9-[4-(1-ethyl-3-prop-2-enylbenzimidazol-3-ium-2-yl)phenyl]carbazole bromide

C30H26BrN3 — CID 139222248

IUPAC9-[4-(1-ethyl-3-prop-2-enylbenzimidazol-3-ium-2-yl)phenyl]carbazole bromide
SMILESC=CC[n+]1c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)n(CC)c2ccccc21.[Br-]
InChIInChI=1S/C30H26N3.BrH/c1-3-21-32-29-16-10-9-15-28(29)31(4-2)30(32)22-17-19-23(20-18-22)33-26-13-7-5-11-24(26)25-12-6-8-14-27(25)33;/h3,5-20H,1,4,21H2,2H3;1H/q+1;/p-1
InChIKeyGTPVYRQXKLUNKB-UHFFFAOYSA-M
MW508.46 g/mol
LogP3.90
Rot. Bonds5

About 9-[4-(1-ethyl-3-prop-2-enylbenzimidazol-3-ium-2-yl)phenyl]carbazole bromide

9-[4-(1-ethyl-3-prop-2-enylbenzimidazol-3-ium-2-yl)phenyl]carbazole bromide (PubChem CID 139222248) has the molecular formula C30H26BrN3 and a molecular weight of 508.46 g/mol. Its IUPAC name is 9-[4-(1-ethyl-3-prop-2-enylbenzimidazol-3-ium-2-yl)phenyl]carbazole bromide.

Molecular Properties

Compound Name9-[4-(1-ethyl-3-prop-2-enylbenzimidazol-3-ium-2-yl)phenyl]carbazole bromide
PubChem CID139222248
Molecular FormulaC30H26BrN3
Molecular Weight508.46 g/mol
Exact Mass507.13
IUPAC Name9-[4-(1-ethyl-3-prop-2-enylbenzimidazol-3-ium-2-yl)phenyl]carbazole bromide
SMILESC=CC[n+]1c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)n(CC)c2ccccc21.[Br-]
InChIInChI=1S/C30H26N3.BrH/c1-3-21-32-29-16-10-9-15-28(29)31(4-2)30(32)22-17-19-23(20-18-22)33-26-13-7-5-11-24(26)25-12-6-8-14-27(25)33;/h3,5-20H,1,4,21H2,2H3;1H/q+1;/p-1
InChIKeyGTPVYRQXKLUNKB-UHFFFAOYSA-M
XLogP3.90
TPSA13.74 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.46
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-phenyl-3-prop-2-enylbenzimidazol-3-ium bromide
CID 139222238
9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole;ethane
CID 143126318
9-[4-[4-[4-[4-[4-(4-carbazol-9-ylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]carbazole
CID 118041201
9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazole
CID 135323607
10-(4-carbazol-9-ylphenyl)-23-ethyl-23-azahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(14),2,4,6,8(13),9,11,15,17,19,21,24-dodecaene
CID 89417758
3,9-bis(4-ethenylphenyl)carbazole
CID 154999846
N,4-bis(4-carbazol-9-ylphenyl)-N-[4-(4-carbazol-9-ylphenyl)phenyl]aniline
CID 20608008
3-fluoro-9-[4-[4-(3-fluorocarbazol-9-yl)phenyl]phenyl]carbazole
CID 23534181
3-[9-[4-(4-carbazol-9-ylphenyl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 90085403
5-phenyl-11-[4-(4-phenylphenyl)phenyl]indolo[3,2-b]carbazole
CID 142356573
3-carbazol-9-yl-9-[4-(4-phenylphenyl)phenyl]carbazole
CID 149208011
3-(4-carbazol-9-ylphenyl)-9-phenylcarbazole
CID 20685483

Frequently Asked Questions

What is the IUPAC name of 9-[4-(1-ethyl-3-prop-2-enylbenzimidazol-3-ium-2-yl)phenyl]carbazole bromide?
The IUPAC name of 9-[4-(1-ethyl-3-prop-2-enylbenzimidazol-3-ium-2-yl)phenyl]carbazole bromide (CID 139222248) is 9-[4-(1-ethyl-3-prop-2-enylbenzimidazol-3-ium-2-yl)phenyl]carbazole bromide.
What is the SMILES notation for 9-[4-(1-ethyl-3-prop-2-enylbenzimidazol-3-ium-2-yl)phenyl]carbazole bromide?
The canonical SMILES for 9-[4-(1-ethyl-3-prop-2-enylbenzimidazol-3-ium-2-yl)phenyl]carbazole bromide is C=CC[n+]1c(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)n(CC)c2ccccc21.[Br-].
What is the InChIKey of 9-[4-(1-ethyl-3-prop-2-enylbenzimidazol-3-ium-2-yl)phenyl]carbazole bromide?
The InChIKey is GTPVYRQXKLUNKB-UHFFFAOYSA-M. The full InChI is InChI=1S/C30H26N3.BrH/c1-3-21-32-29-16-10-9-15-28(29)31(4-2)30(32)22-17-19-23(20-18-22)33-26-13-7-5-11-24(26)25-12-6-8-14-27(25)33;/h3,5-20H,1,4,21H2,2H3;1H/q+1;/p-1.
What are the key properties of 9-[4-(1-ethyl-3-prop-2-enylbenzimidazol-3-ium-2-yl)phenyl]carbazole bromide?
9-[4-(1-ethyl-3-prop-2-enylbenzimidazol-3-ium-2-yl)phenyl]carbazole bromide has a molecular weight of 508.46 g/mol, XLogP of 3.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-(1-ethyl-3-prop-2-enylbenzimidazol-3-ium-2-yl)phenyl]carbazole bromide is sourced from PubChem (CID 139222248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).