2-[3-[4,6-bis(4-bromophenyl)pyran-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium

C31H26Br2NO+ — CID 5063011

About 2-[3-[4,6-bis(4-bromophenyl)pyran-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium

2-[3-[4,6-bis(4-bromophenyl)pyran-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium (PubChem CID 5063011) has the molecular formula C31H26Br2NO+ and a molecular weight of 588.36 g/mol. Its IUPAC name is 2-[3-[4,6-bis(4-bromophenyl)pyran-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium.

Molecular Properties

• Compound Name: 2-[3-[4,6-bis(4-bromophenyl)pyran-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium
• PubChem CID: 5063011
• Molecular Formula: C31H26Br2NO+
• Molecular Weight: 588.36 g/mol
• Exact Mass: 586.04
• IUPAC Name: 2-[3-[4,6-bis(4-bromophenyl)pyran-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium
• SMILES: C[N+]1=C(C=CC=C2C=C(c3ccc(Br)cc3)C=C(c3ccc(Br)cc3)O2)C(C)(C)c2ccccc21
• InChI: InChI=1S/C31H26Br2NO/c1-31(2)27-8-4-5-9-28(27)34(3)30(31)10-6-7-26-19-23(21-11-15-24(32)16-12-21)20-29(35-26)22-13-17-25(33)18-14-22/h4-20H,1-3H3/q+1
• InChIKey: JWPZYJKJKUBVTI-UHFFFAOYSA-N
• XLogP: 8.81
• TPSA: 12.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.36
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[4,6-bis(4-bromophenyl)pyran-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium?

The IUPAC name of 2-[3-[4,6-bis(4-bromophenyl)pyran-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium (CID 5063011) is 2-[3-[4,6-bis(4-bromophenyl)pyran-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium.

What is the SMILES notation for 2-[3-[4,6-bis(4-bromophenyl)pyran-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium?

The canonical SMILES for 2-[3-[4,6-bis(4-bromophenyl)pyran-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium is C[N+]1=C(C=CC=C2C=C(c3ccc(Br)cc3)C=C(c3ccc(Br)cc3)O2)C(C)(C)c2ccccc21.

What is the InChIKey of 2-[3-[4,6-bis(4-bromophenyl)pyran-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium?

The InChIKey is JWPZYJKJKUBVTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26Br2NO/c1-31(2)27-8-4-5-9-28(27)34(3)30(31)10-6-7-26-19-23(21-11-15-24(32)16-12-21)20-29(35-26)22-13-17-25(33)18-14-22/h4-20H,1-3H3/q+1.

What are the key properties of 2-[3-[4,6-bis(4-bromophenyl)pyran-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium?

2-[3-[4,6-bis(4-bromophenyl)pyran-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium has a molecular weight of 588.36 g/mol, XLogP of 8.81, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4,6-bis(4-bromophenyl)pyran-2-ylidene]prop-1-enyl]-1,3,3-trimethylindol-1-ium is sourced from PubChem (CID 5063011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).