9-(2,6-dimethylphenyl)-12,13-diethyl-4,12-dimethyl-13-[[11-methyl-2-(2-methylphenyl)-10aH-purino[7,8-a]indol-10-ylidene]methyl]-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

C52H49N6+ — CID 123650809

IUPAC9-(2,6-dimethylphenyl)-12,13-diethyl-4,12-dimethyl-13-[[11-methyl-2-(2-methylphenyl)-10aH-purino[7,8-a]indol-10-ylidene]methyl]-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
SMILESCCC1(C=C2c3ccccc3N3c4cnc(-c5ccccc5C)nc4N(C)C23)c2cccc3c4cc(C)ccc4n4c(-c5c(C)cccc5C)c[n+](c4c23)C1(C)CC
InChIInChI=1S/C52H49N6/c1-9-51(7)52(10-2,28-39-36-21-13-14-24-41(36)57-43-29-53-47(35-20-12-11-17-32(35)4)54-48(43)55(8)49(39)57)40-23-16-22-37-38-27-31(3)25-26-42(38)58-44(30-56(51)50(58)46(37)40)45-33(5)18-15-19-34(45)6/h11-30,49H,9-10H2,1-8H3/q+1
InChIKeyJFALYPCMCDCTIU-UHFFFAOYSA-N
MW758.01 g/mol
LogP11.69
Rot. Bonds5

About 9-(2,6-dimethylphenyl)-12,13-diethyl-4,12-dimethyl-13-[[11-methyl-2-(2-methylphenyl)-10aH-purino[7,8-a]indol-10-ylidene]methyl]-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

9-(2,6-dimethylphenyl)-12,13-diethyl-4,12-dimethyl-13-[[11-methyl-2-(2-methylphenyl)-10aH-purino[7,8-a]indol-10-ylidene]methyl]-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 (PubChem CID 123650809) has the molecular formula C52H49N6+ and a molecular weight of 758.01 g/mol. Its IUPAC name is 9-(2,6-dimethylphenyl)-12,13-diethyl-4,12-dimethyl-13-[[11-methyl-2-(2-methylphenyl)-10aH-purino[7,8-a]indol-10-ylidene]methyl]-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.

Molecular Properties

Compound Name9-(2,6-dimethylphenyl)-12,13-diethyl-4,12-dimethyl-13-[[11-methyl-2-(2-methylphenyl)-10aH-purino[7,8-a]indol-10-ylidene]methyl]-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
PubChem CID123650809
Molecular FormulaC52H49N6+
Molecular Weight758.01 g/mol
Exact Mass757.40
IUPAC Name9-(2,6-dimethylphenyl)-12,13-diethyl-4,12-dimethyl-13-[[11-methyl-2-(2-methylphenyl)-10aH-purino[7,8-a]indol-10-ylidene]methyl]-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
SMILESCCC1(C=C2c3ccccc3N3c4cnc(-c5ccccc5C)nc4N(C)C23)c2cccc3c4cc(C)ccc4n4c(-c5c(C)cccc5C)c[n+](c4c23)C1(C)CC
InChIInChI=1S/C52H49N6/c1-9-51(7)52(10-2,28-39-36-21-13-14-24-41(36)57-43-29-53-47(35-20-12-11-17-32(35)4)54-48(43)55(8)49(39)57)40-23-16-22-37-38-27-31(3)25-26-42(38)58-44(30-56(51)50(58)46(37)40)45-33(5)18-15-19-34(45)6/h11-30,49H,9-10H2,1-8H3/q+1
InChIKeyJFALYPCMCDCTIU-UHFFFAOYSA-N
XLogP11.69
TPSA40.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.01
LogP ≤ 511.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 9-(2,6-dimethylphenyl)-12,13-diethyl-4,12-dimethyl-13-[[11-methyl-2-(2-methylphenyl)-10aH-purino[7,8-a]indol-10-ylidene]methyl]-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 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
9-(2,6-dimethylphenyl)-4-(2,2-dimethylpropyl)-12,15-diethyl-8-aza-11-azoniahexacyclo[9.8.2.02,7.08,21.012,15.016,20]henicosa-1(20),2(7),3,5,9,11(21),16,18-octaene
CID 123982925
9-[2,6-bis(2-methylpropyl)phenyl]-12,13-diethyl-12,13-dimethyl-8-aza-11-azoniapentacyclo[9.6.2.02,7.08,19.014,18]nonadeca-1(18),2,4,6,9,11(19),14,16-octaene
CID 123808521
7-methyl-9-(2-methylphenyl)-6,6a-dihydro-5H-purino[7,8-a]quinoline
CID 123154019
4-ethyl-6-methyl-9-(2-methylphenyl)-6,8,10,13-tetrazahexacyclo[15.2.1.01,4.05,13.07,12.014,19]icosa-7,9,11,14(19),15,17-hexaene
CID 123219390
7-(2,6-dimethylphenyl)-19-oxa-8-aza-5,30-diazonianonacyclo[18.10.1.01,5.02,18.03,15.04,8.09,14.024,31.025,30]hentriaconta-2(18),3(15),4,6,9,11,13,16,20,22,24(31),25,27,29-tetradecaene
CID 158604295
12,24,29-trimethyl-20-azaheptacyclo[18.10.1.02,7.08,13.014,19.021,26.027,31]hentriaconta-1(31),2,4,6,8,10,12,14,16,18,21(26),22,24,27,29-pentadecaene
CID 170187647
5,5-diethyl-6-[[7-methyl-2,9-bis(2-methylphenyl)-8H-purin-8-yl]methyl]-1-(2,4,6-trimethylphenyl)imidazo[2,1-a][2]benzazepin-4-ium
CID 123696714
(10Z)-10-[1-ethyl-4-[(3E)-hexa-1,3,5-trien-3-yl]-3-phenyl-3,5,6-triazatetracyclo[8.3.1.02,6.07,12]tetradeca-4,7(12),8,10-tetraen-13-ylidene]-11-methyl-2-(2-methylphenyl)-10aH-purino[7,8-a]indole
CID 163554644
9-[3-[6-[6-(2-carbazol-9-yl-6-methylphenyl)-2-pyridinyl]-2-pyridinyl]-4-methylphenyl]-3,6-dimethylcarbazole
CID 123168034
tris(3-(2,6-dimethylphenyl)-7-methyl-12H-imidazo[1,2-f]phenanthridin-12-ide);tetrakis(iridium(3+));7-methyl-2-(2-methylphenyl)-9-phenyl-8H-purin-8-ide;1-methyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;7-methyl-9-phenyl-8H-purin-8-ide;1-phenyl-3-phenyl-2H-imidazo[4,5-b]pyrazin-2-ide;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 160882856
7,8-dimethyl-9-[2-(4-methylheptan-3-yl)phenyl]-2-(2-methylphenyl)-8H-purine;ethane
CID 145103575

