9-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-10-naphthalen-1-ylanthracene

C42H30 — CID 159326588

IUPAC9-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-10-naphthalen-1-ylanthracene
SMILESC=C/C=C(\C=C)c1cc(-c2ccccc2)cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c1
InChIInChI=1S/C42H30/c1-3-15-29(4-2)32-26-33(30-16-6-5-7-17-30)28-34(27-32)41-37-21-10-12-23-39(37)42(40-24-13-11-22-38(40)41)36-25-14-19-31-18-8-9-20-35(31)36/h3-28H,1-2H2/b29-15+
InChIKeyRUFOCEQFUDEWTR-WKULSOCRSA-N
MW534.70 g/mol
LogP11.90
Rot. Bonds6

About 9-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-10-naphthalen-1-ylanthracene

9-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-10-naphthalen-1-ylanthracene (PubChem CID 159326588) has the molecular formula C42H30 and a molecular weight of 534.70 g/mol. Its IUPAC name is 9-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-10-naphthalen-1-ylanthracene.

Molecular Properties

Compound Name9-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-10-naphthalen-1-ylanthracene
PubChem CID159326588
Molecular FormulaC42H30
Molecular Weight534.70 g/mol
Exact Mass534.23
IUPAC Name9-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-10-naphthalen-1-ylanthracene
SMILESC=C/C=C(\C=C)c1cc(-c2ccccc2)cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c1
InChIInChI=1S/C42H30/c1-3-15-29(4-2)32-26-33(30-16-6-5-7-17-30)28-34(27-32)41-37-21-10-12-23-39(37)42(40-24-13-11-22-38(40)41)36-25-14-19-31-18-8-9-20-35(31)36/h3-28H,1-2H2/b29-15+
InChIKeyRUFOCEQFUDEWTR-WKULSOCRSA-N
XLogP11.90
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[10-[5-[10-[4-(N-[4-[(3E)-hexa-1,3,5-trien-3-yl]phenyl]anilino)phenyl]anthracen-9-yl]naphthalen-1-yl]anthracen-9-yl]phenyl]-N,4-diphenylaniline
CID 143567046
4-(3,5-diphenylphenyl)-N-[4-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]phenyl]aniline
CID 145003943
9-(3,5-diphenylphenyl)-10-naphthalen-1-ylanthracen-2-ol
CID 89327969
10-naphthalen-1-yl-2-phenyl-9-(3-phenylphenyl)anthracene
CID 58323039
9-naphthalen-1-yl-2-phenyl-10-(3-phenylphenyl)anthracene
CID 58323615
9-naphthalen-1-yl-10-[3-(4-naphthalen-1-ylphenyl)phenyl]anthracene
CID 142696935
9-naphthalen-1-yl-10-[7-[3-[3-(3-phenylphenyl)phenyl]phenyl]naphthalen-2-yl]anthracene
CID 140855946
9-naphthalen-1-yl-10-[4-(4-naphthalen-1-ylnaphthalen-1-yl)phenyl]anthracene;9-naphthalen-1-yl-10-[4-(4-phenylnaphthalen-1-yl)phenyl]anthracene;9-naphthalen-1-yl-10-[4-(3-phenylphenyl)phenyl]anthracene
CID 159990389
9-(3,5-dinaphthalen-1-ylphenyl)-10-naphthalen-1-yl-2-phenylanthracene
CID 58323308
9-(4-naphthalen-1-ylphenyl)-10-[4-(3-phenylphenyl)phenyl]anthracene
CID 59398966
9,10-dinaphthalen-1-ylanthracene;9,10-dinaphthalen-2-ylanthracene;9,10-diphenylanthracene;9-naphthalen-1-yl-10-naphthalen-2-ylanthracene;9-naphthalen-1-yl-10-(3-naphthalen-2-ylphenyl)anthracene;9-naphthalen-1-yl-10-(3-phenylphenyl)anthracene
CID 159190052
bis(9-naphthalen-1-yl-10-(3-naphthalen-2-ylphenyl)anthracene);9-naphthalen-1-yl-10-(4-naphthalen-2-ylphenyl)anthracene;9-naphthalen-1-yl-10-(6-phenylnaphthalen-2-yl)anthracene
CID 160765049

Frequently Asked Questions

What is the IUPAC name of 9-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-10-naphthalen-1-ylanthracene?
The IUPAC name of 9-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-10-naphthalen-1-ylanthracene (CID 159326588) is 9-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-10-naphthalen-1-ylanthracene.
What is the SMILES notation for 9-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-10-naphthalen-1-ylanthracene?
The canonical SMILES for 9-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-10-naphthalen-1-ylanthracene is C=C/C=C(\C=C)c1cc(-c2ccccc2)cc(-c2c3ccccc3c(-c3cccc4ccccc34)c3ccccc23)c1.
What is the InChIKey of 9-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-10-naphthalen-1-ylanthracene?
The InChIKey is RUFOCEQFUDEWTR-WKULSOCRSA-N. The full InChI is InChI=1S/C42H30/c1-3-15-29(4-2)32-26-33(30-16-6-5-7-17-30)28-34(27-32)41-37-21-10-12-23-39(37)42(40-24-13-11-22-38(40)41)36-25-14-19-31-18-8-9-20-35(31)36/h3-28H,1-2H2/b29-15+.
What are the key properties of 9-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-10-naphthalen-1-ylanthracene?
9-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-10-naphthalen-1-ylanthracene has a molecular weight of 534.70 g/mol, XLogP of 11.90, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[3-[(3E)-hexa-1,3,5-trien-3-yl]-5-phenylphenyl]-10-naphthalen-1-ylanthracene is sourced from PubChem (CID 159326588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).