2-(3-methylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine

C40H29N3 — CID 163629155

IUPAC2-(3-methylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
SMILESCC1C=C(c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)n2)C=CC1
InChIInChI=1S/C40H29N3/c1-26-11-9-15-30(23-26)39-41-38(27-12-3-2-4-13-27)42-40(43-39)31-16-10-14-28(24-31)29-21-22-36-34-19-6-5-17-32(34)33-18-7-8-20-35(33)37(36)25-29/h2-10,12-26H,11H2,1H3
InChIKeyHUOVQISXBVLRTD-UHFFFAOYSA-N
MW551.69 g/mol
LogP10.31
Rot. Bonds4

About 2-(3-methylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine

2-(3-methylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine (PubChem CID 163629155) has the molecular formula C40H29N3 and a molecular weight of 551.69 g/mol. Its IUPAC name is 2-(3-methylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-(3-methylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
PubChem CID163629155
Molecular FormulaC40H29N3
Molecular Weight551.69 g/mol
Exact Mass551.24
IUPAC Name2-(3-methylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
SMILESCC1C=C(c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)n2)C=CC1
InChIInChI=1S/C40H29N3/c1-26-11-9-15-30(23-26)39-41-38(27-12-3-2-4-13-27)42-40(43-39)31-16-10-14-28(24-31)29-21-22-36-34-19-6-5-17-32(34)33-18-7-8-20-35(33)37(36)25-29/h2-10,12-26H,11H2,1H3
InChIKeyHUOVQISXBVLRTD-UHFFFAOYSA-N
XLogP10.31
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2-(3-methylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine with MolForge

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Related Compounds

2-methyl-4-[(3R)-3-methylcyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine
CID 131966633
9-[7-[4-[4-(3-methylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]dibenzofuran-1-yl]carbazole
CID 146395981
11-(4,6-diphenyl-1,3,5-triazin-2-yl)-12-[4-(3-methylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]indolo[2,3-a]carbazole
CID 166695966
2-phenyl-4-[4-[3-[3-[4-[4-(4-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]phenyl]-6-triphenylen-2-yl-1,3,5-triazine
CID 155380136
3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-[4-(3-methylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-9H-carbazole
CID 118448619
2,4-bis(3-phenylphenyl)-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118545362
2-phenyl-4-(3-phenylphenyl)-6-[2-(3-triphenylen-2-ylphenyl)phenyl]-1,3,5-triazine
CID 137389686
2-[3-(19-oxapentacyclo[14.2.1.05,18.06,11.012,17]nonadeca-1,3,5,7,9,11,13,15,17-nonaen-8-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 167167384
2-phenyl-4-[4-(4-phenylphenyl)phenyl]-6-triphenylen-2-yl-1,3,5-triazine
CID 139521301
2,4-diphenyl-6-(4-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 118231237
2,4-bis(3-phenylphenyl)-6-triphenylen-2-ylpyrimidine;4,6-bis(3-phenylphenyl)-2-triphenylen-2-ylpyrimidine;2,4-bis(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine;2-phenyl-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 158543149
2-(5-phenylcyclohexa-1,5-dien-1-yl)-4-(3-phenylphenyl)-6-triphenylen-2-yl-1,3,5-triazine
CID 137397562

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine?
The IUPAC name of 2-(3-methylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine (CID 163629155) is 2-(3-methylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine.
What is the SMILES notation for 2-(3-methylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine?
The canonical SMILES for 2-(3-methylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine is CC1C=C(c2nc(-c3ccccc3)nc(-c3cccc(-c4ccc5c6ccccc6c6ccccc6c5c4)c3)n2)C=CC1.
What is the InChIKey of 2-(3-methylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine?
The InChIKey is HUOVQISXBVLRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N3/c1-26-11-9-15-30(23-26)39-41-38(27-12-3-2-4-13-27)42-40(43-39)31-16-10-14-28(24-31)29-21-22-36-34-19-6-5-17-32(34)33-18-7-8-20-35(33)37(36)25-29/h2-10,12-26H,11H2,1H3.
What are the key properties of 2-(3-methylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine?
2-(3-methylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine has a molecular weight of 551.69 g/mol, XLogP of 10.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine is sourced from PubChem (CID 163629155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).