4-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-5,6-dihydronaphthalen-1-yl]-2-methylphenyl]-5-methyl-9-naphthalen-2-ylpyrene

C49H38 — CID 145032184

IUPAC4-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-5,6-dihydronaphthalen-1-yl]-2-methylphenyl]-5-methyl-9-naphthalen-2-ylpyrene
SMILESC=Cc1cc2c(c(-c3ccc(-c4c(C)c5cccc6c(-c7ccc8ccccc8c7)cc7cccc4c7c65)c(C)c3)c1/C=C\C)C=CCC2
InChIInChI=1S/C49H38/c1-5-13-41-32(6-2)27-35-16-9-10-18-42(35)47(41)38-24-25-39(30(3)26-38)46-31(4)40-19-12-20-43-45(29-37-17-11-21-44(46)48(37)49(40)43)36-23-22-33-14-7-8-15-34(33)28-36/h5-8,10-15,17-29H,2,9,16H2,1,3-4H3/b13-5-
InChIKeyBDFNZWNWPNMHDG-ACAGNQJTSA-N
MW626.84 g/mol
LogP13.99
Rot. Bonds5

About 4-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-5,6-dihydronaphthalen-1-yl]-2-methylphenyl]-5-methyl-9-naphthalen-2-ylpyrene

4-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-5,6-dihydronaphthalen-1-yl]-2-methylphenyl]-5-methyl-9-naphthalen-2-ylpyrene (PubChem CID 145032184) has the molecular formula C49H38 and a molecular weight of 626.84 g/mol. Its IUPAC name is 4-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-5,6-dihydronaphthalen-1-yl]-2-methylphenyl]-5-methyl-9-naphthalen-2-ylpyrene.

Molecular Properties

Compound Name4-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-5,6-dihydronaphthalen-1-yl]-2-methylphenyl]-5-methyl-9-naphthalen-2-ylpyrene
PubChem CID145032184
Molecular FormulaC49H38
Molecular Weight626.84 g/mol
Exact Mass626.30
IUPAC Name4-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-5,6-dihydronaphthalen-1-yl]-2-methylphenyl]-5-methyl-9-naphthalen-2-ylpyrene
SMILESC=Cc1cc2c(c(-c3ccc(-c4c(C)c5cccc6c(-c7ccc8ccccc8c7)cc7cccc4c7c65)c(C)c3)c1/C=C\C)C=CCC2
InChIInChI=1S/C49H38/c1-5-13-41-32(6-2)27-35-16-9-10-18-42(35)47(41)38-24-25-39(30(3)26-38)46-31(4)40-19-12-20-43-45(29-37-17-11-21-44(46)48(37)49(40)43)36-23-22-33-14-7-8-15-34(33)28-36/h5-8,10-15,17-29H,2,9,16H2,1,3-4H3/b13-5-
InChIKeyBDFNZWNWPNMHDG-ACAGNQJTSA-N
XLogP13.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500626.84
LogP ≤ 513.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-(7-benzo[e]pyren-4-ylnaphthalen-2-yl)benzo[e]pyrene
CID 59805106
5-[10-(3-naphthalen-2-ylphenyl)-1,2-dihydroanthracen-9-yl]benzo[c]phenanthrene
CID 143811534
10-[4-(3,4-dimethylphenyl)-2-methyl-3-[(Z)-prop-1-enyl]naphthalen-1-yl]-4-methyl-3,4-dihydrophenanthrene
CID 143477658
9-[4-[3-[4-[3,4-bis(ethenyl)naphthalen-1-yl]-2-methylphenyl]phenyl]-3-methylphenyl]phenanthrene
CID 143742640
1-(2-ethenylphenyl)-10-methyl-9-(6-naphthalen-2-ylnaphthalen-2-yl)phenanthrene
CID 144681108
9-[3-ethenyl-4-naphthalen-2-yl-2-[(Z)-prop-1-enyl]naphthalen-1-yl]-10-naphthalen-2-ylanthracene
CID 143595046
10-[4-ethenyl-3-[(Z)-prop-1-enyl]phenyl]-2-(4-methylphenyl)-9-naphthalen-2-ylanthracene
CID 145000887
9-[4-(1,2-dihydrophenanthren-9-yl)phenyl]-10-naphthalen-1-ylanthracene;9-naphthalen-1-yl-10-(4-naphthalen-2-ylnaphthalen-1-yl)anthracene;9-naphthalen-1-yl-10-(3-phenanthren-9-ylphenyl)anthracene;9-naphthalen-1-yl-10-(4-phenylnaphthalen-1-yl)anthracene;9-naphthalen-1-yl-10-(6-phenylnaphthalen-2-yl)anthracene
CID 159025961
2-methoxy-1-[2-methoxy-3-(4-methoxyphenyl)-5,6-dihydronaphthalen-1-yl]-3-(4-methoxyphenyl)naphthalene
CID 146294520
1-[4-ethenyl-2-methyl-3-[(Z)-prop-1-enyl]phenyl]-2-methylnaphthalene
CID 142261922
ethane;9-[3-(3-ethenyl-4-ethyl-5,6-dihydronaphthalen-1-yl)phenyl]-10-(4-phenanthren-9-ylphenyl)anthracene
CID 143848419
5-(9,10-dinaphthalen-2-ylanthracen-2-yl)-9,10-dihydronaphtho[1,2-b][1]benzofuran
CID 163943962

