2-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-10-(3,4-dihydronaphthalen-1-yl)-3,6-bis(5,6-dihydronaphthalen-1-yl)-7,11-dinaphthalen-1-yltriphenylene

C79H58 — CID 143354432

IUPAC2-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-10-(3,4-dihydronaphthalen-1-yl)-3,6-bis(5,6-dihydronaphthalen-1-yl)-7,11-dinaphthalen-1-yltriphenylene
SMILESC=C/C=C\c1c(C)cccc1-c1cc2c3cc(-c4cccc5ccccc45)c(C4=CCCc5ccccc54)cc3c3cc(-c4cccc5ccccc45)c(-c4cccc5c4C=CCC5)cc3c2cc1-c1cccc2c1C=CCC2
InChIInChI=1S/C79H58/c1-3-4-32-56-50(2)21-15-38-62(56)68-44-74-75(45-69(68)63-39-16-27-51-22-5-10-33-57(51)63)77-47-71(65-41-18-29-53-24-7-12-35-59(53)65)73(67-43-20-31-55-26-9-14-37-61(55)67)49-79(77)78-48-72(66-42-19-30-54-25-8-13-36-60(54)66)70(46-76(74)78)64-40-17-28-52-23-6-11-34-58(52)64/h3-4,6,8-18,20-21,23,25-29,31-49H,1,5,7,19,22,24,30H2,2H3/b32-4-
InChIKeyRNOJETUHCRWVNB-PCXLXRRESA-N
MW1007.33 g/mol
LogP21.59
Rot. Bonds8

About 2-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-10-(3,4-dihydronaphthalen-1-yl)-3,6-bis(5,6-dihydronaphthalen-1-yl)-7,11-dinaphthalen-1-yltriphenylene

2-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-10-(3,4-dihydronaphthalen-1-yl)-3,6-bis(5,6-dihydronaphthalen-1-yl)-7,11-dinaphthalen-1-yltriphenylene (PubChem CID 143354432) has the molecular formula C79H58 and a molecular weight of 1007.33 g/mol. Its IUPAC name is 2-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-10-(3,4-dihydronaphthalen-1-yl)-3,6-bis(5,6-dihydronaphthalen-1-yl)-7,11-dinaphthalen-1-yltriphenylene.

Molecular Properties

Compound Name2-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-10-(3,4-dihydronaphthalen-1-yl)-3,6-bis(5,6-dihydronaphthalen-1-yl)-7,11-dinaphthalen-1-yltriphenylene
PubChem CID143354432
Molecular FormulaC79H58
Molecular Weight1007.33 g/mol
Exact Mass1006.45
IUPAC Name2-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-10-(3,4-dihydronaphthalen-1-yl)-3,6-bis(5,6-dihydronaphthalen-1-yl)-7,11-dinaphthalen-1-yltriphenylene
SMILESC=C/C=C\c1c(C)cccc1-c1cc2c3cc(-c4cccc5ccccc45)c(C4=CCCc5ccccc54)cc3c3cc(-c4cccc5ccccc45)c(-c4cccc5c4C=CCC5)cc3c2cc1-c1cccc2c1C=CCC2
InChIInChI=1S/C79H58/c1-3-4-32-56-50(2)21-15-38-62(56)68-44-74-75(45-69(68)63-39-16-27-51-22-5-10-33-57(51)63)77-47-71(65-41-18-29-53-24-7-12-35-59(53)65)73(67-43-20-31-55-26-9-14-37-61(55)67)49-79(77)78-48-72(66-42-19-30-54-25-8-13-36-60(54)66)70(46-76(74)78)64-40-17-28-52-23-6-11-34-58(52)64/h3-4,6,8-18,20-21,23,25-29,31-49H,1,5,7,19,22,24,30H2,2H3/b32-4-
InChIKeyRNOJETUHCRWVNB-PCXLXRRESA-N
XLogP21.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms79
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.33
LogP ≤ 521.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 2-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-10-(3,4-dihydronaphthalen-1-yl)-3,6-bis(5,6-dihydronaphthalen-1-yl)-7,11-dinaphthalen-1-yltriphenylene with MolForge

