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-pyrazin-2-ylphenyl)phenyl]benzimidazol-1-ium

C45H31N4O+ — CID 167388191

IUPAC1-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-pyrazin-2-ylphenyl)phenyl]benzimidazol-1-ium
SMILESCc1ccc2c(oc3c4ccccc4c4ccccc4c23)c1-c1n(-c2ccc(-c3ccc(-c4cnccn4)cc3)cc2)c2ccccc2[n+]1C
InChIInChI=1S/C45H31N4O/c1-28-15-24-37-42-35-11-5-3-9-33(35)34-10-4-6-12-36(34)43(42)50-44(37)41(28)45-48(2)39-13-7-8-14-40(39)49(45)32-22-20-30(21-23-32)29-16-18-31(19-17-29)38-27-46-25-26-47-38/h3-27H,1-2H3/q+1
InChIKeyNXOWLWDBDGJMRF-UHFFFAOYSA-N
MW643.77 g/mol
LogP10.76
Rot. Bonds4

About 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-pyrazin-2-ylphenyl)phenyl]benzimidazol-1-ium

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-pyrazin-2-ylphenyl)phenyl]benzimidazol-1-ium (PubChem CID 167388191) has the molecular formula C45H31N4O+ and a molecular weight of 643.77 g/mol. Its IUPAC name is 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-pyrazin-2-ylphenyl)phenyl]benzimidazol-1-ium.

Molecular Properties

Compound Name1-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-pyrazin-2-ylphenyl)phenyl]benzimidazol-1-ium
PubChem CID167388191
Molecular FormulaC45H31N4O+
Molecular Weight643.77 g/mol
Exact Mass643.25
IUPAC Name1-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-pyrazin-2-ylphenyl)phenyl]benzimidazol-1-ium
SMILESCc1ccc2c(oc3c4ccccc4c4ccccc4c23)c1-c1n(-c2ccc(-c3ccc(-c4cnccn4)cc3)cc2)c2ccccc2[n+]1C
InChIInChI=1S/C45H31N4O/c1-28-15-24-37-42-35-11-5-3-9-33(35)34-10-4-6-12-36(34)43(42)50-44(37)41(28)45-48(2)39-13-7-8-14-40(39)49(45)32-22-20-30(21-23-32)29-16-18-31(19-17-29)38-27-46-25-26-47-38/h3-27H,1-2H3/q+1
InChIKeyNXOWLWDBDGJMRF-UHFFFAOYSA-N
XLogP10.76
TPSA47.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.77
LogP ≤ 510.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 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-pyrazin-2-ylphenyl)phenyl]benzimidazol-1-ium with MolForge

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Related Compounds

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
7-methyl-8-[1-methyl-3-[4-(4-pyrimidin-4-ylphenyl)phenyl]benzimidazol-1-ium-2-yl]-[1]benzofuro[2,3-b]pyridine
CID 167388050
6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole
CID 157371212
2-(2,6-dimethyl-4-phenylphenyl)-6-methyl-7-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-1,3-benzoxazole
CID 157371218
1-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-3-methyl-2-(9-methylnaphtho[1,2-b][1]benzofuran-10-yl)benzimidazol-3-ium
CID 167388148
1-dibenzofuran-3-yl-3-methyl-2-(6-methyl-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaen-5-yl)benzimidazol-3-ium
CID 169322329
5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-propan-2-yl-1,3-benzoxazole
CID 158935614
6-methyl-7-(1-methyl-3-phenylbenzimidazol-1-ium-2-yl)-1,3-benzoxazole
CID 157285324
1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium
CID 167339108
5-methyl-4-[1-methyl-3-(4-phenylphenyl)benzimidazol-1-ium-2-yl]-2-phenyl-1,3-benzoxazole
CID 158554098
1-[4-[4-(4,6-ditert-butyl-1,3,5-triazin-2-yl)phenyl]-2,6-di(propan-2-yl)phenyl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
CID 167339150
2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 168730818

Frequently Asked Questions

What is the IUPAC name of 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-pyrazin-2-ylphenyl)phenyl]benzimidazol-1-ium?
The IUPAC name of 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-pyrazin-2-ylphenyl)phenyl]benzimidazol-1-ium (CID 167388191) is 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-pyrazin-2-ylphenyl)phenyl]benzimidazol-1-ium.
What is the SMILES notation for 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-pyrazin-2-ylphenyl)phenyl]benzimidazol-1-ium?
The canonical SMILES for 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-pyrazin-2-ylphenyl)phenyl]benzimidazol-1-ium is Cc1ccc2c(oc3c4ccccc4c4ccccc4c23)c1-c1n(-c2ccc(-c3ccc(-c4cnccn4)cc3)cc2)c2ccccc2[n+]1C.
What is the InChIKey of 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-pyrazin-2-ylphenyl)phenyl]benzimidazol-1-ium?
The InChIKey is NXOWLWDBDGJMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H31N4O/c1-28-15-24-37-42-35-11-5-3-9-33(35)34-10-4-6-12-36(34)43(42)50-44(37)41(28)45-48(2)39-13-7-8-14-40(39)49(45)32-22-20-30(21-23-32)29-16-18-31(19-17-29)38-27-46-25-26-47-38/h3-27H,1-2H3/q+1.
What are the key properties of 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-pyrazin-2-ylphenyl)phenyl]benzimidazol-1-ium?
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-pyrazin-2-ylphenyl)phenyl]benzimidazol-1-ium has a molecular weight of 643.77 g/mol, XLogP of 10.76, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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-pyrazin-2-ylphenyl)phenyl]benzimidazol-1-ium is sourced from PubChem (CID 167388191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).