5-hexa-1,3,5-trien-2-yl-12-[1-(2-methyl-4-naphthalen-2-ylphenyl)prop-1-en-2-yl]-6,11-dihydrobenzo[10]annulene

C40H36 — CID 123287396

IUPAC5-hexa-1,3,5-trien-2-yl-12-[1-(2-methyl-4-naphthalen-2-ylphenyl)prop-1-en-2-yl]-6,11-dihydrobenzo[10]annulene
SMILESC=CC=CC(=C)C1=c2ccccc2=C(C(C)=Cc2ccc(-c3ccc4ccccc4c3)cc2C)CC=CC=CC1
InChIInChI=1S/C40H36/c1-5-6-15-29(2)37-18-9-7-8-10-19-38(40-21-14-13-20-39(37)40)31(4)27-33-23-25-35(26-30(33)3)36-24-22-32-16-11-12-17-34(32)28-36/h5-17,20-28H,1-2,18-19H2,3-4H3
InChIKeyJLLFHVYFRKGYIJ-UHFFFAOYSA-N
MW516.73 g/mol
LogP9.42
Rot. Bonds6

About 5-hexa-1,3,5-trien-2-yl-12-[1-(2-methyl-4-naphthalen-2-ylphenyl)prop-1-en-2-yl]-6,11-dihydrobenzo[10]annulene

5-hexa-1,3,5-trien-2-yl-12-[1-(2-methyl-4-naphthalen-2-ylphenyl)prop-1-en-2-yl]-6,11-dihydrobenzo[10]annulene (PubChem CID 123287396) has the molecular formula C40H36 and a molecular weight of 516.73 g/mol. Its IUPAC name is 5-hexa-1,3,5-trien-2-yl-12-[1-(2-methyl-4-naphthalen-2-ylphenyl)prop-1-en-2-yl]-6,11-dihydrobenzo[10]annulene.

Molecular Properties

Compound Name5-hexa-1,3,5-trien-2-yl-12-[1-(2-methyl-4-naphthalen-2-ylphenyl)prop-1-en-2-yl]-6,11-dihydrobenzo[10]annulene
PubChem CID123287396
Molecular FormulaC40H36
Molecular Weight516.73 g/mol
Exact Mass516.28
IUPAC Name5-hexa-1,3,5-trien-2-yl-12-[1-(2-methyl-4-naphthalen-2-ylphenyl)prop-1-en-2-yl]-6,11-dihydrobenzo[10]annulene
SMILESC=CC=CC(=C)C1=c2ccccc2=C(C(C)=Cc2ccc(-c3ccc4ccccc4c3)cc2C)CC=CC=CC1
InChIInChI=1S/C40H36/c1-5-6-15-29(2)37-18-9-7-8-10-19-38(40-21-14-13-20-39(37)40)31(4)27-33-23-25-35(26-30(33)3)36-24-22-32-16-11-12-17-34(32)28-36/h5-17,20-28H,1-2,18-19H2,3-4H3
InChIKeyJLLFHVYFRKGYIJ-UHFFFAOYSA-N
XLogP9.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.73
LogP ≤ 59.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-2-[4-(3-cyclohexa-1,3-dien-1-ylphenyl)phenyl]prop-1-enyl]-3-methylphenyl]naphthalene;ethane
CID 144659778
ethane;2-naphthalen-2-ylnaphthalene;bis(prop-1-ene)
CID 144938631
N-[(2E,4Z)-hepta-2,4,6-trien-3-yl]naphthalen-2-amine
CID 145073167
2-methyl-4-naphthalen-2-ylaniline
CID 54912511
(3Z)-4-(3-methylnaphthalen-2-yl)buta-1,3-diene-2-thiol
CID 154973941
N-(4-naphthalen-2-ylphenyl)-3-[(2E)-penta-2,4-dien-2-yl]-N-(4-phenylphenyl)aniline
CID 142474096
2-[(2E)-5-methylhexa-2,5-dien-2-yl]naphthalene;1,4-xylene
CID 142975570
3-[(3Z)-hexa-1,3,5-trien-2-yl]-7-(7-phenanthren-9-ylnaphthalen-2-yl)dibenzofuran
CID 58569362
5-(9H-benzo[7]annulen-3-yl)-4-ethenyl-3-[(1E,3Z)-2-methylhexa-1,3,5-trienyl]-2-benzazecine
CID 139323065
2-methyl-6-[3-methyl-4-(2-methylprop-1-enyl)phenyl]-1-benzothiophene
CID 123873382
ethane;1-[(3Z)-hexa-1,3,5-trien-2-yl]-4-methylbenzene
CID 143170529
4-ethenyl-3-naphthalen-2-ylphenol
CID 18949651

Frequently Asked Questions

What is the IUPAC name of 5-hexa-1,3,5-trien-2-yl-12-[1-(2-methyl-4-naphthalen-2-ylphenyl)prop-1-en-2-yl]-6,11-dihydrobenzo[10]annulene?
The IUPAC name of 5-hexa-1,3,5-trien-2-yl-12-[1-(2-methyl-4-naphthalen-2-ylphenyl)prop-1-en-2-yl]-6,11-dihydrobenzo[10]annulene (CID 123287396) is 5-hexa-1,3,5-trien-2-yl-12-[1-(2-methyl-4-naphthalen-2-ylphenyl)prop-1-en-2-yl]-6,11-dihydrobenzo[10]annulene.
What is the SMILES notation for 5-hexa-1,3,5-trien-2-yl-12-[1-(2-methyl-4-naphthalen-2-ylphenyl)prop-1-en-2-yl]-6,11-dihydrobenzo[10]annulene?
The canonical SMILES for 5-hexa-1,3,5-trien-2-yl-12-[1-(2-methyl-4-naphthalen-2-ylphenyl)prop-1-en-2-yl]-6,11-dihydrobenzo[10]annulene is C=CC=CC(=C)C1=c2ccccc2=C(C(C)=Cc2ccc(-c3ccc4ccccc4c3)cc2C)CC=CC=CC1.
What is the InChIKey of 5-hexa-1,3,5-trien-2-yl-12-[1-(2-methyl-4-naphthalen-2-ylphenyl)prop-1-en-2-yl]-6,11-dihydrobenzo[10]annulene?
The InChIKey is JLLFHVYFRKGYIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36/c1-5-6-15-29(2)37-18-9-7-8-10-19-38(40-21-14-13-20-39(37)40)31(4)27-33-23-25-35(26-30(33)3)36-24-22-32-16-11-12-17-34(32)28-36/h5-17,20-28H,1-2,18-19H2,3-4H3.
What are the key properties of 5-hexa-1,3,5-trien-2-yl-12-[1-(2-methyl-4-naphthalen-2-ylphenyl)prop-1-en-2-yl]-6,11-dihydrobenzo[10]annulene?
5-hexa-1,3,5-trien-2-yl-12-[1-(2-methyl-4-naphthalen-2-ylphenyl)prop-1-en-2-yl]-6,11-dihydrobenzo[10]annulene has a molecular weight of 516.73 g/mol, XLogP of 9.42, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hexa-1,3,5-trien-2-yl-12-[1-(2-methyl-4-naphthalen-2-ylphenyl)prop-1-en-2-yl]-6,11-dihydrobenzo[10]annulene is sourced from PubChem (CID 123287396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).