9,10-dibutoxyanthracene;9,10-dipentoxyanthracene

C46H56O4 — CID 159695719

IUPAC9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
SMILESCCCCCOc1c2ccccc2c(OCCCCC)c2ccccc12.CCCCOc1c2ccccc2c(OCCCC)c2ccccc12
InChIInChI=1S/C24H30O2.C22H26O2/c1-3-5-11-17-25-23-19-13-7-9-15-21(19)24(26-18-12-6-4-2)22-16-10-8-14-20(22)23;1-3-5-15-23-21-17-11-7-9-13-19(17)22(24-16-6-4-2)20-14-10-8-12-18(20)21/h7-10,13-16H,3-6,11-12,17-18H2,1-2H3;7-14H,3-6,15-16H2,1-2H3
InChIKeyMWZAYZVOLVAZML-UHFFFAOYSA-N
MW672.95 g/mol
LogP13.48
Rot. Bonds18

About 9,10-dibutoxyanthracene;9,10-dipentoxyanthracene

9,10-dibutoxyanthracene;9,10-dipentoxyanthracene (PubChem CID 159695719) has the molecular formula C46H56O4 and a molecular weight of 672.95 g/mol. Its IUPAC name is 9,10-dibutoxyanthracene;9,10-dipentoxyanthracene.

Molecular Properties

Compound Name9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
PubChem CID159695719
Molecular FormulaC46H56O4
Molecular Weight672.95 g/mol
Exact Mass672.42
IUPAC Name9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
SMILESCCCCCOc1c2ccccc2c(OCCCCC)c2ccccc12.CCCCOc1c2ccccc2c(OCCCC)c2ccccc12
InChIInChI=1S/C24H30O2.C22H26O2/c1-3-5-11-17-25-23-19-13-7-9-15-21(19)24(26-18-12-6-4-2)22-16-10-8-14-20(22)23;1-3-5-15-23-21-17-11-7-9-13-19(17)22(24-16-6-4-2)20-14-10-8-12-18(20)21/h7-10,13-16H,3-6,11-12,17-18H2,1-2H3;7-14H,3-6,15-16H2,1-2H3
InChIKeyMWZAYZVOLVAZML-UHFFFAOYSA-N
XLogP13.48
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.95
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

9,10-dioctoxyanthracene
CID 21304201
2,3-dimethyl-1,4-di(nonoxy)naphthalene
CID 153323309
1,4-diheptoxy-2,3-dimethylnaphthalene
CID 153323338
1,2,3,4-tetrapentoxytriphenylene
CID 172779931
2,3-dimethyl-9,10-di(nonoxy)anthracene
CID 175900449
9,10-dihexadecoxy-2-methylanthracene
CID 139930329
9,10-bis(3-hexylsulfanylpropoxy)anthracene
CID 139901998
2-ethyl-9,10-di(nonoxy)anthracene
CID 139930282
2-chloro-9,10-di(tetradecoxy)anthracene
CID 139930208
2-chloro-9,10-dioctoxyanthracene
CID 135239618
2-chloro-9,10-diheptoxyanthracene
CID 135239688
2-chloro-9,10-di(pentadecoxy)anthracene
CID 139930219

Frequently Asked Questions

What is the IUPAC name of 9,10-dibutoxyanthracene;9,10-dipentoxyanthracene?
The IUPAC name of 9,10-dibutoxyanthracene;9,10-dipentoxyanthracene (CID 159695719) is 9,10-dibutoxyanthracene;9,10-dipentoxyanthracene.
What is the SMILES notation for 9,10-dibutoxyanthracene;9,10-dipentoxyanthracene?
The canonical SMILES for 9,10-dibutoxyanthracene;9,10-dipentoxyanthracene is CCCCCOc1c2ccccc2c(OCCCCC)c2ccccc12.CCCCOc1c2ccccc2c(OCCCC)c2ccccc12.
What is the InChIKey of 9,10-dibutoxyanthracene;9,10-dipentoxyanthracene?
The InChIKey is MWZAYZVOLVAZML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30O2.C22H26O2/c1-3-5-11-17-25-23-19-13-7-9-15-21(19)24(26-18-12-6-4-2)22-16-10-8-14-20(22)23;1-3-5-15-23-21-17-11-7-9-13-19(17)22(24-16-6-4-2)20-14-10-8-12-18(20)21/h7-10,13-16H,3-6,11-12,17-18H2,1-2H3;7-14H,3-6,15-16H2,1-2H3.
What are the key properties of 9,10-dibutoxyanthracene;9,10-dipentoxyanthracene?
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene has a molecular weight of 672.95 g/mol, XLogP of 13.48, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-dibutoxyanthracene;9,10-dipentoxyanthracene is sourced from PubChem (CID 159695719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).