2-[4-(7-cyclohexa-1,3-dien-1-yl-1,12b-dihydrobenzo[a]anthracen-4-yl)cyclohexa-1,5-dien-1-yl]-4-(2,3,5,6,7,8-hexahydronaphthalen-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,5-triazine

C53H49N3 — CID 70876967

IUPAC2-[4-(7-cyclohexa-1,3-dien-1-yl-1,12b-dihydrobenzo[a]anthracen-4-yl)cyclohexa-1,5-dien-1-yl]-4-(2,3,5,6,7,8-hexahydronaphthalen-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,5-triazine
SMILESC1=CCCC(c2c3c(cc4ccccc24)C2CC=CC(C4C=CC(c5nc(C6=C7CCCCC7=CCC6)nc(-c6cccc7c6CCCC7)n5)=CC4)=C2C=C3)=C1
InChIInChI=1S/C53H49N3/c1-2-15-37(16-3-1)50-43-22-9-6-17-39(43)33-49-44-24-12-23-40(45(44)31-32-46(49)50)36-27-29-38(30-28-36)51-54-52(47-25-10-18-34-13-4-7-20-41(34)47)56-53(55-51)48-26-11-19-35-14-5-8-21-42(35)48/h1-2,6,9-10,12,15,17-19,22-23,25,27,29-33,36,44H,3-5,7-8,11,13-14,16,20-21,24,26,28H2
InChIKeyLYRZIYFUZQOHNS-UHFFFAOYSA-N
MW728.00 g/mol
LogP13.38
Rot. Bonds5

About 2-[4-(7-cyclohexa-1,3-dien-1-yl-1,12b-dihydrobenzo[a]anthracen-4-yl)cyclohexa-1,5-dien-1-yl]-4-(2,3,5,6,7,8-hexahydronaphthalen-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,5-triazine

2-[4-(7-cyclohexa-1,3-dien-1-yl-1,12b-dihydrobenzo[a]anthracen-4-yl)cyclohexa-1,5-dien-1-yl]-4-(2,3,5,6,7,8-hexahydronaphthalen-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,5-triazine (PubChem CID 70876967) has the molecular formula C53H49N3 and a molecular weight of 728.00 g/mol. Its IUPAC name is 2-[4-(7-cyclohexa-1,3-dien-1-yl-1,12b-dihydrobenzo[a]anthracen-4-yl)cyclohexa-1,5-dien-1-yl]-4-(2,3,5,6,7,8-hexahydronaphthalen-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[4-(7-cyclohexa-1,3-dien-1-yl-1,12b-dihydrobenzo[a]anthracen-4-yl)cyclohexa-1,5-dien-1-yl]-4-(2,3,5,6,7,8-hexahydronaphthalen-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,5-triazine
PubChem CID70876967
Molecular FormulaC53H49N3
Molecular Weight728.00 g/mol
Exact Mass727.39
IUPAC Name2-[4-(7-cyclohexa-1,3-dien-1-yl-1,12b-dihydrobenzo[a]anthracen-4-yl)cyclohexa-1,5-dien-1-yl]-4-(2,3,5,6,7,8-hexahydronaphthalen-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,5-triazine
SMILESC1=CCCC(c2c3c(cc4ccccc24)C2CC=CC(C4C=CC(c5nc(C6=C7CCCCC7=CCC6)nc(-c6cccc7c6CCCC7)n5)=CC4)=C2C=C3)=C1
InChIInChI=1S/C53H49N3/c1-2-15-37(16-3-1)50-43-22-9-6-17-39(43)33-49-44-24-12-23-40(45(44)31-32-46(49)50)36-27-29-38(30-28-36)51-54-52(47-25-10-18-34-13-4-7-20-41(34)47)56-53(55-51)48-26-11-19-35-14-5-8-21-42(35)48/h1-2,6,9-10,12,15,17-19,22-23,25,27,29-33,36,44H,3-5,7-8,11,13-14,16,20-21,24,26,28H2
InChIKeyLYRZIYFUZQOHNS-UHFFFAOYSA-N
XLogP13.38
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.00
LogP ≤ 513.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[4-(7-cyclohexa-1,3-dien-1-yl-1,12b-dihydrobenzo[a]anthracen-4-yl)cyclohexa-1,5-dien-1-yl]-4-(2,3,5,6,7,8-hexahydronaphthalen-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,5-triazine with MolForge

