2-[4-[10-[4-[(1E,3E,4Z)-3-ethylidenehexa-1,4-dienyl]phenyl]anthracen-9-yl]phenyl]-9,10-dinaphthalen-2-ylanthracene

C68H48 — CID 143535553

IUPAC2-[4-[10-[4-[(1E,3E,4Z)-3-ethylidenehexa-1,4-dienyl]phenyl]anthracen-9-yl]phenyl]-9,10-dinaphthalen-2-ylanthracene
SMILESC/C=C\C(\C=C\c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5c(-c6ccc7ccccc7c6)c6ccccc6c(-c6ccc7ccccc7c6)c5c4)cc3)c3ccccc23)cc1)=C/C
InChIInChI=1S/C68H48/c1-3-15-45(4-2)26-27-46-28-30-50(31-29-46)65-57-20-9-11-22-59(57)66(60-23-12-10-21-58(60)65)51-36-32-49(33-37-51)54-40-41-63-64(44-54)68(56-39-35-48-17-6-8-19-53(48)43-56)62-25-14-13-24-61(62)67(63)55-38-34-47-16-5-7-18-52(47)42-55/h3-44H,1-2H3/b15-3-,27-26+,45-4+
InChIKeyRQUBOTUOZBYUMF-IIFJGIHUSA-N
MW865.13 g/mol
LogP19.48
Rot. Bonds8

About 2-[4-[10-[4-[(1E,3E,4Z)-3-ethylidenehexa-1,4-dienyl]phenyl]anthracen-9-yl]phenyl]-9,10-dinaphthalen-2-ylanthracene

2-[4-[10-[4-[(1E,3E,4Z)-3-ethylidenehexa-1,4-dienyl]phenyl]anthracen-9-yl]phenyl]-9,10-dinaphthalen-2-ylanthracene (PubChem CID 143535553) has the molecular formula C68H48 and a molecular weight of 865.13 g/mol. Its IUPAC name is 2-[4-[10-[4-[(1E,3E,4Z)-3-ethylidenehexa-1,4-dienyl]phenyl]anthracen-9-yl]phenyl]-9,10-dinaphthalen-2-ylanthracene.

Molecular Properties

Compound Name2-[4-[10-[4-[(1E,3E,4Z)-3-ethylidenehexa-1,4-dienyl]phenyl]anthracen-9-yl]phenyl]-9,10-dinaphthalen-2-ylanthracene
PubChem CID143535553
Molecular FormulaC68H48
Molecular Weight865.13 g/mol
Exact Mass864.38
IUPAC Name2-[4-[10-[4-[(1E,3E,4Z)-3-ethylidenehexa-1,4-dienyl]phenyl]anthracen-9-yl]phenyl]-9,10-dinaphthalen-2-ylanthracene
SMILESC/C=C\C(\C=C\c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5c(-c6ccc7ccccc7c6)c6ccccc6c(-c6ccc7ccccc7c6)c5c4)cc3)c3ccccc23)cc1)=C/C
InChIInChI=1S/C68H48/c1-3-15-45(4-2)26-27-46-28-30-50(31-29-46)65-57-20-9-11-22-59(57)66(60-23-12-10-21-58(60)65)51-36-32-49(33-37-51)54-40-41-63-64(44-54)68(56-39-35-48-17-6-8-19-53(48)43-56)62-25-14-13-24-61(62)67(63)55-38-34-47-16-5-7-18-52(47)42-55/h3-44H,1-2H3/b15-3-,27-26+,45-4+
InChIKeyRQUBOTUOZBYUMF-IIFJGIHUSA-N
XLogP19.48
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.13
LogP ≤ 519.48
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

