1-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethyl-2-[3-[1-(3-methylbutyl)-3,3-bis(prop-2-enyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium

C43H45BrFN2+ — CID 90818111

About 1-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethyl-2-[3-[1-(3-methylbutyl)-3,3-bis(prop-2-enyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium

1-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethyl-2-[3-[1-(3-methylbutyl)-3,3-bis(prop-2-enyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium (PubChem CID 90818111) has the molecular formula C43H45BrFN2+ and a molecular weight of 688.75 g/mol. Its IUPAC name is 1-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethyl-2-[3-[1-(3-methylbutyl)-3,3-bis(prop-2-enyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium.

Molecular Properties

• Compound Name: 1-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethyl-2-[3-[1-(3-methylbutyl)-3,3-bis(prop-2-enyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium
• PubChem CID: 90818111
• Molecular Formula: C43H45BrFN2+
• Molecular Weight: 688.75 g/mol
• Exact Mass: 687.27
• IUPAC Name: 1-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethyl-2-[3-[1-(3-methylbutyl)-3,3-bis(prop-2-enyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium
• SMILES: C=CCC1(CC=C)C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)Cc2ccc(Br)cc2F)N(CCC(C)C)c2ccccc21
• InChI: InChI=1S/C43H45BrFN2/c1-7-25-43(26-8-2)35-16-11-12-17-37(35)47(27-24-30(3)4)40(43)19-13-18-39-42(5,29-32-20-22-33(44)28-36(32)45)41-34-15-10-9-14-31(34)21-23-38(41)46(39)6/h7-23,28,30H,1-2,24-27,29H2,3-6H3/q+1
• InChIKey: DIBKOUGFEMELHB-UHFFFAOYSA-N
• XLogP: 11.37
• TPSA: 6.25 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 11
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.75
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethyl-2-[3-[1-(3-methylbutyl)-3,3-bis(prop-2-enyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium?

The IUPAC name of 1-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethyl-2-[3-[1-(3-methylbutyl)-3,3-bis(prop-2-enyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium (CID 90818111) is 1-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethyl-2-[3-[1-(3-methylbutyl)-3,3-bis(prop-2-enyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium.

What is the SMILES notation for 1-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethyl-2-[3-[1-(3-methylbutyl)-3,3-bis(prop-2-enyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium?

The canonical SMILES for 1-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethyl-2-[3-[1-(3-methylbutyl)-3,3-bis(prop-2-enyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium is C=CCC1(CC=C)C(=CC=CC2=[N+](C)c3ccc4ccccc4c3C2(C)Cc2ccc(Br)cc2F)N(CCC(C)C)c2ccccc21.

What is the InChIKey of 1-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethyl-2-[3-[1-(3-methylbutyl)-3,3-bis(prop-2-enyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium?

The InChIKey is DIBKOUGFEMELHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H45BrFN2/c1-7-25-43(26-8-2)35-16-11-12-17-37(35)47(27-24-30(3)4)40(43)19-13-18-39-42(5,29-32-20-22-33(44)28-36(32)45)41-34-15-10-9-14-31(34)21-23-38(41)46(39)6/h7-23,28,30H,1-2,24-27,29H2,3-6H3/q+1.

What are the key properties of 1-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethyl-2-[3-[1-(3-methylbutyl)-3,3-bis(prop-2-enyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium?

1-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethyl-2-[3-[1-(3-methylbutyl)-3,3-bis(prop-2-enyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium has a molecular weight of 688.75 g/mol, XLogP of 11.37, 11 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4-bromo-2-fluorophenyl)methyl]-1,3-dimethyl-2-[3-[1-(3-methylbutyl)-3,3-bis(prop-2-enyl)indol-2-ylidene]prop-1-enyl]benzo[e]indol-3-ium is sourced from PubChem (CID 90818111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).