Frequently Asked Questions

What is the IUPAC name of 9-(2,6-dimethylphenyl)-12,13-diethyl-4,12-dimethyl-13-[[11-methyl-2-(2-methylphenyl)-10aH-purino[7,8-a]indol-10-ylidene]methyl]-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?
The IUPAC name of 9-(2,6-dimethylphenyl)-12,13-diethyl-4,12-dimethyl-13-[[11-methyl-2-(2-methylphenyl)-10aH-purino[7,8-a]indol-10-ylidene]methyl]-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 123650809) is 9-(2,6-dimethylphenyl)-12,13-diethyl-4,12-dimethyl-13-[[11-methyl-2-(2-methylphenyl)-10aH-purino[7,8-a]indol-10-ylidene]methyl]-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.
What is the SMILES notation for 9-(2,6-dimethylphenyl)-12,13-diethyl-4,12-dimethyl-13-[[11-methyl-2-(2-methylphenyl)-10aH-purino[7,8-a]indol-10-ylidene]methyl]-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?
The canonical SMILES for 9-(2,6-dimethylphenyl)-12,13-diethyl-4,12-dimethyl-13-[[11-methyl-2-(2-methylphenyl)-10aH-purino[7,8-a]indol-10-ylidene]methyl]-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 is CCC1(C=C2c3ccccc3N3c4cnc(-c5ccccc5C)nc4N(C)C23)c2cccc3c4cc(C)ccc4n4c(-c5c(C)cccc5C)c[n+](c4c23)C1(C)CC.
What is the InChIKey of 9-(2,6-dimethylphenyl)-12,13-diethyl-4,12-dimethyl-13-[[11-methyl-2-(2-methylphenyl)-10aH-purino[7,8-a]indol-10-ylidene]methyl]-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?
The InChIKey is JFALYPCMCDCTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H49N6/c1-9-51(7)52(10-2,28-39-36-21-13-14-24-41(36)57-43-29-53-47(35-20-12-11-17-32(35)4)54-48(43)55(8)49(39)57)40-23-16-22-37-38-27-31(3)25-26-42(38)58-44(30-56(51)50(58)46(37)40)45-33(5)18-15-19-34(45)6/h11-30,49H,9-10H2,1-8H3/q+1.
What are the key properties of 9-(2,6-dimethylphenyl)-12,13-diethyl-4,12-dimethyl-13-[[11-methyl-2-(2-methylphenyl)-10aH-purino[7,8-a]indol-10-ylidene]methyl]-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?
9-(2,6-dimethylphenyl)-12,13-diethyl-4,12-dimethyl-13-[[11-methyl-2-(2-methylphenyl)-10aH-purino[7,8-a]indol-10-ylidene]methyl]-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 has a molecular weight of 758.01 g/mol, XLogP of 11.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2,6-dimethylphenyl)-12,13-diethyl-4,12-dimethyl-13-[[11-methyl-2-(2-methylphenyl)-10aH-purino[7,8-a]indol-10-ylidene]methyl]-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 is sourced from PubChem (CID 123650809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).