2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione;2,7-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione

C72H92O4 — CID 141478168

IUPAC2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione;2,7-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione
SMILESCC(C)=CCC/C(C)=C/CCC1=CC2C(=O)c3cc(CC/C=C(\C)CCC=C(C)C)ccc3C(=O)C2C=C1.CC(C)=CCC/C(C)=C/CCC1=CC2C(=O)c3ccc(CC/C=C(\C)CCC=C(C)C)cc3C(=O)C2C=C1
InChIInChI=1S/2C36H46O2/c1-25(2)11-7-13-27(5)15-9-17-29-19-21-31-33(23-29)35(37)32-22-20-30(24-34(32)36(31)38)18-10-16-28(6)14-8-12-26(3)4;1-25(2)11-7-13-27(5)15-9-17-29-19-21-31-33(23-29)36(38)34-24-30(20-22-32(34)35(31)37)18-10-16-28(6)14-8-12-26(3)4/h2*11-12,15-16,19-24,31,33H,7-10,13-14,17-18H2,1-6H3/b2*27-15+,28-16+
InChIKeyPPBJXIGRXPOXER-OXIOCCOLSA-N
MW1021.52 g/mol
LogP19.78
Rot. Bonds24

About 2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione;2,7-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione

2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione;2,7-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione (PubChem CID 141478168) has the molecular formula C72H92O4 and a molecular weight of 1021.52 g/mol. Its IUPAC name is 2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione;2,7-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione.

Molecular Properties

Compound Name2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione;2,7-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione
PubChem CID141478168
Molecular FormulaC72H92O4
Molecular Weight1021.52 g/mol
Exact Mass1020.70
IUPAC Name2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione;2,7-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione
SMILESCC(C)=CCC/C(C)=C/CCC1=CC2C(=O)c3cc(CC/C=C(\C)CCC=C(C)C)ccc3C(=O)C2C=C1.CC(C)=CCC/C(C)=C/CCC1=CC2C(=O)c3ccc(CC/C=C(\C)CCC=C(C)C)cc3C(=O)C2C=C1
InChIInChI=1S/2C36H46O2/c1-25(2)11-7-13-27(5)15-9-17-29-19-21-31-33(23-29)35(37)32-22-20-30(24-34(32)36(31)38)18-10-16-28(6)14-8-12-26(3)4;1-25(2)11-7-13-27(5)15-9-17-29-19-21-31-33(23-29)36(38)34-24-30(20-22-32(34)35(31)37)18-10-16-28(6)14-8-12-26(3)4/h2*11-12,15-16,19-24,31,33H,7-10,13-14,17-18H2,1-6H3/b2*27-15+,28-16+
InChIKeyPPBJXIGRXPOXER-OXIOCCOLSA-N
XLogP19.78
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001021.52
LogP ≤ 519.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione;2,7-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione with MolForge

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Related Compounds

2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione
CID 71042452
2-[(3E)-4,8-dimethylnona-3,7-dienyl]anthracene-9,10-dione
CID 155816692
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4-methylpentyl)anthracene-9,10-dione
CID 118545562
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[(E)-4,8-dimethylnon-3-enyl]anthracene-9,10-dione
CID 118545521
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4,8-dimethylnonyl)anthracene-9,10-dione
CID 118545651
1-methyl-3-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]benzene
CID 15545601
3-[(3E)-4,8-dimethylnona-3,7-dienyl]furan
CID 5316534
1-[(3E)-4,8-dimethylnona-3,7-dienyl]-3-methoxybenzene
CID 68508341
(2R)-4-(4,8-dimethylnona-3,7-dienyl)-2-hydroxy-2H-furan-5-one
CID 162932378
3-[(3E,7E,11E,15E)-4,8,12,16,20-pentamethylhenicosa-3,7,11,15,19-pentaenyl]thiophene
CID 54588649
(2R,3S)-2-methyl-3-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenyl]-2,3-dihydronaphthalene-1,4-dione
CID 6604337
ethyl 4-(4,8-dimethylnona-3,7-dienyl)benzoate
CID 54386111

Frequently Asked Questions

What is the IUPAC name of 2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione;2,7-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione?
The IUPAC name of 2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione;2,7-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione (CID 141478168) is 2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione;2,7-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione.
What is the SMILES notation for 2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione;2,7-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione?
The canonical SMILES for 2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione;2,7-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione is CC(C)=CCC/C(C)=C/CCC1=CC2C(=O)c3cc(CC/C=C(\C)CCC=C(C)C)ccc3C(=O)C2C=C1.CC(C)=CCC/C(C)=C/CCC1=CC2C(=O)c3ccc(CC/C=C(\C)CCC=C(C)C)cc3C(=O)C2C=C1.
What is the InChIKey of 2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione;2,7-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione?
The InChIKey is PPBJXIGRXPOXER-OXIOCCOLSA-N. The full InChI is InChI=1S/2C36H46O2/c1-25(2)11-7-13-27(5)15-9-17-29-19-21-31-33(23-29)35(37)32-22-20-30(24-34(32)36(31)38)18-10-16-28(6)14-8-12-26(3)4;1-25(2)11-7-13-27(5)15-9-17-29-19-21-31-33(23-29)36(38)34-24-30(20-22-32(34)35(31)37)18-10-16-28(6)14-8-12-26(3)4/h2*11-12,15-16,19-24,31,33H,7-10,13-14,17-18H2,1-6H3/b2*27-15+,28-16+.
What are the key properties of 2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione;2,7-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione?
2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione;2,7-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione has a molecular weight of 1021.52 g/mol, XLogP of 19.78, 24 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione;2,7-bis[(3E)-4,8-dimethylnona-3,7-dienyl]-4a,9a-dihydroanthracene-9,10-dione is sourced from PubChem (CID 141478168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).