1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium

C54H40N4+2 — CID 123805851

IUPAC1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium
SMILESC[n+]1c(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5n(-c6ccccc6)c6ccccc6[n+]5C)cc4)c4ccccc34)cc2)n(-c2ccccc2)c2ccccc21
InChIInChI=1S/C54H40N4/c1-55-47-25-13-15-27-49(47)57(41-17-5-3-6-18-41)53(55)39-33-29-37(30-34-39)51-43-21-9-11-23-45(43)52(46-24-12-10-22-44(46)51)38-31-35-40(36-32-38)54-56(2)48-26-14-16-28-50(48)58(54)42-19-7-4-8-20-42/h3-36H,1-2H3/q+2
InChIKeyNHOIWWPMDBEFAF-UHFFFAOYSA-N
MW744.94 g/mol
LogP12.20
Rot. Bonds6

About 1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium

1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium (PubChem CID 123805851) has the molecular formula C54H40N4+2 and a molecular weight of 744.94 g/mol. Its IUPAC name is 1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium.

Molecular Properties

Compound Name1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium
PubChem CID123805851
Molecular FormulaC54H40N4+2
Molecular Weight744.94 g/mol
Exact Mass744.32
IUPAC Name1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium
SMILESC[n+]1c(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5n(-c6ccccc6)c6ccccc6[n+]5C)cc4)c4ccccc34)cc2)n(-c2ccccc2)c2ccccc21
InChIInChI=1S/C54H40N4/c1-55-47-25-13-15-27-49(47)57(41-17-5-3-6-18-41)53(55)39-33-29-37(30-34-39)51-43-21-9-11-23-45(43)52(46-24-12-10-22-44(46)51)38-31-35-40(36-32-38)54-56(2)48-26-14-16-28-50(48)58(54)42-19-7-4-8-20-42/h3-36H,1-2H3/q+2
InChIKeyNHOIWWPMDBEFAF-UHFFFAOYSA-N
XLogP12.20
TPSA17.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.94
LogP ≤ 512.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

9-phenyl-3-[4-[10-[4-(9-phenylcarbazol-3-yl)phenyl]anthracen-9-yl]phenyl]carbazole;9-phenyl-3-[4-[4-[10-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]anthracen-9-yl]phenyl]phenyl]carbazole
CID 158416546
1-methyl-2-(18-methyl-21-oxapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-19-yl)-3-[4-[4-(4-phenylphenyl)phenyl]phenyl]benzimidazol-1-ium
CID 167387993
9-[4-[10-[10-(4-carbazol-9-ylphenyl)anthracen-9-yl]anthracen-9-yl]phenyl]carbazole
CID 58971557
6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole
CID 157371212
2-(2,5-dimethyl-4-propan-2-ylphenyl)-1-methyl-3-phenylbenzimidazol-1-ium
CID 159100158
3-[10-(4-fluorophenyl)anthracen-9-yl]-9-phenylcarbazole
CID 170395491
9-phenyl-3-[9-(10-phenylanthracen-9-yl)carbazol-3-yl]carbazole
CID 168729215
3-(10-methylanthracen-9-yl)-9-phenylcarbazole
CID 121339805
1-methyl-2-(2-methyl-4-propan-2-ylphenyl)-3-(4-phenylphenyl)benzimidazol-1-ium
CID 160701777
6,8-bis(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1-N,1-N,3-N,3-N-tetraphenylpyrene-1,3-diamine
CID 90380674
2-[1-(2,6-diphenylphenyl)-3-methylpyrrol-2-yl]-1-methyl-3-phenylbenzimidazol-1-ium
CID 123703734
6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole
CID 157285324

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium?
The IUPAC name of 1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium (CID 123805851) is 1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium.
What is the SMILES notation for 1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium?
The canonical SMILES for 1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium is C[n+]1c(-c2ccc(-c3c4ccccc4c(-c4ccc(-c5n(-c6ccccc6)c6ccccc6[n+]5C)cc4)c4ccccc34)cc2)n(-c2ccccc2)c2ccccc21.
What is the InChIKey of 1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium?
The InChIKey is NHOIWWPMDBEFAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N4/c1-55-47-25-13-15-27-49(47)57(41-17-5-3-6-18-41)53(55)39-33-29-37(30-34-39)51-43-21-9-11-23-45(43)52(46-24-12-10-22-44(46)51)38-31-35-40(36-32-38)54-56(2)48-26-14-16-28-50(48)58(54)42-19-7-4-8-20-42/h3-36H,1-2H3/q+2.
What are the key properties of 1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium?
1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium has a molecular weight of 744.94 g/mol, XLogP of 12.20, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[4-[10-[4-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)phenyl]anthracen-9-yl]phenyl]-3-phenylbenzimidazol-1-ium is sourced from PubChem (CID 123805851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).