7,20,20-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene

C47H44N3O+ — CID 176823840

IUPAC7,20,20-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
SMILESCc1ccc2c(oc3cc4c(nc32)C(C)(C)c2ccccc2-4)c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C47H44N3O/c1-27(2)34-24-31(30-16-10-9-11-17-30)25-35(28(3)4)43(34)50-39-21-15-14-20-38(39)49(8)46(50)41-29(5)22-23-33-42-40(51-44(33)41)26-36-32-18-12-13-19-37(32)47(6,7)45(36)48-42/h9-28H,1-8H3/q+1
InChIKeyBZPUELGARVGSJE-UHFFFAOYSA-N
MW666.89 g/mol
LogP11.94
Rot. Bonds5

About 7,20,20-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene

7,20,20-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene (PubChem CID 176823840) has the molecular formula C47H44N3O+ and a molecular weight of 666.89 g/mol. Its IUPAC name is 7,20,20-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene.

Molecular Properties

Compound Name7,20,20-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
PubChem CID176823840
Molecular FormulaC47H44N3O+
Molecular Weight666.89 g/mol
Exact Mass666.35
IUPAC Name7,20,20-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene
SMILESCc1ccc2c(oc3cc4c(nc32)C(C)(C)c2ccccc2-4)c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C47H44N3O/c1-27(2)34-24-31(30-16-10-9-11-17-30)25-35(28(3)4)43(34)50-39-21-15-14-20-38(39)49(8)46(50)41-29(5)22-23-33-42-40(51-44(33)41)26-36-32-18-12-13-19-37(32)47(6,7)45(36)48-42/h9-28H,1-8H3/q+1
InChIKeyBZPUELGARVGSJE-UHFFFAOYSA-N
XLogP11.94
TPSA34.84 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.89
LogP ≤ 511.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 7,20,20-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene with MolForge

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Related Compounds

2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 168730818
2-(8-tert-butyl-3-methyldibenzofuran-4-yl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 167338989
7-methyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-10-oxa-12-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4(9),5,7,12,14,16,18,20-decaene
CID 176823826
1-methyl-2-(3,3,6,6,20-pentamethyl-23-oxahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),8,10,12,14,16(24),17(22),18,20-decaen-21-yl)-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 176822532
6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-17-(trideuteriomethyl)-9,20-dioxa-18-azapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3(8),4,6,11,14(19),15,17-nonaene
CID 176823151
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-[7-[2,6-bis(2-deuteriopropan-2-yl)-4-phenylphenyl]-3-methyldibenzofuran-4-yl]-1-[4-deuterio-2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methylbenzimidazol-3-ium
CID 164760346
1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[6-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium
CID 169322340
1-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)-3-(2,4,6-triphenylphenyl)benzimidazol-1-ium
CID 167339108
6-methyl-7-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-12-(trideuteriomethyl)-9-oxa-11-azapentacyclo[11.8.0.02,10.03,8.016,21]henicosa-1,3(8),4,6,10,12,14,16,18,20-decaene
CID 176823410
8-methyl-9-[1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]dibenzofuran-3-carbonitrile
CID 167388134
1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]-5-(trideuteriomethyl)benzimidazol-1-ium
CID 172541917

Frequently Asked Questions

What is the IUPAC name of 7,20,20-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene?
The IUPAC name of 7,20,20-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene (CID 176823840) is 7,20,20-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene.
What is the SMILES notation for 7,20,20-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene?
The canonical SMILES for 7,20,20-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene is Cc1ccc2c(oc3cc4c(nc32)C(C)(C)c2ccccc2-4)c1-c1n(-c2c(C(C)C)cc(-c3ccccc3)cc2C(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 7,20,20-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene?
The InChIKey is BZPUELGARVGSJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H44N3O/c1-27(2)34-24-31(30-16-10-9-11-17-30)25-35(28(3)4)43(34)50-39-21-15-14-20-38(39)49(8)46(50)41-29(5)22-23-33-42-40(51-44(33)41)26-36-32-18-12-13-19-37(32)47(6,7)45(36)48-42/h9-28H,1-8H3/q+1.
What are the key properties of 7,20,20-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene?
7,20,20-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene has a molecular weight of 666.89 g/mol, XLogP of 11.94, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7,20,20-trimethyl-8-[1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium-2-yl]-10-oxa-2-azapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaene is sourced from PubChem (CID 176823840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).