9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6,12,13-trimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,9,11(19),14,16-heptaene

C42H53N2+ — CID 123938429

IUPAC9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6,12,13-trimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,9,11(19),14,16-heptaene
SMILESCCC1(C)c2cccc3c4c(n5c(-c6c(C7CCCCC7)cccc6C6CCCCC6)c[n+](c5c23)C1(C)CC)C(C)CC=C4
InChIInChI=1S/C42H53N2/c1-6-41(4)35-26-16-24-33-34-25-14-17-28(3)39(34)44-36(27-43(40(44)38(33)35)42(41,5)7-2)37-31(29-18-10-8-11-19-29)22-15-23-32(37)30-20-12-9-13-21-30/h14-16,22-30H,6-13,17-21H2,1-5H3/q+1
InChIKeyONCLVLPRHBJFFQ-UHFFFAOYSA-N
MW585.90 g/mol
LogP11.47
Rot. Bonds5

About 9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6,12,13-trimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,9,11(19),14,16-heptaene

9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6,12,13-trimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,9,11(19),14,16-heptaene (PubChem CID 123938429) has the molecular formula C42H53N2+ and a molecular weight of 585.90 g/mol. Its IUPAC name is 9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6,12,13-trimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,9,11(19),14,16-heptaene.

Molecular Properties

Compound Name9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6,12,13-trimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,9,11(19),14,16-heptaene
PubChem CID123938429
Molecular FormulaC42H53N2+
Molecular Weight585.90 g/mol
Exact Mass585.42
IUPAC Name9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6,12,13-trimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,9,11(19),14,16-heptaene
SMILESCCC1(C)c2cccc3c4c(n5c(-c6c(C7CCCCC7)cccc6C6CCCCC6)c[n+](c5c23)C1(C)CC)C(C)CC=C4
InChIInChI=1S/C42H53N2/c1-6-41(4)35-26-16-24-33-34-25-14-17-28(3)39(34)44-36(27-43(40(44)38(33)35)42(41,5)7-2)37-31(29-18-10-8-11-19-29)22-15-23-32(37)30-20-12-9-13-21-30/h14-16,22-30H,6-13,17-21H2,1-5H3/q+1
InChIKeyONCLVLPRHBJFFQ-UHFFFAOYSA-N
XLogP11.47
TPSA8.29 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.90
LogP ≤ 511.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6,12,13-trimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,9,11(19),14,16-heptaene with MolForge

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Related Compounds

9-(2,6-dimethylphenyl)-12,12,13-triethyl-4,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,5,9,11(19),14,16-octaene
CID 123726906
3-(2-cyclohex-2-en-1-yl-6-cyclohexylphenyl)-1,12-dimethylimidazo[1,2-f]phenanthridin-1-ium
CID 171747300
2-(2-cyclohexyl-6-hexan-3-ylphenyl)-1,5,6-triethyl-5,6-dimethyl-10-(2-methylphenyl)-1H-pyrrolo[2,1-a]isoquinolin-4-ium
CID 123151655
12-(6-butyl-2,4-dicyclohexyl-9-methylcarbazol-3-yl)-5,6-diethyl-5,6-dimethylbenzimidazolo[2,1-a]isoquinolin-7-ium
CID 123993210
1-(2,6-dicyclopentyl-4-phenylphenyl)-5,6-diethyl-5,6-dimethyl-2,3-dihydroimidazo[2,1-a]isoquinolin-4-ium
CID 123148078
1-(8-butyl-1,3-dicyclohexyldibenzofuran-2-yl)-5,6-diethyl-5,6-dimethylimidazo[2,1-a]isoquinolin-4-ium
CID 123566790
9,10-diethyl-5,5,9,10,16-pentamethyl-3-oxa-8-azoniapentacyclo[9.6.2.02,6.08,18.015,19]nonadeca-1,6,8(18),11,13,15(19),16-heptaene
CID 123490493
N-[2-(8-cyclohexylnaphthalen-1-yl)phenyl]-2-(9,9-dimethylfluoren-4-yl)-N-[6-methyl-2-(4-phenylphenyl)cyclohexa-1,3-dien-1-yl]aniline
CID 170292985
(4R)-4-cyclohexyl-2-methyl-5-(5-methyl-5,6-dihydronaphthalen-1-yl)-5-naphthalen-1-yl-1,3,2-oxazaborolidine
CID 163796049
11,12-diethyl-11,12-dimethyl-7-phenyl-13-azoniapentacyclo[14.2.1.02,15.04,13.05,10]nonadeca-2,4(13),5(10),6,8,14-hexaene
CID 123357911
7-bromo-11,12-diethyl-11,12-dimethyl-8-phenyl-13-azoniapentacyclo[14.2.2.02,15.04,13.05,10]icosa-2,4(13),5(10),6,8,14-hexaene
CID 123745859
N-[1-(3-carbazol-9-ylphenyl)naphthalen-2-yl]-5-cyclohexyl-N-[4-(4-cyclohexylphenyl)phenyl]-9,9-dimethylfluoren-3-amine
CID 164774878

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6,12,13-trimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,9,11(19),14,16-heptaene?
The IUPAC name of 9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6,12,13-trimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,9,11(19),14,16-heptaene (CID 123938429) is 9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6,12,13-trimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,9,11(19),14,16-heptaene.
What is the SMILES notation for 9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6,12,13-trimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,9,11(19),14,16-heptaene?
The canonical SMILES for 9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6,12,13-trimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,9,11(19),14,16-heptaene is CCC1(C)c2cccc3c4c(n5c(-c6c(C7CCCCC7)cccc6C6CCCCC6)c[n+](c5c23)C1(C)CC)C(C)CC=C4.
What is the InChIKey of 9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6,12,13-trimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,9,11(19),14,16-heptaene?
The InChIKey is ONCLVLPRHBJFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H53N2/c1-6-41(4)35-26-16-24-33-34-25-14-17-28(3)39(34)44-36(27-43(40(44)38(33)35)42(41,5)7-2)37-31(29-18-10-8-11-19-29)22-15-23-32(37)30-20-12-9-13-21-30/h14-16,22-30H,6-13,17-21H2,1-5H3/q+1.
What are the key properties of 9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6,12,13-trimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,9,11(19),14,16-heptaene?
9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6,12,13-trimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,9,11(19),14,16-heptaene has a molecular weight of 585.90 g/mol, XLogP of 11.47, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dicyclohexylphenyl)-12,13-diethyl-6,12,13-trimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2(7),3,9,11(19),14,16-heptaene is sourced from PubChem (CID 123938429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).