13-(2,6-dimethylphenyl)-4,4-diethyl-5-[1-ethyl-1-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-5,5,6,6,7,7-hexamethyl-2,3-dihydrocyclopenta[f]benzimidazol-1-ium-2-yl]-5-methyl-13-aza-3-azoniapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-2(14),3(12),6,8,10-pentaene

C63H84N4+2 — CID 123930739

IUPAC13-(2,6-dimethylphenyl)-4,4-diethyl-5-[1-ethyl-1-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-5,5,6,6,7,7-hexamethyl-2,3-dihydrocyclopenta[f]benzimidazol-1-ium-2-yl]-5-methyl-13-aza-3-azoniapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-2(14),3(12),6,8,10-pentaene
SMILESCCC1(CC)[n+]2c3c(n(-c4c(C)cccc4C)c2-c2ccccc2C1(C)C1Nc2cc4c(cc2[N+]1(CC)c1cc2c(cc1C)C(C)(C)C(C)(C)C2(C)C)C(C)(C)C(C)(C)C4(C)C)C1CCC3C1
InChIInChI=1S/C63H84N4/c1-20-63(21-2)62(19,43-29-24-23-28-42(43)54-65(51-37(4)26-25-27-38(51)5)52-40-30-31-41(33-40)53(52)66(54)63)55-64-48-34-45-47(59(13,14)61(17,18)57(45,9)10)36-50(48)67(55,22-3)49-35-46-44(32-39(49)6)56(7,8)60(15,16)58(46,11)12/h23-29,32,34-36,40-41,55,64H,20-22,30-31,33H2,1-19H3/q+2
InChIKeyOYNLSJBPENSZRP-UHFFFAOYSA-N
MW897.39 g/mol
LogP15.81
Rot. Bonds6

About 13-(2,6-dimethylphenyl)-4,4-diethyl-5-[1-ethyl-1-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-5,5,6,6,7,7-hexamethyl-2,3-dihydrocyclopenta[f]benzimidazol-1-ium-2-yl]-5-methyl-13-aza-3-azoniapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-2(14),3(12),6,8,10-pentaene

13-(2,6-dimethylphenyl)-4,4-diethyl-5-[1-ethyl-1-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-5,5,6,6,7,7-hexamethyl-2,3-dihydrocyclopenta[f]benzimidazol-1-ium-2-yl]-5-methyl-13-aza-3-azoniapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-2(14),3(12),6,8,10-pentaene (PubChem CID 123930739) has the molecular formula C63H84N4+2 and a molecular weight of 897.39 g/mol. Its IUPAC name is 13-(2,6-dimethylphenyl)-4,4-diethyl-5-[1-ethyl-1-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-5,5,6,6,7,7-hexamethyl-2,3-dihydrocyclopenta[f]benzimidazol-1-ium-2-yl]-5-methyl-13-aza-3-azoniapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-2(14),3(12),6,8,10-pentaene.

Molecular Properties

Compound Name13-(2,6-dimethylphenyl)-4,4-diethyl-5-[1-ethyl-1-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-5,5,6,6,7,7-hexamethyl-2,3-dihydrocyclopenta[f]benzimidazol-1-ium-2-yl]-5-methyl-13-aza-3-azoniapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-2(14),3(12),6,8,10-pentaene
PubChem CID123930739
Molecular FormulaC63H84N4+2
Molecular Weight897.39 g/mol
Exact Mass896.67
IUPAC Name13-(2,6-dimethylphenyl)-4,4-diethyl-5-[1-ethyl-1-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-5,5,6,6,7,7-hexamethyl-2,3-dihydrocyclopenta[f]benzimidazol-1-ium-2-yl]-5-methyl-13-aza-3-azoniapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-2(14),3(12),6,8,10-pentaene
SMILESCCC1(CC)[n+]2c3c(n(-c4c(C)cccc4C)c2-c2ccccc2C1(C)C1Nc2cc4c(cc2[N+]1(CC)c1cc2c(cc1C)C(C)(C)C(C)(C)C2(C)C)C(C)(C)C(C)(C)C4(C)C)C1CCC3C1
InChIInChI=1S/C63H84N4/c1-20-63(21-2)62(19,43-29-24-23-28-42(43)54-65(51-37(4)26-25-27-38(51)5)52-40-30-31-41(33-40)53(52)66(54)63)55-64-48-34-45-47(59(13,14)61(17,18)57(45,9)10)36-50(48)67(55,22-3)49-35-46-44(32-39(49)6)56(7,8)60(15,16)58(46,11)12/h23-29,32,34-36,40-41,55,64H,20-22,30-31,33H2,1-19H3/q+2
InChIKeyOYNLSJBPENSZRP-UHFFFAOYSA-N
XLogP15.81
TPSA20.84 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500897.39
LogP ≤ 515.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze 13-(2,6-dimethylphenyl)-4,4-diethyl-5-[1-ethyl-1-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-5,5,6,6,7,7-hexamethyl-2,3-dihydrocyclopenta[f]benzimidazol-1-ium-2-yl]-5-methyl-13-aza-3-azoniapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-2(14),3(12),6,8,10-pentaene with MolForge

