1-[5,7-di(propan-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-6-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium

C45H37N2O3+ — CID 169322423

IUPAC1-[5,7-di(propan-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-6-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1n(-c2c(C(C)C)cc3c(oc4c3ccc3c5ccccc5oc34)c2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C45H37N2O3/c1-24(2)32-23-33-31-22-21-30-28-14-8-12-18-37(28)49-43(30)44(31)50-42(33)38(25(3)4)40(32)47-35-16-10-9-15-34(35)46(6)45(47)39-26(5)19-20-29-27-13-7-11-17-36(27)48-41(29)39/h7-25H,1-6H3/q+1
InChIKeyJGYHOJDZBUXUII-UHFFFAOYSA-N
MW653.80 g/mol
LogP12.38
Rot. Bonds4

About 1-[5,7-di(propan-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-6-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium

1-[5,7-di(propan-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-6-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium (PubChem CID 169322423) has the molecular formula C45H37N2O3+ and a molecular weight of 653.80 g/mol. Its IUPAC name is 1-[5,7-di(propan-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-6-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium.

Molecular Properties

Compound Name1-[5,7-di(propan-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-6-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
PubChem CID169322423
Molecular FormulaC45H37N2O3+
Molecular Weight653.80 g/mol
Exact Mass653.28
IUPAC Name1-[5,7-di(propan-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-6-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
SMILESCc1ccc2c(oc3ccccc32)c1-c1n(-c2c(C(C)C)cc3c(oc4c3ccc3c5ccccc5oc34)c2C(C)C)c2ccccc2[n+]1C
InChIInChI=1S/C45H37N2O3/c1-24(2)32-23-33-31-22-21-30-28-14-8-12-18-37(28)49-43(30)44(31)50-42(33)38(25(3)4)40(32)47-35-16-10-9-15-34(35)46(6)45(47)39-26(5)19-20-29-27-13-7-11-17-36(27)48-41(29)39/h7-25H,1-6H3/q+1
InChIKeyJGYHOJDZBUXUII-UHFFFAOYSA-N
XLogP12.38
TPSA48.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.80
LogP ≤ 512.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[5,7-di(propan-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-6-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium with MolForge

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Related Compounds

1-[7,9-di(propan-2-yl)naphtho[1,2-b][1]benzofuran-8-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium
CID 169322370
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-methyldibenzofuran-4-yl)-3-[7-phenyl-1,3-di(propan-2-yl)dibenzofuran-2-yl]benzimidazol-1-ium
CID 169322435
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
2-(3,7-dimethyldibenzofuran-4-yl)-1-methyl-3-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 168730818
1-methyl-2-(3-methyldibenzofuran-4-yl)-3-[4-(4-phenylcyclohepta-1,3,6-trien-1-yl)-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 167387883
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-(8-tert-butyl-3-methyldibenzofuran-4-yl)-1-methyl-3-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-1-ium
CID 167338989
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
7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-c]pyridine
CID 158080256
1-[2,6-bis(2-deuteriopropan-2-yl)phenyl]-3-methyl-2-(3-methyl-7-phenyldibenzofuran-4-yl)benzimidazol-3-ium
CID 166563977
7-[3-methyl-2-(2-methylphenyl)benzimidazol-3-ium-1-yl]-6,8-di(propan-2-yl)-[1]benzofuro[2,3-b]pyridine
CID 158080257

Frequently Asked Questions

What is the IUPAC name of 1-[5,7-di(propan-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-6-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium?
The IUPAC name of 1-[5,7-di(propan-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-6-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium (CID 169322423) is 1-[5,7-di(propan-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-6-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium.
What is the SMILES notation for 1-[5,7-di(propan-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-6-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium?
The canonical SMILES for 1-[5,7-di(propan-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-6-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium is Cc1ccc2c(oc3ccccc32)c1-c1n(-c2c(C(C)C)cc3c(oc4c3ccc3c5ccccc5oc34)c2C(C)C)c2ccccc2[n+]1C.
What is the InChIKey of 1-[5,7-di(propan-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-6-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium?
The InChIKey is JGYHOJDZBUXUII-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H37N2O3/c1-24(2)32-23-33-31-22-21-30-28-14-8-12-18-37(28)49-43(30)44(31)50-42(33)38(25(3)4)40(32)47-35-16-10-9-15-34(35)46(6)45(47)39-26(5)19-20-29-27-13-7-11-17-36(27)48-41(29)39/h7-25H,1-6H3/q+1.
What are the key properties of 1-[5,7-di(propan-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-6-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium?
1-[5,7-di(propan-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-6-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium has a molecular weight of 653.80 g/mol, XLogP of 12.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5,7-di(propan-2-yl)-3,20-dioxapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4,6,8,11,14,16,18-nonaen-6-yl]-3-methyl-2-(3-methyldibenzofuran-4-yl)benzimidazol-3-ium is sourced from PubChem (CID 169322423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).