2-[10-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]anthracen-9-yl]-9,10-dinaphthalen-2-ylanthracene

C61H44 — CID 143535661

IUPAC2-[10-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]anthracen-9-yl]-9,10-dinaphthalen-2-ylanthracene
SMILESC/C=C(\C=C/CC)c1ccc(-c2c3ccccc3c(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)c3ccccc23)cc1
InChIInChI=1S/C61H44/c1-3-5-16-40(4-2)43-27-31-44(32-28-43)58-50-21-10-12-23-52(50)60(53-24-13-11-22-51(53)58)49-35-36-56-57(39-49)61(48-34-30-42-18-7-9-20-46(42)38-48)55-26-15-14-25-54(55)59(56)47-33-29-41-17-6-8-19-45(41)37-47/h4-39H,3H2,1-2H3/b16-5-,40-4+
InChIKeySQRGXDHRIMRFHH-AFIXAFGCSA-N
MW777.02 g/mol
LogP17.64
Rot. Bonds7

About 2-[10-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]anthracen-9-yl]-9,10-dinaphthalen-2-ylanthracene

2-[10-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]anthracen-9-yl]-9,10-dinaphthalen-2-ylanthracene (PubChem CID 143535661) has the molecular formula C61H44 and a molecular weight of 777.02 g/mol. Its IUPAC name is 2-[10-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]anthracen-9-yl]-9,10-dinaphthalen-2-ylanthracene.

Molecular Properties

Compound Name2-[10-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]anthracen-9-yl]-9,10-dinaphthalen-2-ylanthracene
PubChem CID143535661
Molecular FormulaC61H44
Molecular Weight777.02 g/mol
Exact Mass776.34
IUPAC Name2-[10-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]anthracen-9-yl]-9,10-dinaphthalen-2-ylanthracene
SMILESC/C=C(\C=C/CC)c1ccc(-c2c3ccccc3c(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)c3ccccc23)cc1
InChIInChI=1S/C61H44/c1-3-5-16-40(4-2)43-27-31-44(32-28-43)58-50-21-10-12-23-52(50)60(53-24-13-11-22-51(53)58)49-35-36-56-57(39-49)61(48-34-30-42-18-7-9-20-46(42)38-48)55-26-15-14-25-54(55)59(56)47-33-29-41-17-6-8-19-45(41)37-47/h4-39H,3H2,1-2H3/b16-5-,40-4+
InChIKeySQRGXDHRIMRFHH-AFIXAFGCSA-N
XLogP17.64
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.02
LogP ≤ 517.64
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

2-[4-[10-[(3Z,4Z)-4-ethylidene-3-propylidenecyclohexa-1,5-dien-1-yl]anthracen-9-yl]phenyl]-9,10-dinaphthalen-2-ylanthracene
CID 143535613
(1E,3Z)-3-methyl-2-[4-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]phenyl]hexa-1,3-dien-1-amine
CID 88554674
9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene
CID 59136606
ethane;9-[3-[(2E,4Z)-hexa-2,4-dien-3-yl]-5-phenylphenyl]-10-naphthalen-2-ylanthracene
CID 143094204
10-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-9-phenylanthracene
CID 166566465
2-(2,10-dinaphthalen-2-ylanthracen-9-yl)triphenylene
CID 58322673
9-(4-ethylphenyl)-10-naphthalen-2-ylanthracene
CID 142403047
9-naphthalen-2-yl-2-(3-naphthalen-2-ylphenyl)-10-(4-naphthalen-2-ylphenyl)anthracene
CID 162700922
10-naphthalen-2-yl-9-[6-[6-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-2-yl]naphthalen-2-yl]-2-phenylanthracene
CID 123979436
9-naphthalen-2-yl-10-phenyl-2,6-bis(4-phenylphenyl)anthracene
CID 123814094
2,6-dinaphthalen-2-yl-9,10-diphenylanthracene;9,10-dinaphthalen-2-yl-2,6-diphenylanthracene;2,6,9,10-tetraphenylanthracene
CID 158610723
2-[4-[10-[4-[(1E,3E,4Z)-3-ethylidenehexa-1,4-dienyl]phenyl]anthracen-9-yl]phenyl]-9,10-dinaphthalen-2-ylanthracene
CID 143535553

Frequently Asked Questions

What is the IUPAC name of 2-[10-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]anthracen-9-yl]-9,10-dinaphthalen-2-ylanthracene?
The IUPAC name of 2-[10-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]anthracen-9-yl]-9,10-dinaphthalen-2-ylanthracene (CID 143535661) is 2-[10-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]anthracen-9-yl]-9,10-dinaphthalen-2-ylanthracene.
What is the SMILES notation for 2-[10-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]anthracen-9-yl]-9,10-dinaphthalen-2-ylanthracene?
The canonical SMILES for 2-[10-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]anthracen-9-yl]-9,10-dinaphthalen-2-ylanthracene is C/C=C(\C=C/CC)c1ccc(-c2c3ccccc3c(-c3ccc4c(-c5ccc6ccccc6c5)c5ccccc5c(-c5ccc6ccccc6c5)c4c3)c3ccccc23)cc1.
What is the InChIKey of 2-[10-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]anthracen-9-yl]-9,10-dinaphthalen-2-ylanthracene?
The InChIKey is SQRGXDHRIMRFHH-AFIXAFGCSA-N. The full InChI is InChI=1S/C61H44/c1-3-5-16-40(4-2)43-27-31-44(32-28-43)58-50-21-10-12-23-52(50)60(53-24-13-11-22-51(53)58)49-35-36-56-57(39-49)61(48-34-30-42-18-7-9-20-46(42)38-48)55-26-15-14-25-54(55)59(56)47-33-29-41-17-6-8-19-45(41)37-47/h4-39H,3H2,1-2H3/b16-5-,40-4+.
What are the key properties of 2-[10-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]anthracen-9-yl]-9,10-dinaphthalen-2-ylanthracene?
2-[10-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]anthracen-9-yl]-9,10-dinaphthalen-2-ylanthracene has a molecular weight of 777.02 g/mol, XLogP of 17.64, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[10-[4-[(2E,4Z)-hepta-2,4-dien-3-yl]phenyl]anthracen-9-yl]-9,10-dinaphthalen-2-ylanthracene is sourced from PubChem (CID 143535661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).