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Related Compounds

15-(2,6-dimethylphenyl)-6,7-diethyl-6,7-dimethyl-15-aza-5-azoniahexacyclo[17.3.2.02,18.04,16.05,14.08,13]tetracosa-2,4(16),5(14),8,10,12,17-heptaene
CID 123902878
9,9-diethyl-4-methylfluorene
CID 145474512
9-ethyl-4,9-dimethylfluorene
CID 145360802
4'-methyl-9,9'-spirobi[fluorene]
CID 91359179
4',9,9-trimethylspiro[anthracene-10,9'-fluorene]
CID 142504465
4-methyl-9,9-diphenylfluorene
CID 123595050
ethane;4,9,9-trimethylfluorene
CID 123917181
9,9,18,18,27,27-hexaethyl-6-methylheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene
CID 163799471
4-methyl-9-(2-methylphenyl)-9-phenylfluorene
CID 145360950
9-methyl-9-[2-(2-methylphenyl)phenyl]fluorene;propane
CID 142961405
1,4,4,5,5,9-hexamethyl-3-phenylpyrrolo[1,2-a]quinoline
CID 164734136
4-cyclopropyl-5-methyl-1,3-dihydroquinoxalin-2-one
CID 115554224

Frequently Asked Questions

What is the IUPAC name of 13-(2,6-dimethylphenyl)-4,4-diethyl-5-[1-ethyl-1-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-5,5,6,6,7,7-hexamethyl-2,3-dihydrocyclopenta[f]benzimidazol-1-ium-2-yl]-5-methyl-13-aza-3-azoniapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-2(14),3(12),6,8,10-pentaene?
The IUPAC name of 13-(2,6-dimethylphenyl)-4,4-diethyl-5-[1-ethyl-1-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-5,5,6,6,7,7-hexamethyl-2,3-dihydrocyclopenta[f]benzimidazol-1-ium-2-yl]-5-methyl-13-aza-3-azoniapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-2(14),3(12),6,8,10-pentaene (CID 123930739) is 13-(2,6-dimethylphenyl)-4,4-diethyl-5-[1-ethyl-1-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-5,5,6,6,7,7-hexamethyl-2,3-dihydrocyclopenta[f]benzimidazol-1-ium-2-yl]-5-methyl-13-aza-3-azoniapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-2(14),3(12),6,8,10-pentaene.
What is the SMILES notation for 13-(2,6-dimethylphenyl)-4,4-diethyl-5-[1-ethyl-1-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-5,5,6,6,7,7-hexamethyl-2,3-dihydrocyclopenta[f]benzimidazol-1-ium-2-yl]-5-methyl-13-aza-3-azoniapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-2(14),3(12),6,8,10-pentaene?
The canonical SMILES for 13-(2,6-dimethylphenyl)-4,4-diethyl-5-[1-ethyl-1-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-5,5,6,6,7,7-hexamethyl-2,3-dihydrocyclopenta[f]benzimidazol-1-ium-2-yl]-5-methyl-13-aza-3-azoniapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-2(14),3(12),6,8,10-pentaene is CCC1(CC)[n+]2c3c(n(-c4c(C)cccc4C)c2-c2ccccc2C1(C)C1Nc2cc4c(cc2[N+]1(CC)c1cc2c(cc1C)C(C)(C)C(C)(C)C2(C)C)C(C)(C)C(C)(C)C4(C)C)C1CCC3C1.
What is the InChIKey of 13-(2,6-dimethylphenyl)-4,4-diethyl-5-[1-ethyl-1-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-5,5,6,6,7,7-hexamethyl-2,3-dihydrocyclopenta[f]benzimidazol-1-ium-2-yl]-5-methyl-13-aza-3-azoniapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-2(14),3(12),6,8,10-pentaene?
The InChIKey is OYNLSJBPENSZRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H84N4/c1-20-63(21-2)62(19,43-29-24-23-28-42(43)54-65(51-37(4)26-25-27-38(51)5)52-40-30-31-41(33-40)53(52)66(54)63)55-64-48-34-45-47(59(13,14)61(17,18)57(45,9)10)36-50(48)67(55,22-3)49-35-46-44(32-39(49)6)56(7,8)60(15,16)58(46,11)12/h23-29,32,34-36,40-41,55,64H,20-22,30-31,33H2,1-19H3/q+2.
What are the key properties of 13-(2,6-dimethylphenyl)-4,4-diethyl-5-[1-ethyl-1-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-5,5,6,6,7,7-hexamethyl-2,3-dihydrocyclopenta[f]benzimidazol-1-ium-2-yl]-5-methyl-13-aza-3-azoniapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-2(14),3(12),6,8,10-pentaene?
13-(2,6-dimethylphenyl)-4,4-diethyl-5-[1-ethyl-1-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-5,5,6,6,7,7-hexamethyl-2,3-dihydrocyclopenta[f]benzimidazol-1-ium-2-yl]-5-methyl-13-aza-3-azoniapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-2(14),3(12),6,8,10-pentaene has a molecular weight of 897.39 g/mol, XLogP of 15.81, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,6-dimethylphenyl)-4,4-diethyl-5-[1-ethyl-1-(1,1,2,2,3,3,6-heptamethylinden-5-yl)-5,5,6,6,7,7-hexamethyl-2,3-dihydrocyclopenta[f]benzimidazol-1-ium-2-yl]-5-methyl-13-aza-3-azoniapentacyclo[13.2.1.02,14.03,12.06,11]octadeca-2(14),3(12),6,8,10-pentaene is sourced from PubChem (CID 123930739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).