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Related Compounds

11-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-1,12b-dihydrobenzo[a]anthracene
CID 123829528
2-(3,4-dihydronaphthalen-1-yl)-4-[4-(1,2-dihydronaphthalen-1-yl)phenyl]-6-naphthalen-1-yl-1,3,5-triazine
CID 138738236
2-cyclohexa-1,3-dien-1-yl-4-cyclohexa-1,5-dien-1-yl-6-[3-[2-[2-[2-(2-methylphenyl)-3-propan-2-ylphenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 174316282
N-[4-(4-carbazol-9-ylcyclohexa-1,5-dien-1-yl)cyclohexa-1,5-dien-1-yl]-4-cyclohexa-1,3-dien-1-yl-N-(4-phenylcyclohexa-2,4-dien-1-yl)cyclohexa-1,3-dien-1-amine
CID 154937816
4-(10-cyclohexa-1,3-dien-1-yl-2,3-dihydroanthracen-9-yl)-7-ethyl-2,3,12,12a-tetrahydrobenzo[a]anthracene
CID 123866337
2-[4-[3-(6-cyclohexa-1,3-dien-1-yl-11,11-diphenylbenzo[a]fluoren-9-yl)phenyl]cyclohexa-2,4-dien-1-yl]-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 170411701
2-cyclohexa-1,3-dien-1-yl-4-[3-[3-[3-(5-cyclohexa-1,3-dien-1-yl-3-cyclohexa-1,5-dien-1-yl-2,4-diphenylcyclohexa-1,5-dien-1-yl)phenyl]phenyl]cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine
CID 166891285
2-dibenzofuran-1-yl-4-naphthalen-2-yl-6-[4-(4-phenylcyclohexa-1,5-dien-1-yl)naphthalen-1-yl]-1,3,5-triazine
CID 177112927
2-dibenzofuran-1-yl-4-(4-dibenzofuran-1-ylcyclohexa-1,5-dien-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 167008068
2,4-diphenyl-6-[5-(4-pyridin-2-ylcyclohexa-1,5-dien-1-yl)naphthalen-2-yl]-1,3,5-triazine
CID 134444959
2-(cyclohexen-1-yl)-4-[3-(10-phenylanthracen-9-yl)-5-pyridin-4-ylphenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)pyrimidine
CID 145384245
2-cyclohexa-1,3-dien-1-yl-4-[4-[(15E,17Z,19E)-17-[(1E,3Z)-4-(1,2-dihydropyridin-5-yl)buta-1,3-dienyl]-14-thiatetracyclo[19.4.0.02,7.08,13]pentacosa-1(25),2,4,6,9,11,15,17,19,21,23-undecaen-11-yl]cyclohexa-1,5-dien-1-yl]-6-phenyl-1,3,5-triazine
CID 146547871

Frequently Asked Questions

What is the IUPAC name of 2-[4-(7-cyclohexa-1,3-dien-1-yl-1,12b-dihydrobenzo[a]anthracen-4-yl)cyclohexa-1,5-dien-1-yl]-4-(2,3,5,6,7,8-hexahydronaphthalen-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,5-triazine?
The IUPAC name of 2-[4-(7-cyclohexa-1,3-dien-1-yl-1,12b-dihydrobenzo[a]anthracen-4-yl)cyclohexa-1,5-dien-1-yl]-4-(2,3,5,6,7,8-hexahydronaphthalen-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,5-triazine (CID 70876967) is 2-[4-(7-cyclohexa-1,3-dien-1-yl-1,12b-dihydrobenzo[a]anthracen-4-yl)cyclohexa-1,5-dien-1-yl]-4-(2,3,5,6,7,8-hexahydronaphthalen-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,5-triazine.
What is the SMILES notation for 2-[4-(7-cyclohexa-1,3-dien-1-yl-1,12b-dihydrobenzo[a]anthracen-4-yl)cyclohexa-1,5-dien-1-yl]-4-(2,3,5,6,7,8-hexahydronaphthalen-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,5-triazine?
The canonical SMILES for 2-[4-(7-cyclohexa-1,3-dien-1-yl-1,12b-dihydrobenzo[a]anthracen-4-yl)cyclohexa-1,5-dien-1-yl]-4-(2,3,5,6,7,8-hexahydronaphthalen-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,5-triazine is C1=CCCC(c2c3c(cc4ccccc24)C2CC=CC(C4C=CC(c5nc(C6=C7CCCCC7=CCC6)nc(-c6cccc7c6CCCC7)n5)=CC4)=C2C=C3)=C1.
What is the InChIKey of 2-[4-(7-cyclohexa-1,3-dien-1-yl-1,12b-dihydrobenzo[a]anthracen-4-yl)cyclohexa-1,5-dien-1-yl]-4-(2,3,5,6,7,8-hexahydronaphthalen-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,5-triazine?
The InChIKey is LYRZIYFUZQOHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H49N3/c1-2-15-37(16-3-1)50-43-22-9-6-17-39(43)33-49-44-24-12-23-40(45(44)31-32-46(49)50)36-27-29-38(30-28-36)51-54-52(47-25-10-18-34-13-4-7-20-41(34)47)56-53(55-51)48-26-11-19-35-14-5-8-21-42(35)48/h1-2,6,9-10,12,15,17-19,22-23,25,27,29-33,36,44H,3-5,7-8,11,13-14,16,20-21,24,26,28H2.
What are the key properties of 2-[4-(7-cyclohexa-1,3-dien-1-yl-1,12b-dihydrobenzo[a]anthracen-4-yl)cyclohexa-1,5-dien-1-yl]-4-(2,3,5,6,7,8-hexahydronaphthalen-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,5-triazine?
2-[4-(7-cyclohexa-1,3-dien-1-yl-1,12b-dihydrobenzo[a]anthracen-4-yl)cyclohexa-1,5-dien-1-yl]-4-(2,3,5,6,7,8-hexahydronaphthalen-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,5-triazine has a molecular weight of 728.00 g/mol, XLogP of 13.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(7-cyclohexa-1,3-dien-1-yl-1,12b-dihydrobenzo[a]anthracen-4-yl)cyclohexa-1,5-dien-1-yl]-4-(2,3,5,6,7,8-hexahydronaphthalen-1-yl)-6-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,3,5-triazine is sourced from PubChem (CID 70876967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).