3-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]phenyl]-9-(3-phenanthren-9-ylphenyl)phenanthrene

C54H42 — CID 143808978

IUPAC3-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]phenyl]-9-(3-phenanthren-9-ylphenyl)phenanthrene
SMILESC/C=C\c1cc(-c2cccc(-c3ccc4cc(-c5cccc(-c6cc7ccccc7c7ccccc67)c5)c5ccccc5c4c3)c2)c(/C=C\C)c(C)c1C
InChIInChI=1S/C54H42/c1-5-15-37-31-51(45(16-6-2)36(4)35(37)3)40-19-13-18-38(29-40)39-27-28-44-34-54(50-26-12-11-25-49(50)52(44)32-39)42-21-14-20-41(30-42)53-33-43-17-7-8-22-46(43)47-23-9-10-24-48(47)53/h5-34H,1-4H3/b15-5-,16-6-
InChIKeyMNZUZVIFFZJDRB-KNBRTIFXSA-N
MW690.93 g/mol
LogP15.65
Rot. Bonds6

About 3-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]phenyl]-9-(3-phenanthren-9-ylphenyl)phenanthrene

3-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]phenyl]-9-(3-phenanthren-9-ylphenyl)phenanthrene (PubChem CID 143808978) has the molecular formula C54H42 and a molecular weight of 690.93 g/mol. Its IUPAC name is 3-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]phenyl]-9-(3-phenanthren-9-ylphenyl)phenanthrene.

Molecular Properties

Compound Name3-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]phenyl]-9-(3-phenanthren-9-ylphenyl)phenanthrene
PubChem CID143808978
Molecular FormulaC54H42
Molecular Weight690.93 g/mol
Exact Mass690.33
IUPAC Name3-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]phenyl]-9-(3-phenanthren-9-ylphenyl)phenanthrene
SMILESC/C=C\c1cc(-c2cccc(-c3ccc4cc(-c5cccc(-c6cc7ccccc7c7ccccc67)c5)c5ccccc5c4c3)c2)c(/C=C\C)c(C)c1C
InChIInChI=1S/C54H42/c1-5-15-37-31-51(45(16-6-2)36(4)35(37)3)40-19-13-18-38(29-40)39-27-28-44-34-54(50-26-12-11-25-49(50)52(44)32-39)42-21-14-20-41(30-42)53-33-43-17-7-8-22-46(43)47-23-9-10-24-48(47)53/h5-34H,1-4H3/b15-5-,16-6-
InChIKeyMNZUZVIFFZJDRB-KNBRTIFXSA-N
XLogP15.65
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.93
LogP ≤ 515.65
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

9-[3-[6-(6-phenanthren-9-ylnaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthrene;9-[3-[6-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]phenyl]phenanthrene
CID 158676895
2-[4-(6-phenanthren-9-ylnaphthalen-2-yl)phenyl]triphenylene;2-[3-[6-(6-phenylnaphthalen-2-yl)naphthalen-2-yl]phenyl]triphenylene;2-[3-(3-triphenylen-2-ylphenyl)phenyl]triphenylene;2-[4-(4-triphenylen-2-ylphenyl)phenyl]triphenylene
CID 159620221
9-[3-methyl-5-(3-methyl-5-phenanthren-9-ylphenyl)phenyl]phenanthrene;9-[3-(4-naphthalen-2-ylphenyl)phenyl]phenanthrene;9-[4-(3-naphthalen-2-ylphenyl)phenyl]phenanthrene;3-[3-(4-phenanthren-9-ylphenyl)phenyl]phenanthrene;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;9-[3-(4-phenanthren-9-ylphenyl)phenyl]phenanthrene;9-[4-(4-phenanthren-9-ylphenyl)phenyl]phenanthrene
CID 158279425
9-[4-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]phenanthrene
CID 23386729
2-(3-phenanthren-9-ylphenyl)-7-[7-(2-phenylphenyl)phenanthren-2-yl]phenanthrene
CID 59629226
9-[4-[3-[4-[3,4-bis(ethenyl)naphthalen-1-yl]-2-methylphenyl]phenyl]-3-methylphenyl]phenanthrene
CID 143742640
9-[3-(6-naphthalen-2-yl-4,8-diphenylnaphthalen-2-yl)phenyl]phenanthrene
CID 58160982
N-[3-[4-methyl-3-[(Z)-prop-1-enyl]naphthalen-2-yl]phenyl]-N-(3-phenanthren-9-ylphenyl)dibenzofuran-1-amine
CID 142614731
9,10-bis(ethenyl)-6-(3-phenanthren-9-ylphenyl)-2-phenylphenanthrene
CID 143742613
ethane;4-ethenyl-2-(4-phenanthren-9-ylphenyl)-3-[(Z)-prop-1-enyl]phenanthrene
CID 143743010
2-phenanthren-9-yl-10-(3-phenylphenyl)-9-(4-phenylphenyl)anthracene
CID 59002225
2-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]-5-[4-(2-methyl-3-pyridinyl)phenyl]phenyl]-4,6-diphenylpyrimidine
CID 144734460

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]phenyl]-9-(3-phenanthren-9-ylphenyl)phenanthrene?
The IUPAC name of 3-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]phenyl]-9-(3-phenanthren-9-ylphenyl)phenanthrene (CID 143808978) is 3-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]phenyl]-9-(3-phenanthren-9-ylphenyl)phenanthrene.
What is the SMILES notation for 3-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]phenyl]-9-(3-phenanthren-9-ylphenyl)phenanthrene?
The canonical SMILES for 3-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]phenyl]-9-(3-phenanthren-9-ylphenyl)phenanthrene is C/C=C\c1cc(-c2cccc(-c3ccc4cc(-c5cccc(-c6cc7ccccc7c7ccccc67)c5)c5ccccc5c4c3)c2)c(/C=C\C)c(C)c1C.
What is the InChIKey of 3-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]phenyl]-9-(3-phenanthren-9-ylphenyl)phenanthrene?
The InChIKey is MNZUZVIFFZJDRB-KNBRTIFXSA-N. The full InChI is InChI=1S/C54H42/c1-5-15-37-31-51(45(16-6-2)36(4)35(37)3)40-19-13-18-38(29-40)39-27-28-44-34-54(50-26-12-11-25-49(50)52(44)32-39)42-21-14-20-41(30-42)53-33-43-17-7-8-22-46(43)47-23-9-10-24-48(47)53/h5-34H,1-4H3/b15-5-,16-6-.
What are the key properties of 3-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]phenyl]-9-(3-phenanthren-9-ylphenyl)phenanthrene?
3-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]phenyl]-9-(3-phenanthren-9-ylphenyl)phenanthrene has a molecular weight of 690.93 g/mol, XLogP of 15.65, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3,4-dimethyl-2,5-bis[(Z)-prop-1-enyl]phenyl]phenyl]-9-(3-phenanthren-9-ylphenyl)phenanthrene is sourced from PubChem (CID 143808978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).