9-[2,6-difluoro-3,5-bis(3-methylbenzimidazol-3-ium-1-yl)phenyl]carbazole

C34H25F2N5+2 — CID 88866546

IUPAC9-[2,6-difluoro-3,5-bis(3-methylbenzimidazol-3-ium-1-yl)phenyl]carbazole
SMILESC[n+]1cn(-c2cc(-n3c[n+](C)c4ccccc43)c(F)c(-n3c4ccccc4c4ccccc43)c2F)c2ccccc21
InChIInChI=1S/C34H25F2N5/c1-37-20-39(28-17-9-7-15-26(28)37)30-19-31(40-21-38(2)27-16-8-10-18-29(27)40)33(36)34(32(30)35)41-24-13-5-3-11-22(24)23-12-4-6-14-25(23)41/h3-21H,1-2H3/q+2
InChIKeyLDMMGDSNYSYXNX-UHFFFAOYSA-N
MW541.61 g/mol
LogP6.60
Rot. Bonds3

About 9-[2,6-difluoro-3,5-bis(3-methylbenzimidazol-3-ium-1-yl)phenyl]carbazole

9-[2,6-difluoro-3,5-bis(3-methylbenzimidazol-3-ium-1-yl)phenyl]carbazole (PubChem CID 88866546) has the molecular formula C34H25F2N5+2 and a molecular weight of 541.61 g/mol. Its IUPAC name is 9-[2,6-difluoro-3,5-bis(3-methylbenzimidazol-3-ium-1-yl)phenyl]carbazole.

Molecular Properties

Compound Name9-[2,6-difluoro-3,5-bis(3-methylbenzimidazol-3-ium-1-yl)phenyl]carbazole
PubChem CID88866546
Molecular FormulaC34H25F2N5+2
Molecular Weight541.61 g/mol
Exact Mass541.21
IUPAC Name9-[2,6-difluoro-3,5-bis(3-methylbenzimidazol-3-ium-1-yl)phenyl]carbazole
SMILESC[n+]1cn(-c2cc(-n3c[n+](C)c4ccccc43)c(F)c(-n3c4ccccc4c4ccccc43)c2F)c2ccccc21
InChIInChI=1S/C34H25F2N5/c1-37-20-39(28-17-9-7-15-26(28)37)30-19-31(40-21-38(2)27-16-8-10-18-29(27)40)33(36)34(32(30)35)41-24-13-5-3-11-22(24)23-12-4-6-14-25(23)41/h3-21H,1-2H3/q+2
InChIKeyLDMMGDSNYSYXNX-UHFFFAOYSA-N
XLogP6.60
TPSA22.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.61
LogP ≤ 56.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 9-[2,6-difluoro-3,5-bis(3-methylbenzimidazol-3-ium-1-yl)phenyl]carbazole?
The IUPAC name of 9-[2,6-difluoro-3,5-bis(3-methylbenzimidazol-3-ium-1-yl)phenyl]carbazole (CID 88866546) is 9-[2,6-difluoro-3,5-bis(3-methylbenzimidazol-3-ium-1-yl)phenyl]carbazole.
What is the SMILES notation for 9-[2,6-difluoro-3,5-bis(3-methylbenzimidazol-3-ium-1-yl)phenyl]carbazole?
The canonical SMILES for 9-[2,6-difluoro-3,5-bis(3-methylbenzimidazol-3-ium-1-yl)phenyl]carbazole is C[n+]1cn(-c2cc(-n3c[n+](C)c4ccccc43)c(F)c(-n3c4ccccc4c4ccccc43)c2F)c2ccccc21.
What is the InChIKey of 9-[2,6-difluoro-3,5-bis(3-methylbenzimidazol-3-ium-1-yl)phenyl]carbazole?
The InChIKey is LDMMGDSNYSYXNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H25F2N5/c1-37-20-39(28-17-9-7-15-26(28)37)30-19-31(40-21-38(2)27-16-8-10-18-29(27)40)33(36)34(32(30)35)41-24-13-5-3-11-22(24)23-12-4-6-14-25(23)41/h3-21H,1-2H3/q+2.
What are the key properties of 9-[2,6-difluoro-3,5-bis(3-methylbenzimidazol-3-ium-1-yl)phenyl]carbazole?
9-[2,6-difluoro-3,5-bis(3-methylbenzimidazol-3-ium-1-yl)phenyl]carbazole has a molecular weight of 541.61 g/mol, XLogP of 6.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2,6-difluoro-3,5-bis(3-methylbenzimidazol-3-ium-1-yl)phenyl]carbazole is sourced from PubChem (CID 88866546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).