3-methyl-6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrobenzo[j]phenanthridine

C45H36N4 — CID 163416400

IUPAC3-methyl-6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrobenzo[j]phenanthridine
SMILESCC1C=CC2=C(C1)NC(C1C=C(c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)C=CC1)c1cc3ccccc3cc12
InChIInChI=1S/C45H36N4/c1-29-19-24-38-39-27-34-15-8-9-16-35(34)28-40(39)42(46-41(38)25-29)36-17-10-18-37(26-36)45-48-43(32-13-6-3-7-14-32)47-44(49-45)33-22-20-31(21-23-33)30-11-4-2-5-12-30/h2-16,18-24,26-29,36,42,46H,17,25H2,1H3
InChIKeyAETXBCDRTZCNFD-UHFFFAOYSA-N
MW632.81 g/mol
LogP10.64
Rot. Bonds5

About 3-methyl-6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrobenzo[j]phenanthridine

3-methyl-6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrobenzo[j]phenanthridine (PubChem CID 163416400) has the molecular formula C45H36N4 and a molecular weight of 632.81 g/mol. Its IUPAC name is 3-methyl-6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrobenzo[j]phenanthridine.

Molecular Properties

Compound Name3-methyl-6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrobenzo[j]phenanthridine
PubChem CID163416400
Molecular FormulaC45H36N4
Molecular Weight632.81 g/mol
Exact Mass632.29
IUPAC Name3-methyl-6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrobenzo[j]phenanthridine
SMILESCC1C=CC2=C(C1)NC(C1C=C(c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)C=CC1)c1cc3ccccc3cc12
InChIInChI=1S/C45H36N4/c1-29-19-24-38-39-27-34-15-8-9-16-35(34)28-40(39)42(46-41(38)25-29)36-17-10-18-37(26-36)45-48-43(32-13-6-3-7-14-32)47-44(49-45)33-22-20-31(21-23-33)30-11-4-2-5-12-30/h2-16,18-24,26-29,36,42,46H,17,25H2,1H3
InChIKeyAETXBCDRTZCNFD-UHFFFAOYSA-N
XLogP10.64
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.81
LogP ≤ 510.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-methyl-6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrobenzo[j]phenanthridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-methyl-4-[(3R)-3-methylcyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine
CID 131966633
2-(3-methylcyclohexa-1,5-dien-1-yl)-4-phenyl-6-(3-triphenylen-2-ylphenyl)-1,3,5-triazine
CID 163629155
2-(11,11-dimethylbenzo[b]fluoren-2-yl)-4-phenyl-6-(3-phenylcyclohexa-1,5-dien-1-yl)-1,3,5-triazine
CID 155203991
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(4-phenylphenyl)-6-(3,5,5-trimethyl-3,4-dihydrobenzo[b][1]benzosilol-6-yl)-1,3,5-triazine
CID 163724706
2-[3-[3-(5-methyl-4,6-diphenylpyrimidin-2-yl)phenyl]cyclohexa-1,5-dien-1-yl]-4-phenyl-6-[4-(3-phenylphenyl)phenyl]-1,3,5-triazine
CID 163689498
2-phenyl-4-(6-phenylnaphthalen-2-yl)-6-[3-(4-phenylnaphthalen-1-yl)cyclohexa-2,4-dien-1-yl]-1,3,5-triazine
CID 174360054
2-cyclohexa-1,5-dien-1-yl-4-[4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-naphthalen-2-ylphenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 174349088
2,4-diphenyl-6-[3-(4-triphenylen-2-ylphenyl)naphthalen-2-yl]-1,3,5-triazine
CID 129099661
2,4-bis(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 153292216
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-(3-dibenzofuran-2-ylnaphthalen-2-yl)-4-(4-naphthalen-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 172545376

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrobenzo[j]phenanthridine?
The IUPAC name of 3-methyl-6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrobenzo[j]phenanthridine (CID 163416400) is 3-methyl-6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrobenzo[j]phenanthridine.
What is the SMILES notation for 3-methyl-6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrobenzo[j]phenanthridine?
The canonical SMILES for 3-methyl-6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrobenzo[j]phenanthridine is CC1C=CC2=C(C1)NC(C1C=C(c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5)cc4)n3)C=CC1)c1cc3ccccc3cc12.
What is the InChIKey of 3-methyl-6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrobenzo[j]phenanthridine?
The InChIKey is AETXBCDRTZCNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N4/c1-29-19-24-38-39-27-34-15-8-9-16-35(34)28-40(39)42(46-41(38)25-29)36-17-10-18-37(26-36)45-48-43(32-13-6-3-7-14-32)47-44(49-45)33-22-20-31(21-23-33)30-11-4-2-5-12-30/h2-16,18-24,26-29,36,42,46H,17,25H2,1H3.
What are the key properties of 3-methyl-6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrobenzo[j]phenanthridine?
3-methyl-6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrobenzo[j]phenanthridine has a molecular weight of 632.81 g/mol, XLogP of 10.64, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]cyclohexa-2,4-dien-1-yl]-3,4,5,6-tetrahydrobenzo[j]phenanthridine is sourced from PubChem (CID 163416400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).