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-5,6-dihydronaphthalen-1-yl]-2-methylphenyl]-5-methyl-9-naphthalen-2-ylpyrene?
The IUPAC name of 4-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-5,6-dihydronaphthalen-1-yl]-2-methylphenyl]-5-methyl-9-naphthalen-2-ylpyrene (CID 145032184) is 4-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-5,6-dihydronaphthalen-1-yl]-2-methylphenyl]-5-methyl-9-naphthalen-2-ylpyrene.
What is the SMILES notation for 4-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-5,6-dihydronaphthalen-1-yl]-2-methylphenyl]-5-methyl-9-naphthalen-2-ylpyrene?
The canonical SMILES for 4-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-5,6-dihydronaphthalen-1-yl]-2-methylphenyl]-5-methyl-9-naphthalen-2-ylpyrene is C=Cc1cc2c(c(-c3ccc(-c4c(C)c5cccc6c(-c7ccc8ccccc8c7)cc7cccc4c7c65)c(C)c3)c1/C=C\C)C=CCC2.
What is the InChIKey of 4-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-5,6-dihydronaphthalen-1-yl]-2-methylphenyl]-5-methyl-9-naphthalen-2-ylpyrene?
The InChIKey is BDFNZWNWPNMHDG-ACAGNQJTSA-N. The full InChI is InChI=1S/C49H38/c1-5-13-41-32(6-2)27-35-16-9-10-18-42(35)47(41)38-24-25-39(30(3)26-38)46-31(4)40-19-12-20-43-45(29-37-17-11-21-44(46)48(37)49(40)43)36-23-22-33-14-7-8-15-34(33)28-36/h5-8,10-15,17-29H,2,9,16H2,1,3-4H3/b13-5-.
What are the key properties of 4-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-5,6-dihydronaphthalen-1-yl]-2-methylphenyl]-5-methyl-9-naphthalen-2-ylpyrene?
4-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-5,6-dihydronaphthalen-1-yl]-2-methylphenyl]-5-methyl-9-naphthalen-2-ylpyrene has a molecular weight of 626.84 g/mol, XLogP of 13.99, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-ethenyl-2-[(Z)-prop-1-enyl]-5,6-dihydronaphthalen-1-yl]-2-methylphenyl]-5-methyl-9-naphthalen-2-ylpyrene is sourced from PubChem (CID 145032184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).