9-[4-[4-[4-(1,2-dihydroanthracen-9-yl)phenyl]-2,3-diphenylcyclopenta-1,3-dien-1-yl]phenyl]anthracene

C57H40 — CID 143850889

IUPAC9-[4-[4-[4-(1,2-dihydroanthracen-9-yl)phenyl]-2,3-diphenylcyclopenta-1,3-dien-1-yl]phenyl]anthracene
SMILESC1=Cc2cc3ccccc3c(-c3ccc(C4=C(c5ccccc5)C(c5ccccc5)=C(c5ccc(-c6c7ccccc7cc7ccccc67)cc5)C4)cc3)c2CC1
InChIInChI=1S/C57H40/c1-3-15-40(16-4-1)56-52(38-27-31-42(32-28-38)54-48-23-11-7-19-44(48)35-45-20-8-12-24-49(45)54)37-53(57(56)41-17-5-2-6-18-41)39-29-33-43(34-30-39)55-50-25-13-9-21-46(50)36-47-22-10-14-26-51(47)55/h1-13,15-25,27-36H,14,26,37H2
InChIKeyHKDFUAOWCKJEKG-UHFFFAOYSA-N
MW724.95 g/mol
LogP15.37
Rot. Bonds6

About 9-[4-[4-[4-(1,2-dihydroanthracen-9-yl)phenyl]-2,3-diphenylcyclopenta-1,3-dien-1-yl]phenyl]anthracene

9-[4-[4-[4-(1,2-dihydroanthracen-9-yl)phenyl]-2,3-diphenylcyclopenta-1,3-dien-1-yl]phenyl]anthracene (PubChem CID 143850889) has the molecular formula C57H40 and a molecular weight of 724.95 g/mol. Its IUPAC name is 9-[4-[4-[4-(1,2-dihydroanthracen-9-yl)phenyl]-2,3-diphenylcyclopenta-1,3-dien-1-yl]phenyl]anthracene.

Molecular Properties

Compound Name9-[4-[4-[4-(1,2-dihydroanthracen-9-yl)phenyl]-2,3-diphenylcyclopenta-1,3-dien-1-yl]phenyl]anthracene
PubChem CID143850889
Molecular FormulaC57H40
Molecular Weight724.95 g/mol
Exact Mass724.31
IUPAC Name9-[4-[4-[4-(1,2-dihydroanthracen-9-yl)phenyl]-2,3-diphenylcyclopenta-1,3-dien-1-yl]phenyl]anthracene
SMILESC1=Cc2cc3ccccc3c(-c3ccc(C4=C(c5ccccc5)C(c5ccccc5)=C(c5ccc(-c6c7ccccc7cc7ccccc67)cc5)C4)cc3)c2CC1
InChIInChI=1S/C57H40/c1-3-15-40(16-4-1)56-52(38-27-31-42(32-28-38)54-48-23-11-7-19-44(48)35-45-20-8-12-24-49(45)54)37-53(57(56)41-17-5-2-6-18-41)39-29-33-43(34-30-39)55-50-25-13-9-21-46(50)36-47-22-10-14-26-51(47)55/h1-13,15-25,27-36H,14,26,37H2
InChIKeyHKDFUAOWCKJEKG-UHFFFAOYSA-N
XLogP15.37
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.95
LogP ≤ 515.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

4-phenyl-3H-cyclopenta[b]naphthalene
CID 23626827
9-(3,4-dihydrophenanthren-9-yl)-10-(4-naphthalen-2-ylphenyl)anthracene
CID 152841086
9-[4-(7,8-dihydronaphthalen-1-yl)-3-phenylphenyl]-10-naphthalen-2-ylanthracene
CID 143300944
N-(4-anthracen-9-ylphenyl)-4-phenylaniline
CID 134240819
9-(3-anthracen-9-ylphenyl)-10-phenylanthracene
CID 58321138
7-phenyl-1H-benzo[a]phenalene
CID 123339863
4-anthracen-9-yl-N,N-diphenylaniline
CID 20625761
N-(4-anthracen-9-ylphenyl)-4-phenylaniline;ethane
CID 142283277
9-[3-(5,6-dihydronaphthalen-2-yl)phenyl]-2,10-diphenylanthracene
CID 168993984
2-methyl-4-phenyl-1,3-dihydrobenzo[f]isoindole
CID 12552017
2-(4-anthracen-9-ylphenyl)triphenylene
CID 165006597
9-(3-phenylphenyl)-10-[3-(3-phenylphenyl)phenyl]-1,2-dihydroanthracene
CID 144568833

Frequently Asked Questions

What is the IUPAC name of 9-[4-[4-[4-(1,2-dihydroanthracen-9-yl)phenyl]-2,3-diphenylcyclopenta-1,3-dien-1-yl]phenyl]anthracene?
The IUPAC name of 9-[4-[4-[4-(1,2-dihydroanthracen-9-yl)phenyl]-2,3-diphenylcyclopenta-1,3-dien-1-yl]phenyl]anthracene (CID 143850889) is 9-[4-[4-[4-(1,2-dihydroanthracen-9-yl)phenyl]-2,3-diphenylcyclopenta-1,3-dien-1-yl]phenyl]anthracene.
What is the SMILES notation for 9-[4-[4-[4-(1,2-dihydroanthracen-9-yl)phenyl]-2,3-diphenylcyclopenta-1,3-dien-1-yl]phenyl]anthracene?
The canonical SMILES for 9-[4-[4-[4-(1,2-dihydroanthracen-9-yl)phenyl]-2,3-diphenylcyclopenta-1,3-dien-1-yl]phenyl]anthracene is C1=Cc2cc3ccccc3c(-c3ccc(C4=C(c5ccccc5)C(c5ccccc5)=C(c5ccc(-c6c7ccccc7cc7ccccc67)cc5)C4)cc3)c2CC1.
What is the InChIKey of 9-[4-[4-[4-(1,2-dihydroanthracen-9-yl)phenyl]-2,3-diphenylcyclopenta-1,3-dien-1-yl]phenyl]anthracene?
The InChIKey is HKDFUAOWCKJEKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H40/c1-3-15-40(16-4-1)56-52(38-27-31-42(32-28-38)54-48-23-11-7-19-44(48)35-45-20-8-12-24-49(45)54)37-53(57(56)41-17-5-2-6-18-41)39-29-33-43(34-30-39)55-50-25-13-9-21-46(50)36-47-22-10-14-26-51(47)55/h1-13,15-25,27-36H,14,26,37H2.
What are the key properties of 9-[4-[4-[4-(1,2-dihydroanthracen-9-yl)phenyl]-2,3-diphenylcyclopenta-1,3-dien-1-yl]phenyl]anthracene?
9-[4-[4-[4-(1,2-dihydroanthracen-9-yl)phenyl]-2,3-diphenylcyclopenta-1,3-dien-1-yl]phenyl]anthracene has a molecular weight of 724.95 g/mol, XLogP of 15.37, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[4-[4-[4-(1,2-dihydroanthracen-9-yl)phenyl]-2,3-diphenylcyclopenta-1,3-dien-1-yl]phenyl]anthracene is sourced from PubChem (CID 143850889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).