9-[2-[4-[4-(2-phenanthren-9-ylethenyl)phenyl]phenyl]ethenyl]phenanthrene

C44H30 — CID 76595771

IUPAC9-[2-[4-[4-(2-phenanthren-9-ylethenyl)phenyl]phenyl]ethenyl]phenanthrene
SMILESC(=Cc1cc2ccccc2c2ccccc12)c1ccc(-c2ccc(C=Cc3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C44H30/c1-3-11-39-35(9-1)29-37(41-13-5-7-15-43(39)41)27-21-31-17-23-33(24-18-31)34-25-19-32(20-26-34)22-28-38-30-36-10-2-4-12-40(36)44-16-8-6-14-42(38)44/h1-30H
InChIKeyOSVMDLSEQQWBQZ-UHFFFAOYSA-N
MW558.72 g/mol
LogP12.31
Rot. Bonds5

About 9-[2-[4-[4-(2-phenanthren-9-ylethenyl)phenyl]phenyl]ethenyl]phenanthrene

9-[2-[4-[4-(2-phenanthren-9-ylethenyl)phenyl]phenyl]ethenyl]phenanthrene (PubChem CID 76595771) has the molecular formula C44H30 and a molecular weight of 558.72 g/mol. Its IUPAC name is 9-[2-[4-[4-(2-phenanthren-9-ylethenyl)phenyl]phenyl]ethenyl]phenanthrene.

Molecular Properties

Compound Name9-[2-[4-[4-(2-phenanthren-9-ylethenyl)phenyl]phenyl]ethenyl]phenanthrene
PubChem CID76595771
Molecular FormulaC44H30
Molecular Weight558.72 g/mol
Exact Mass558.23
IUPAC Name9-[2-[4-[4-(2-phenanthren-9-ylethenyl)phenyl]phenyl]ethenyl]phenanthrene
SMILESC(=Cc1cc2ccccc2c2ccccc12)c1ccc(-c2ccc(C=Cc3cc4ccccc4c4ccccc34)cc2)cc1
InChIInChI=1S/C44H30/c1-3-11-39-35(9-1)29-37(41-13-5-7-15-43(39)41)27-21-31-17-23-33(24-18-31)34-25-19-32(20-26-34)22-28-38-30-36-10-2-4-12-40(36)44-16-8-6-14-42(38)44/h1-30H
InChIKeyOSVMDLSEQQWBQZ-UHFFFAOYSA-N
XLogP12.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.72
LogP ≤ 512.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-[2-[4-[4-[di(phenanthren-9-yl)amino]phenyl]phenyl]ethenyl]phenyl]phenyl]-N-phenanthren-9-ylphenanthren-9-amine
CID 90908670
9-[4-[(E)-2-[4-[(E)-prop-1-enyl]phenyl]ethenyl]phenyl]phenanthrene
CID 23386729
10,16-bis[(E)-2-(4-phenylphenyl)ethenyl]-12,14-dioxapentacyclo[13.8.0.02,11.03,8.018,23]tricosa-1(15),2(11),3,5,7,9,16,18,20,22-decaene
CID 162498649
N-[4-[4-[(E)-2-[4-[4-(4-tert-butyl-N-phenanthren-9-ylanilino)phenyl]phenyl]ethenyl]phenyl]phenyl]-N-(4-tert-butylphenyl)phenanthren-9-amine
CID 89067797
N-[4-[2-[4-[4-(3,5-dimethyl-N-phenanthren-9-ylanilino)phenyl]phenyl]ethenyl]phenyl]-N-(3,5-dimethylphenyl)phenanthren-9-amine
CID 91593050
1-[(E)-2-[4-[(E)-2-naphthalen-1-ylethenyl]phenyl]ethenyl]naphthalene
CID 139196261
2,3-bis[2-(4-methylphenyl)ethenyl]naphthalene;ethane
CID 90817407
N-(2-methylphenyl)-N-[4-[4-[2-[4-(N-phenylanilino)phenyl]ethenyl]phenyl]phenyl]phenanthren-9-amine
CID 91467214
1,4-bis[(Z)-2-(4-methylphenyl)ethenyl]naphthalene
CID 147563124
3-[(Z)-2-phenylethenyl]chrysene
CID 14241298
9-naphthalen-2-yl-10-[4-[2-(4-naphthalen-2-ylphenyl)ethenyl]phenyl]anthracene
CID 123412667
9-[4-(3,5-diphenylphenyl)phenyl]-10-[4-[2-(4-naphthalen-1-ylnaphthalen-1-yl)ethenyl]phenyl]anthracene
CID 123749528

Frequently Asked Questions

What is the IUPAC name of 9-[2-[4-[4-(2-phenanthren-9-ylethenyl)phenyl]phenyl]ethenyl]phenanthrene?
The IUPAC name of 9-[2-[4-[4-(2-phenanthren-9-ylethenyl)phenyl]phenyl]ethenyl]phenanthrene (CID 76595771) is 9-[2-[4-[4-(2-phenanthren-9-ylethenyl)phenyl]phenyl]ethenyl]phenanthrene.
What is the SMILES notation for 9-[2-[4-[4-(2-phenanthren-9-ylethenyl)phenyl]phenyl]ethenyl]phenanthrene?
The canonical SMILES for 9-[2-[4-[4-(2-phenanthren-9-ylethenyl)phenyl]phenyl]ethenyl]phenanthrene is C(=Cc1cc2ccccc2c2ccccc12)c1ccc(-c2ccc(C=Cc3cc4ccccc4c4ccccc34)cc2)cc1.
What is the InChIKey of 9-[2-[4-[4-(2-phenanthren-9-ylethenyl)phenyl]phenyl]ethenyl]phenanthrene?
The InChIKey is OSVMDLSEQQWBQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H30/c1-3-11-39-35(9-1)29-37(41-13-5-7-15-43(39)41)27-21-31-17-23-33(24-18-31)34-25-19-32(20-26-34)22-28-38-30-36-10-2-4-12-40(36)44-16-8-6-14-42(38)44/h1-30H.
What are the key properties of 9-[2-[4-[4-(2-phenanthren-9-ylethenyl)phenyl]phenyl]ethenyl]phenanthrene?
9-[2-[4-[4-(2-phenanthren-9-ylethenyl)phenyl]phenyl]ethenyl]phenanthrene has a molecular weight of 558.72 g/mol, XLogP of 12.31, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-[4-[4-(2-phenanthren-9-ylethenyl)phenyl]phenyl]ethenyl]phenanthrene is sourced from PubChem (CID 76595771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).