92H90FN6+3
• Molecular Weight: 1298.77 g/mol
• Exact Mass: 1297.72
• IUPAC Name: bis(2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]);6'-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]
• SMILES: Cc1ccc(-c2cc[n+](C)c(-c3cc4c(cc3C)C3(CCCC3)c3nc(C)ccc3-4)c2)cc1.Cc1ccc(-c2cc[n+](C)c(-c3cc4c(cc3C)C3(CCCC3)c3nc(C)ccc3-4)c2)cc1.Cc1ccc2c(n1)C1(CCCC1)c1cc(C)c(-c3cc(-c4ccc(F)cc4)cc[n+]3C)cc1-2
• InChI: InChI=1S/2C31H31N2.C30H28FN2/c2*1-20-7-10-23(11-8-20)24-13-16-33(4)29(18-24)26-19-27-25-12-9-22(3)32-30(25)31(14-5-6-15-31)28(27)17-21(26)2;1-19-16-27-26(24-11-6-20(2)32-29(24)30(27)13-4-5-14-30)18-25(19)28-17-22(12-15-33(28)3)21-7-9-23(31)10-8-21/h2*7-13,16-19H,5-6,14-15H2,1-4H3;6-12,15-18H,4-5,13-14H2,1-3H3/q3*+1
• InChIKey: YAGHLGCFEBVOSI-UHFFFAOYSA-N
• XLogP: 20.85
• TPSA: 50.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1298.77
LogP ≤ 5	20.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]);6'-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]?

The IUPAC name of bis(2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]);6'-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine] (CID 161301341) is bis(2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]);6'-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine].

What is the SMILES notation for bis(2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]);6'-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]?

The canonical SMILES for bis(2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]);6'-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine] is Cc1ccc(-c2cc[n+](C)c(-c3cc4c(cc3C)C3(CCCC3)c3nc(C)ccc3-4)c2)cc1.Cc1ccc(-c2cc[n+](C)c(-c3cc4c(cc3C)C3(CCCC3)c3nc(C)ccc3-4)c2)cc1.Cc1ccc2c(n1)C1(CCCC1)c1cc(C)c(-c3cc(-c4ccc(F)cc4)cc[n+]3C)cc1-2.

What is the InChIKey of bis(2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]);6'-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]?

The InChIKey is YAGHLGCFEBVOSI-UHFFFAOYSA-N. The full InChI is InChI=1S/2C31H31N2.C30H28FN2/c2*1-20-7-10-23(11-8-20)24-13-16-33(4)29(18-24)26-19-27-25-12-9-22(3)32-30(25)31(14-5-6-15-31)28(27)17-21(26)2;1-19-16-27-26(24-11-6-20(2)32-29(24)30(27)13-4-5-14-30)18-25(19)28-17-22(12-15-33(28)3)21-7-9-23(31)10-8-21/h2*7-13,16-19H,5-6,14-15H2,1-4H3;6-12,15-18H,4-5,13-14H2,1-3H3/q3*+1.

What are the key properties of bis(2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]);6'-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]?

bis(2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]);6'-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine] has a molecular weight of 1298.77 g/mol, XLogP of 20.85, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2',7'-dimethyl-6'-[1-methyl-4-(4-methylphenyl)pyridin-1-ium-2-yl]spiro[cyclopentane-1,9'-indeno[2,1-b]pyridine]);6'-[4-(4-fluorophenyl)-1-methylpyridin-1-ium-2-yl]-2',7'-dimethylspiro[cyclopentane-1,9'-indeno[2,1-b]pyridine] is sourced from PubChem (CID 161301341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).