10-[10-methoxy-2-(4-methylpent-3-enyl)-6-(4-methylpentyl)anthracen-9-yl]peroxy-2,7-bis(4-methylpent-3-enyl)anthracen-9-ol

C53H62O4 — CID 123773215

IUPAC10-[10-methoxy-2-(4-methylpent-3-enyl)-6-(4-methylpentyl)anthracen-9-yl]peroxy-2,7-bis(4-methylpent-3-enyl)anthracen-9-ol
SMILESCOc1c2cc(CCCC(C)C)ccc2c(OOc2c3ccc(CCC=C(C)C)cc3c(O)c3cc(CCC=C(C)C)ccc23)c2cc(CCC=C(C)C)ccc12
InChIInChI=1S/C53H62O4/c1-34(2)14-10-18-38-22-26-42-46(30-38)50(54)47-31-39(19-11-15-35(3)4)23-27-43(47)52(42)56-57-53-45-29-25-40(20-12-16-36(5)6)32-48(45)51(55-9)44-28-24-41(33-49(44)53)21-13-17-37(7)8/h14-15,17,22-33,36,54H,10-13,16,18-21H2,1-9H3
InChIKeyNWFKTLJGUGYHOE-UHFFFAOYSA-N
MW763.07 g/mol
LogP15.06
Rot. Bonds17

About 10-[10-methoxy-2-(4-methylpent-3-enyl)-6-(4-methylpentyl)anthracen-9-yl]peroxy-2,7-bis(4-methylpent-3-enyl)anthracen-9-ol

10-[10-methoxy-2-(4-methylpent-3-enyl)-6-(4-methylpentyl)anthracen-9-yl]peroxy-2,7-bis(4-methylpent-3-enyl)anthracen-9-ol (PubChem CID 123773215) has the molecular formula C53H62O4 and a molecular weight of 763.07 g/mol. Its IUPAC name is 10-[10-methoxy-2-(4-methylpent-3-enyl)-6-(4-methylpentyl)anthracen-9-yl]peroxy-2,7-bis(4-methylpent-3-enyl)anthracen-9-ol.

Molecular Properties

Compound Name10-[10-methoxy-2-(4-methylpent-3-enyl)-6-(4-methylpentyl)anthracen-9-yl]peroxy-2,7-bis(4-methylpent-3-enyl)anthracen-9-ol
PubChem CID123773215
Molecular FormulaC53H62O4
Molecular Weight763.07 g/mol
Exact Mass762.46
IUPAC Name10-[10-methoxy-2-(4-methylpent-3-enyl)-6-(4-methylpentyl)anthracen-9-yl]peroxy-2,7-bis(4-methylpent-3-enyl)anthracen-9-ol
SMILESCOc1c2cc(CCCC(C)C)ccc2c(OOc2c3ccc(CCC=C(C)C)cc3c(O)c3cc(CCC=C(C)C)ccc23)c2cc(CCC=C(C)C)ccc12
InChIInChI=1S/C53H62O4/c1-34(2)14-10-18-38-22-26-42-46(30-38)50(54)47-31-39(19-11-15-35(3)4)23-27-43(47)52(42)56-57-53-45-29-25-40(20-12-16-36(5)6)32-48(45)51(55-9)44-28-24-41(33-49(44)53)21-13-17-37(7)8/h14-15,17,22-33,36,54H,10-13,16,18-21H2,1-9H3
InChIKeyNWFKTLJGUGYHOE-UHFFFAOYSA-N
XLogP15.06
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.07
LogP ≤ 515.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-4,8-dimethylnon-3-enyl]-7-(4-methylpent-3-enyl)anthracene-9,10-diol
CID 118545812
2-(4,8-dimethylnon-7-enyl)-7-(4-methylpent-3-enyl)anthracene-9,10-diol
CID 118545574
2-(4,8-dimethylnon-3-enyl)-6-(4,8-dimethylnon-7-enyl)anthracene-9,10-diol
CID 123850920
2-(4,8-dimethylnon-7-enyl)-7-(4-methylpentyl)-10-pentan-2-yloxyanthracen-9-ol
CID 123174361
2-(4-methylpentyl)anthracene-9,10-diol
CID 86254465
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4-methylpentyl)anthracene-9,10-dione
CID 118545562
3-[10-(3-hydroxypropoxy)-3-(4-methylpent-3-enyl)anthracen-9-yl]oxypropan-1-ol
CID 153326325
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-7-(4,8-dimethylnonyl)anthracene-9,10-dione
CID 118545651
2-[(3E)-4,8-dimethylnona-3,7-dienyl]-6-[(E)-4,8-dimethylnon-3-enyl]anthracene-9,10-dione
CID 118545521
2-[(E)-4,8-dimethylnon-3-enyl]-2-methyl-6-(4-methylpentyl)-1H-anthracene-9,10-diol
CID 134297771
1-methoxy-4-(4-methylpentyl)-2-propan-2-ylbenzene
CID 163377100
2-methyl-5-(4-methylpentyl)phenol
CID 163753923