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Related Compounds

5-(5,6-dihydronaphthalen-1-yl)-1,2-dihydronaphthalene;5-(5,8-dihydronaphthalen-1-yl)-1,4-dihydronaphthalene;8-(7,8-dihydronaphthalen-1-yl)-1,2-dihydronaphthalene;1-naphthalen-1-ylnaphthalene;1-(5,6,7,8-tetrahydronaphthalen-1-yl)naphthalene;5-(5,6,7,8-tetrahydronaphthalen-1-yl)-1,2,3,4-tetrahydronaphthalene
CID 159953574
9-(5,6-dihydronaphthalen-1-yl)-3-methyl-2-(2-methylphenyl)carbazole;ethane;1-methylnaphthalene
CID 144691976
4-benzo[a]anthracen-7-yl-2-(5,6-dihydronaphthalen-1-yl)benzenethiol
CID 167274212
7-(2-methylphenyl)-3,4-dihydronaphtho[1,2-b][1]benzofuran
CID 166939721
1,2-dihydrophenanthrene;methane
CID 142233557
CID 175958969
CID 175958969
2-[4-(4bH-fluoren-1-yl)phenyl]-4-[4-(5,6-dihydronaphthalen-1-yl)naphthalen-1-yl]-6-(4-naphthalen-1-ylphenyl)pyrimidine
CID 166777359
2-(3,4-dihydronaphthalen-1-yl)-4-[4-(1,2-dihydronaphthalen-1-yl)phenyl]-6-naphthalen-1-yl-1,3,5-triazine
CID 138738236
4-[4-(5,6-dihydronaphthalen-1-yl)phenyl]-2-(4-naphthalen-1-ylphenyl)pyrimidine
CID 166977802
6-methyl-1,2-dihydrochrysene
CID 143566629
1-(1H-inden-4-yl)phenanthrene
CID 174767393
N-(2,3-dihydronaphthalen-1-yl)-N,7-bis(5,6-dihydronaphthalen-1-yl)naphtho[1,2-b][1]benzofuran-5-amine
CID 155440912

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-10-(3,4-dihydronaphthalen-1-yl)-3,6-bis(5,6-dihydronaphthalen-1-yl)-7,11-dinaphthalen-1-yltriphenylene?
The IUPAC name of 2-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-10-(3,4-dihydronaphthalen-1-yl)-3,6-bis(5,6-dihydronaphthalen-1-yl)-7,11-dinaphthalen-1-yltriphenylene (CID 143354432) is 2-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-10-(3,4-dihydronaphthalen-1-yl)-3,6-bis(5,6-dihydronaphthalen-1-yl)-7,11-dinaphthalen-1-yltriphenylene.
What is the SMILES notation for 2-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-10-(3,4-dihydronaphthalen-1-yl)-3,6-bis(5,6-dihydronaphthalen-1-yl)-7,11-dinaphthalen-1-yltriphenylene?
The canonical SMILES for 2-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-10-(3,4-dihydronaphthalen-1-yl)-3,6-bis(5,6-dihydronaphthalen-1-yl)-7,11-dinaphthalen-1-yltriphenylene is C=C/C=C\c1c(C)cccc1-c1cc2c3cc(-c4cccc5ccccc45)c(C4=CCCc5ccccc54)cc3c3cc(-c4cccc5ccccc45)c(-c4cccc5c4C=CCC5)cc3c2cc1-c1cccc2c1C=CCC2.
What is the InChIKey of 2-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-10-(3,4-dihydronaphthalen-1-yl)-3,6-bis(5,6-dihydronaphthalen-1-yl)-7,11-dinaphthalen-1-yltriphenylene?
The InChIKey is RNOJETUHCRWVNB-PCXLXRRESA-N. The full InChI is InChI=1S/C79H58/c1-3-4-32-56-50(2)21-15-38-62(56)68-44-74-75(45-69(68)63-39-16-27-51-22-5-10-33-57(51)63)77-47-71(65-41-18-29-53-24-7-12-35-59(53)65)73(67-43-20-31-55-26-9-14-37-61(55)67)49-79(77)78-48-72(66-42-19-30-54-25-8-13-36-60(54)66)70(46-76(74)78)64-40-17-28-52-23-6-11-34-58(52)64/h3-4,6,8-18,20-21,23,25-29,31-49H,1,5,7,19,22,24,30H2,2H3/b32-4-.
What are the key properties of 2-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-10-(3,4-dihydronaphthalen-1-yl)-3,6-bis(5,6-dihydronaphthalen-1-yl)-7,11-dinaphthalen-1-yltriphenylene?
2-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-10-(3,4-dihydronaphthalen-1-yl)-3,6-bis(5,6-dihydronaphthalen-1-yl)-7,11-dinaphthalen-1-yltriphenylene has a molecular weight of 1007.33 g/mol, XLogP of 21.59, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1Z)-buta-1,3-dienyl]-3-methylphenyl]-10-(3,4-dihydronaphthalen-1-yl)-3,6-bis(5,6-dihydronaphthalen-1-yl)-7,11-dinaphthalen-1-yltriphenylene is sourced from PubChem (CID 143354432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).