8-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-4-methyl-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene

C33H27N4+ — CID 149104273

IUPAC8-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-4-methyl-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene
SMILESCC1=CC2C1c1cc(-c3nc(-c4ccc(C)cc4)nc(-c4ccc(C)cc4)n3)ccc1-c1cccc[n+]12
InChIInChI=1S/C33H27N4/c1-20-7-11-23(12-8-20)31-34-32(24-13-9-21(2)10-14-24)36-33(35-31)25-15-16-26-27(19-25)30-22(3)18-29(30)37-17-5-4-6-28(26)37/h4-19,29-30H,1-3H3/q+1
InChIKeySSUDRYBKMXOHAJ-UHFFFAOYSA-N
MW479.61 g/mol
LogP7.04
Rot. Bonds3

About 8-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-4-methyl-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene

8-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-4-methyl-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene (PubChem CID 149104273) has the molecular formula C33H27N4+ and a molecular weight of 479.61 g/mol. Its IUPAC name is 8-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-4-methyl-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene.

Molecular Properties

Compound Name8-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-4-methyl-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene
PubChem CID149104273
Molecular FormulaC33H27N4+
Molecular Weight479.61 g/mol
Exact Mass479.22
IUPAC Name8-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-4-methyl-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene
SMILESCC1=CC2C1c1cc(-c3nc(-c4ccc(C)cc4)nc(-c4ccc(C)cc4)n3)ccc1-c1cccc[n+]12
InChIInChI=1S/C33H27N4/c1-20-7-11-23(12-8-20)31-34-32(24-13-9-21(2)10-14-24)36-33(35-31)25-15-16-26-27(19-25)30-22(3)18-29(30)37-17-5-4-6-28(26)37/h4-19,29-30H,1-3H3/q+1
InChIKeySSUDRYBKMXOHAJ-UHFFFAOYSA-N
XLogP7.04
TPSA42.55 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.61
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-4-methyl-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene with MolForge

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Related Compounds

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2-(4-methylphenyl)-4-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)-1,3,5-triazine
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2-(4-methylphenyl)-4-phenyl-6-(3-phenylphenyl)-1,3,5-triazine
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2-(3-methylphenyl)-4,6-bis(4-methylphenyl)-1,3,5-triazine
CID 171058363
2-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-4,6-bis(4-methylphenyl)-1,3,5-triazine
CID 59002233
6-methyl-8-(6H-pyrido[2,1-a]isoindol-5-ium-8-yl)-6H-pyrido[2,1-a]isoindol-5-ium
CID 59087655
2-(4-methylphenyl)-4-phenyl-6-spiro[fluorene-9,2'-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,9,11,13-heptaene]-3-yl-1,3,5-triazine
CID 134253394
2-(4-methylphenyl)-4-phenyl-6-[4-(7,9,9-trimethylfluoren-2-yl)phenyl]-1,3,5-triazine
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CID 139376539
2-[4-[4-[4,6-bis(3-methylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 20652059
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Frequently Asked Questions

What is the IUPAC name of 8-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-4-methyl-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene?
The IUPAC name of 8-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-4-methyl-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene (CID 149104273) is 8-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-4-methyl-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene.
What is the SMILES notation for 8-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-4-methyl-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene?
The canonical SMILES for 8-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-4-methyl-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene is CC1=CC2C1c1cc(-c3nc(-c4ccc(C)cc4)nc(-c4ccc(C)cc4)n3)ccc1-c1cccc[n+]12.
What is the InChIKey of 8-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-4-methyl-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene?
The InChIKey is SSUDRYBKMXOHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N4/c1-20-7-11-23(12-8-20)31-34-32(24-13-9-21(2)10-14-24)36-33(35-31)25-15-16-26-27(19-25)30-22(3)18-29(30)37-17-5-4-6-28(26)37/h4-19,29-30H,1-3H3/q+1.
What are the key properties of 8-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-4-methyl-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene?
8-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-4-methyl-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene has a molecular weight of 479.61 g/mol, XLogP of 7.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4,6-bis(4-methylphenyl)-1,3,5-triazin-2-yl]-4-methyl-1-azoniatetracyclo[10.4.0.02,5.06,11]hexadeca-1(16),3,6(11),7,9,12,14-heptaene is sourced from PubChem (CID 149104273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).