10-[3-(2,3-dimethylimidazol-3-ium-1-yl)phenyl]-2-(4-methoxyphenyl)-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene

C41H32N5O+ — CID 165164176

IUPAC10-[3-(2,3-dimethylimidazol-3-ium-1-yl)phenyl]-2-(4-methoxyphenyl)-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
SMILESCOc1ccc(-c2c3c4ccccc4n(-c4ccccc4)c3nc3c2c2ccccc2n3-c2cccc(-n3cc[n+](C)c3C)c2)cc1
InChIInChI=1S/C41H32N5O/c1-27-43(2)24-25-44(27)30-14-11-15-31(26-30)46-36-19-10-8-17-34(36)39-37(28-20-22-32(47-3)23-21-28)38-33-16-7-9-18-35(33)45(40(38)42-41(39)46)29-12-5-4-6-13-29/h4-26H,1-3H3/q+1
InChIKeyVLGDMNBIYBYZCW-UHFFFAOYSA-N
MW610.74 g/mol
LogP8.88
Rot. Bonds5

About 10-[3-(2,3-dimethylimidazol-3-ium-1-yl)phenyl]-2-(4-methoxyphenyl)-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene

10-[3-(2,3-dimethylimidazol-3-ium-1-yl)phenyl]-2-(4-methoxyphenyl)-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene (PubChem CID 165164176) has the molecular formula C41H32N5O+ and a molecular weight of 610.74 g/mol. Its IUPAC name is 10-[3-(2,3-dimethylimidazol-3-ium-1-yl)phenyl]-2-(4-methoxyphenyl)-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene.

Molecular Properties

Compound Name10-[3-(2,3-dimethylimidazol-3-ium-1-yl)phenyl]-2-(4-methoxyphenyl)-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
PubChem CID165164176
Molecular FormulaC41H32N5O+
Molecular Weight610.74 g/mol
Exact Mass610.26
IUPAC Name10-[3-(2,3-dimethylimidazol-3-ium-1-yl)phenyl]-2-(4-methoxyphenyl)-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene
SMILESCOc1ccc(-c2c3c4ccccc4n(-c4ccccc4)c3nc3c2c2ccccc2n3-c2cccc(-n3cc[n+](C)c3C)c2)cc1
InChIInChI=1S/C41H32N5O/c1-27-43(2)24-25-44(27)30-14-11-15-31(26-30)46-36-19-10-8-17-34(36)39-37(28-20-22-32(47-3)23-21-28)38-33-16-7-9-18-35(33)45(40(38)42-41(39)46)29-12-5-4-6-13-29/h4-26H,1-3H3/q+1
InChIKeyVLGDMNBIYBYZCW-UHFFFAOYSA-N
XLogP8.88
TPSA40.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.74
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 10-[3-(2,3-dimethylimidazol-3-ium-1-yl)phenyl]-2-(4-methoxyphenyl)-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene with MolForge

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Related Compounds

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CID 161371248
2-(4-methoxyphenyl)-10-[3-(2-methylphenyl)benzene-2-id-1-yl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene;platinum(2+)
CID 165164093
N-(4-methoxyphenyl)-N-[4-[4-(4-methoxy-N-(9-phenylcarbazol-3-yl)anilino)phenyl]phenyl]-9-phenylcarbazol-3-amine
CID 58651978
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6,18-dimethyl-10-[3-(3-methyl-2H-imidazol-3-ium-2-id-1-yl)phenyl]-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15(20),16,18-nonaene
CID 165164098
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Frequently Asked Questions

What is the IUPAC name of 10-[3-(2,3-dimethylimidazol-3-ium-1-yl)phenyl]-2-(4-methoxyphenyl)-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?
The IUPAC name of 10-[3-(2,3-dimethylimidazol-3-ium-1-yl)phenyl]-2-(4-methoxyphenyl)-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene (CID 165164176) is 10-[3-(2,3-dimethylimidazol-3-ium-1-yl)phenyl]-2-(4-methoxyphenyl)-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene.
What is the SMILES notation for 10-[3-(2,3-dimethylimidazol-3-ium-1-yl)phenyl]-2-(4-methoxyphenyl)-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?
The canonical SMILES for 10-[3-(2,3-dimethylimidazol-3-ium-1-yl)phenyl]-2-(4-methoxyphenyl)-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene is COc1ccc(-c2c3c4ccccc4n(-c4ccccc4)c3nc3c2c2ccccc2n3-c2cccc(-n3cc[n+](C)c3C)c2)cc1.
What is the InChIKey of 10-[3-(2,3-dimethylimidazol-3-ium-1-yl)phenyl]-2-(4-methoxyphenyl)-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?
The InChIKey is VLGDMNBIYBYZCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32N5O/c1-27-43(2)24-25-44(27)30-14-11-15-31(26-30)46-36-19-10-8-17-34(36)39-37(28-20-22-32(47-3)23-21-28)38-33-16-7-9-18-35(33)45(40(38)42-41(39)46)29-12-5-4-6-13-29/h4-26H,1-3H3/q+1.
What are the key properties of 10-[3-(2,3-dimethylimidazol-3-ium-1-yl)phenyl]-2-(4-methoxyphenyl)-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene?
10-[3-(2,3-dimethylimidazol-3-ium-1-yl)phenyl]-2-(4-methoxyphenyl)-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene has a molecular weight of 610.74 g/mol, XLogP of 8.88, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-(2,3-dimethylimidazol-3-ium-1-yl)phenyl]-2-(4-methoxyphenyl)-14-phenyl-10,12,14-triazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4,6,8,12,15,17,19-nonaene is sourced from PubChem (CID 165164176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).