4-[[2-(2-anthracen-1-ylcyclohexa-1,3-dien-1-yl)-5-cyclohexa-1,3-dien-1-ylphenyl]methyl]pyrene

C49H36 — CID 123459591

IUPAC4-[[2-(2-anthracen-1-ylcyclohexa-1,3-dien-1-yl)-5-cyclohexa-1,3-dien-1-ylphenyl]methyl]pyrene
SMILESC1=CCCC(c2ccc(C3=C(c4cccc5cc6ccccc6cc45)C=CCC3)c(Cc3cc4cccc5ccc6cccc3c6c54)c2)=C1
InChIInChI=1S/C49H36/c1-2-11-32(12-3-1)37-25-26-42(40(28-37)30-41-29-39-18-8-15-33-23-24-34-16-9-21-43(41)49(34)48(33)39)44-19-6-7-20-45(44)46-22-10-17-38-27-35-13-4-5-14-36(35)31-47(38)46/h1-2,4-5,7-11,13-18,20-29,31H,3,6,12,19,30H2
InChIKeyDHEZPWKYVREEFS-UHFFFAOYSA-N
MW624.83 g/mol
LogP13.48
Rot. Bonds5

About 4-[[2-(2-anthracen-1-ylcyclohexa-1,3-dien-1-yl)-5-cyclohexa-1,3-dien-1-ylphenyl]methyl]pyrene

4-[[2-(2-anthracen-1-ylcyclohexa-1,3-dien-1-yl)-5-cyclohexa-1,3-dien-1-ylphenyl]methyl]pyrene (PubChem CID 123459591) has the molecular formula C49H36 and a molecular weight of 624.83 g/mol. Its IUPAC name is 4-[[2-(2-anthracen-1-ylcyclohexa-1,3-dien-1-yl)-5-cyclohexa-1,3-dien-1-ylphenyl]methyl]pyrene.

Molecular Properties

Compound Name4-[[2-(2-anthracen-1-ylcyclohexa-1,3-dien-1-yl)-5-cyclohexa-1,3-dien-1-ylphenyl]methyl]pyrene
PubChem CID123459591
Molecular FormulaC49H36
Molecular Weight624.83 g/mol
Exact Mass624.28
IUPAC Name4-[[2-(2-anthracen-1-ylcyclohexa-1,3-dien-1-yl)-5-cyclohexa-1,3-dien-1-ylphenyl]methyl]pyrene
SMILESC1=CCCC(c2ccc(C3=C(c4cccc5cc6ccccc6cc45)C=CCC3)c(Cc3cc4cccc5ccc6cccc3c6c54)c2)=C1
InChIInChI=1S/C49H36/c1-2-11-32(12-3-1)37-25-26-42(40(28-37)30-41-29-39-18-8-15-33-23-24-34-16-9-21-43(41)49(34)48(33)39)44-19-6-7-20-45(44)46-22-10-17-38-27-35-13-4-5-14-36(35)31-47(38)46/h1-2,4-5,7-11,13-18,20-29,31H,3,6,12,19,30H2
InChIKeyDHEZPWKYVREEFS-UHFFFAOYSA-N
XLogP13.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.83
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-(12-cyclohexa-1,3-dien-1-ylbenzo[10]annulen-5-yl)pyrene
CID 123727351
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CID 143886257
3-[(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)methyl]phenanthrene
CID 123966745
2-cyclohexa-1,3-dien-1-yl-5-naphthalen-1-yl-N-(4-phenanthren-2-ylphenyl)-N-(4-phenylphenyl)aniline
CID 167235532
3-cyclohexa-1,3-dien-1-yl-N-[4-(18-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4(9),5,11,14,16(21),17,19-nonaenyl)phenyl]-N-(4-phenylphenyl)aniline;ethane
CID 144960079
2-[9-(4-cyclohexa-1,3-dien-1-ylphenyl)dibenzofuran-1-yl]-4-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,3,5-triazine
CID 167007246
4-(3-cyclohexa-1,3-dien-1-ylphenyl)-N-[4-[3-(1,2-dihydrocarbazol-9-yl)phenyl]phenyl]-N-[4-(3-naphthalen-1-ylphenyl)phenyl]aniline
CID 166571246
1-cyclohexa-1,3-dien-1-yl-4-phenylbenzene
CID 123265998
N-(4-chrysen-3-yl-3-cyclohexa-1,3-dien-1-ylphenyl)-N-(3-phenylphenyl)phenanthren-3-amine
CID 170140982
3-(3-bromophenyl)-7,8-dihydrofluoranthene
CID 144508418
1-N-(5-cyclohexa-1,3-dien-1-yl-2-methylphenyl)-1-N,3-N-bis(2,5-dimethylphenyl)-3-N-(2-methyl-5-phenylphenyl)pyrene-1,3-diamine
CID 156558064
2-cyclohexa-1,3-dien-1-yl-4-(4-dibenzofuran-1-ylnaphthalen-2-yl)-6-phenanthren-2-yl-1,3,5-triazine
CID 167182994

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-anthracen-1-ylcyclohexa-1,3-dien-1-yl)-5-cyclohexa-1,3-dien-1-ylphenyl]methyl]pyrene?
The IUPAC name of 4-[[2-(2-anthracen-1-ylcyclohexa-1,3-dien-1-yl)-5-cyclohexa-1,3-dien-1-ylphenyl]methyl]pyrene (CID 123459591) is 4-[[2-(2-anthracen-1-ylcyclohexa-1,3-dien-1-yl)-5-cyclohexa-1,3-dien-1-ylphenyl]methyl]pyrene.
What is the SMILES notation for 4-[[2-(2-anthracen-1-ylcyclohexa-1,3-dien-1-yl)-5-cyclohexa-1,3-dien-1-ylphenyl]methyl]pyrene?
The canonical SMILES for 4-[[2-(2-anthracen-1-ylcyclohexa-1,3-dien-1-yl)-5-cyclohexa-1,3-dien-1-ylphenyl]methyl]pyrene is C1=CCCC(c2ccc(C3=C(c4cccc5cc6ccccc6cc45)C=CCC3)c(Cc3cc4cccc5ccc6cccc3c6c54)c2)=C1.
What is the InChIKey of 4-[[2-(2-anthracen-1-ylcyclohexa-1,3-dien-1-yl)-5-cyclohexa-1,3-dien-1-ylphenyl]methyl]pyrene?
The InChIKey is DHEZPWKYVREEFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H36/c1-2-11-32(12-3-1)37-25-26-42(40(28-37)30-41-29-39-18-8-15-33-23-24-34-16-9-21-43(41)49(34)48(33)39)44-19-6-7-20-45(44)46-22-10-17-38-27-35-13-4-5-14-36(35)31-47(38)46/h1-2,4-5,7-11,13-18,20-29,31H,3,6,12,19,30H2.
What are the key properties of 4-[[2-(2-anthracen-1-ylcyclohexa-1,3-dien-1-yl)-5-cyclohexa-1,3-dien-1-ylphenyl]methyl]pyrene?
4-[[2-(2-anthracen-1-ylcyclohexa-1,3-dien-1-yl)-5-cyclohexa-1,3-dien-1-ylphenyl]methyl]pyrene has a molecular weight of 624.83 g/mol, XLogP of 13.48, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-anthracen-1-ylcyclohexa-1,3-dien-1-yl)-5-cyclohexa-1,3-dien-1-ylphenyl]methyl]pyrene is sourced from PubChem (CID 123459591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).