Frequently Asked Questions

What is the IUPAC name of 10-[10-methoxy-2-(4-methylpent-3-enyl)-6-(4-methylpentyl)anthracen-9-yl]peroxy-2,7-bis(4-methylpent-3-enyl)anthracen-9-ol?
The IUPAC name of 10-[10-methoxy-2-(4-methylpent-3-enyl)-6-(4-methylpentyl)anthracen-9-yl]peroxy-2,7-bis(4-methylpent-3-enyl)anthracen-9-ol (CID 123773215) is 10-[10-methoxy-2-(4-methylpent-3-enyl)-6-(4-methylpentyl)anthracen-9-yl]peroxy-2,7-bis(4-methylpent-3-enyl)anthracen-9-ol.
What is the SMILES notation for 10-[10-methoxy-2-(4-methylpent-3-enyl)-6-(4-methylpentyl)anthracen-9-yl]peroxy-2,7-bis(4-methylpent-3-enyl)anthracen-9-ol?
The canonical SMILES for 10-[10-methoxy-2-(4-methylpent-3-enyl)-6-(4-methylpentyl)anthracen-9-yl]peroxy-2,7-bis(4-methylpent-3-enyl)anthracen-9-ol is COc1c2cc(CCCC(C)C)ccc2c(OOc2c3ccc(CCC=C(C)C)cc3c(O)c3cc(CCC=C(C)C)ccc23)c2cc(CCC=C(C)C)ccc12.
What is the InChIKey of 10-[10-methoxy-2-(4-methylpent-3-enyl)-6-(4-methylpentyl)anthracen-9-yl]peroxy-2,7-bis(4-methylpent-3-enyl)anthracen-9-ol?
The InChIKey is NWFKTLJGUGYHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H62O4/c1-34(2)14-10-18-38-22-26-42-46(30-38)50(54)47-31-39(19-11-15-35(3)4)23-27-43(47)52(42)56-57-53-45-29-25-40(20-12-16-36(5)6)32-48(45)51(55-9)44-28-24-41(33-49(44)53)21-13-17-37(7)8/h14-15,17,22-33,36,54H,10-13,16,18-21H2,1-9H3.
What are the key properties of 10-[10-methoxy-2-(4-methylpent-3-enyl)-6-(4-methylpentyl)anthracen-9-yl]peroxy-2,7-bis(4-methylpent-3-enyl)anthracen-9-ol?
10-[10-methoxy-2-(4-methylpent-3-enyl)-6-(4-methylpentyl)anthracen-9-yl]peroxy-2,7-bis(4-methylpent-3-enyl)anthracen-9-ol has a molecular weight of 763.07 g/mol, XLogP of 15.06, 17 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[10-methoxy-2-(4-methylpent-3-enyl)-6-(4-methylpentyl)anthracen-9-yl]peroxy-2,7-bis(4-methylpent-3-enyl)anthracen-9-ol is sourced from PubChem (CID 123773215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).