9-naphthalen-2-yl-10-[4-[2-(4-naphthalen-2-ylphenyl)ethenyl]phenyl]anthracene
CID 123412667
9,10-dinaphthalen-2-yl-2-[4-[(E)-2-(10-phenylanthracen-9-yl)ethenyl]phenyl]anthracene
CID 58963379
9,10-dinaphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)anthracene
CID 59136606
10-naphthalen-2-yl-2-(4-naphthalen-2-ylphenyl)-9-phenylanthracene
CID 166566465
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
9-naphthalen-2-yl-10-(4-naphthalen-2-ylphenyl)anthracene
CID 21022512
5-naphthalen-2-yl-6,10-diphenyl-8,13-bis(4-phenylphenyl)benzo[a]tetracene
CID 123794949
9-(3,5-diphenylphenyl)-10-[4-[2-(4-naphthalen-2-ylphenyl)ethenyl]phenyl]anthracene
CID 123864327
9-(3,5-diphenylphenyl)-10-[4-[(E)-2-(4-naphthalen-2-ylphenyl)ethenyl]phenyl]anthracene
CID 140834635

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-[4-[(1E,3E,4Z)-3-ethylidenehexa-1,4-dienyl]phenyl]anthracen-9-yl]phenyl]-9,10-dinaphthalen-2-ylanthracene?
The IUPAC name of 2-[4-[10-[4-[(1E,3E,4Z)-3-ethylidenehexa-1,4-dienyl]phenyl]anthracen-9-yl]phenyl]-9,10-dinaphthalen-2-ylanthracene (CID 143535553) is 2-[4-[10-[4-[(1E,3E,4Z)-3-ethylidenehexa-1,4-dienyl]phenyl]anthracen-9-yl]phenyl]-9,10-dinaphthalen-2-ylanthracene.
What is the SMILES notation for 2-[4-[10-[4-[(1E,3E,4Z)-3-ethylidenehexa-1,4-dienyl]phenyl]anthracen-9-yl]phenyl]-9,10-dinaphthalen-2-ylanthracene?
The canonical SMILES for 2-[4-[10-[4-[(1E,3E,4Z)-3-ethylidenehexa-1,4-dienyl]phenyl]anthracen-9-yl]phenyl]-9,10-dinaphthalen-2-ylanthracene is C/C=C\C(\C=C\c1ccc(-c2c3ccccc3c(-c3ccc(-c4ccc5c(-c6ccc7ccccc7c6)c6ccccc6c(-c6ccc7ccccc7c6)c5c4)cc3)c3ccccc23)cc1)=C/C.
What is the InChIKey of 2-[4-[10-[4-[(1E,3E,4Z)-3-ethylidenehexa-1,4-dienyl]phenyl]anthracen-9-yl]phenyl]-9,10-dinaphthalen-2-ylanthracene?
The InChIKey is RQUBOTUOZBYUMF-IIFJGIHUSA-N. The full InChI is InChI=1S/C68H48/c1-3-15-45(4-2)26-27-46-28-30-50(31-29-46)65-57-20-9-11-22-59(57)66(60-23-12-10-21-58(60)65)51-36-32-49(33-37-51)54-40-41-63-64(44-54)68(56-39-35-48-17-6-8-19-53(48)43-56)62-25-14-13-24-61(62)67(63)55-38-34-47-16-5-7-18-52(47)42-55/h3-44H,1-2H3/b15-3-,27-26+,45-4+.
What are the key properties of 2-[4-[10-[4-[(1E,3E,4Z)-3-ethylidenehexa-1,4-dienyl]phenyl]anthracen-9-yl]phenyl]-9,10-dinaphthalen-2-ylanthracene?
2-[4-[10-[4-[(1E,3E,4Z)-3-ethylidenehexa-1,4-dienyl]phenyl]anthracen-9-yl]phenyl]-9,10-dinaphthalen-2-ylanthracene has a molecular weight of 865.13 g/mol, XLogP of 19.48, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[10-[4-[(1E,3E,4Z)-3-ethylidenehexa-1,4-dienyl]phenyl]anthracen-9-yl]phenyl]-9,10-dinaphthalen-2-ylanthracene is sourced from PubChem (CID 143535553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).