2-[3-(12b-methyl-4,4a,5,6,11,12-hexahydro-3H-triphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1-methyl-4,6-diphenyl-1,3,5-triazin-1-ium

C41H40N3+ — CID 170042770

IUPAC2-[3-(12b-methyl-4,4a,5,6,11,12-hexahydro-3H-triphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1-methyl-4,6-diphenyl-1,3,5-triazin-1-ium
SMILESC[n+]1c(C2=CC(C3=CC4(C)C5=C(C=CCC5)C5=C(CCC=C5)C4CC3)=CCC2)nc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C41H40N3/c1-41-27-32(24-25-37(41)35-21-10-9-20-33(35)34-22-11-12-23-36(34)41)30-18-13-19-31(26-30)40-43-38(28-14-5-3-6-15-28)42-39(44(40)2)29-16-7-4-8-17-29/h3-9,11,14-18,20,22,26-27,37H,10,12-13,19,21,23-25H2,1-2H3/q+1
InChIKeyNRZSKSZLBKMVAJ-UHFFFAOYSA-N
MW574.79 g/mol
LogP9.39
Rot. Bonds4

About 2-[3-(12b-methyl-4,4a,5,6,11,12-hexahydro-3H-triphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1-methyl-4,6-diphenyl-1,3,5-triazin-1-ium

2-[3-(12b-methyl-4,4a,5,6,11,12-hexahydro-3H-triphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1-methyl-4,6-diphenyl-1,3,5-triazin-1-ium (PubChem CID 170042770) has the molecular formula C41H40N3+ and a molecular weight of 574.79 g/mol. Its IUPAC name is 2-[3-(12b-methyl-4,4a,5,6,11,12-hexahydro-3H-triphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1-methyl-4,6-diphenyl-1,3,5-triazin-1-ium.

Molecular Properties

Compound Name2-[3-(12b-methyl-4,4a,5,6,11,12-hexahydro-3H-triphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1-methyl-4,6-diphenyl-1,3,5-triazin-1-ium
PubChem CID170042770
Molecular FormulaC41H40N3+
Molecular Weight574.79 g/mol
Exact Mass574.32
IUPAC Name2-[3-(12b-methyl-4,4a,5,6,11,12-hexahydro-3H-triphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1-methyl-4,6-diphenyl-1,3,5-triazin-1-ium
SMILESC[n+]1c(C2=CC(C3=CC4(C)C5=C(C=CCC5)C5=C(CCC=C5)C4CC3)=CCC2)nc(-c2ccccc2)nc1-c1ccccc1
InChIInChI=1S/C41H40N3/c1-41-27-32(24-25-37(41)35-21-10-9-20-33(35)34-22-11-12-23-36(34)41)30-18-13-19-31(26-30)40-43-38(28-14-5-3-6-15-28)42-39(44(40)2)29-16-7-4-8-17-29/h3-9,11,14-18,20,22,26-27,37H,10,12-13,19,21,23-25H2,1-2H3/q+1
InChIKeyNRZSKSZLBKMVAJ-UHFFFAOYSA-N
XLogP9.39
TPSA29.66 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.79
LogP ≤ 59.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[3-(12b-methyl-4,4a,5,6,11,12-hexahydro-3H-triphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1-methyl-4,6-diphenyl-1,3,5-triazin-1-ium with MolForge

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Related Compounds

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4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-phenyl-6-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrimidine
CID 166903112
4-[3-(5-methylcyclohexa-1,5-dien-1-yl)phenyl]-2,6-diphenylpyrimidine
CID 145110724
N-[4-[4-[6-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-2-phenylpyrimidin-4-yl]phenyl]phenyl]-N-(4-phenylphenyl)naphthalen-1-amine
CID 68546573
5-(4-carbazol-9-yl-6-phenyl-1,3,5-triazin-2-yl)-7,7-dimethyl-8,9-dihydroindeno[2,1-b]carbazole
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5a-methyl-6-phenyl-2,8,9,9a-tetrahydro-1H-dibenzofuran
CID 71235187
4-(3-cyclohexa-1,5-dien-1-ylphenyl)-6-phenyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 177242684
2-cyclohexa-1,3-dien-1-yl-4-phenyl-6-[3-(9-phenyl-9-pyridin-4-yl-7,8-dihydrofluoren-3-yl)phenyl]-1,3,5-triazine
CID 142385347
2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-5'-methylspiro[1,2,7,8-tetrahydrofluorene-9,9'-4bH-fluorene]-3'-yl]-9-phenylcarbazole
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Frequently Asked Questions

What is the IUPAC name of 2-[3-(12b-methyl-4,4a,5,6,11,12-hexahydro-3H-triphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1-methyl-4,6-diphenyl-1,3,5-triazin-1-ium?
The IUPAC name of 2-[3-(12b-methyl-4,4a,5,6,11,12-hexahydro-3H-triphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1-methyl-4,6-diphenyl-1,3,5-triazin-1-ium (CID 170042770) is 2-[3-(12b-methyl-4,4a,5,6,11,12-hexahydro-3H-triphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1-methyl-4,6-diphenyl-1,3,5-triazin-1-ium.
What is the SMILES notation for 2-[3-(12b-methyl-4,4a,5,6,11,12-hexahydro-3H-triphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1-methyl-4,6-diphenyl-1,3,5-triazin-1-ium?
The canonical SMILES for 2-[3-(12b-methyl-4,4a,5,6,11,12-hexahydro-3H-triphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1-methyl-4,6-diphenyl-1,3,5-triazin-1-ium is C[n+]1c(C2=CC(C3=CC4(C)C5=C(C=CCC5)C5=C(CCC=C5)C4CC3)=CCC2)nc(-c2ccccc2)nc1-c1ccccc1.
What is the InChIKey of 2-[3-(12b-methyl-4,4a,5,6,11,12-hexahydro-3H-triphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1-methyl-4,6-diphenyl-1,3,5-triazin-1-ium?
The InChIKey is NRZSKSZLBKMVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H40N3/c1-41-27-32(24-25-37(41)35-21-10-9-20-33(35)34-22-11-12-23-36(34)41)30-18-13-19-31(26-30)40-43-38(28-14-5-3-6-15-28)42-39(44(40)2)29-16-7-4-8-17-29/h3-9,11,14-18,20,22,26-27,37H,10,12-13,19,21,23-25H2,1-2H3/q+1.
What are the key properties of 2-[3-(12b-methyl-4,4a,5,6,11,12-hexahydro-3H-triphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1-methyl-4,6-diphenyl-1,3,5-triazin-1-ium?
2-[3-(12b-methyl-4,4a,5,6,11,12-hexahydro-3H-triphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1-methyl-4,6-diphenyl-1,3,5-triazin-1-ium has a molecular weight of 574.79 g/mol, XLogP of 9.39, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(12b-methyl-4,4a,5,6,11,12-hexahydro-3H-triphenylen-2-yl)cyclohexa-1,3-dien-1-yl]-1-methyl-4,6-diphenyl-1,3,5-triazin-1-ium is sourced from PubChem (CID 170042770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).