9-[1,4-bis(4-methoxyphenyl)naphthalen-2-yl]heptadecan-9-ol

C41H54O3 — CID 20754144

IUPAC9-[1,4-bis(4-methoxyphenyl)naphthalen-2-yl]heptadecan-9-ol
SMILESCCCCCCCCC(O)(CCCCCCCC)c1cc(-c2ccc(OC)cc2)c2ccccc2c1-c1ccc(OC)cc1
InChIInChI=1S/C41H54O3/c1-5-7-9-11-13-17-29-41(42,30-18-14-12-10-8-6-2)39-31-38(32-21-25-34(43-3)26-22-32)36-19-15-16-20-37(36)40(39)33-23-27-35(44-4)28-24-33/h15-16,19-28,31,42H,5-14,17-18,29-30H2,1-4H3
InChIKeySVYOQGQXKOFHSE-UHFFFAOYSA-N
MW594.88 g/mol
LogP11.88
Rot. Bonds19

About 9-[1,4-bis(4-methoxyphenyl)naphthalen-2-yl]heptadecan-9-ol

9-[1,4-bis(4-methoxyphenyl)naphthalen-2-yl]heptadecan-9-ol (PubChem CID 20754144) has the molecular formula C41H54O3 and a molecular weight of 594.88 g/mol. Its IUPAC name is 9-[1,4-bis(4-methoxyphenyl)naphthalen-2-yl]heptadecan-9-ol.

Molecular Properties

Compound Name9-[1,4-bis(4-methoxyphenyl)naphthalen-2-yl]heptadecan-9-ol
PubChem CID20754144
Molecular FormulaC41H54O3
Molecular Weight594.88 g/mol
Exact Mass594.41
IUPAC Name9-[1,4-bis(4-methoxyphenyl)naphthalen-2-yl]heptadecan-9-ol
SMILESCCCCCCCCC(O)(CCCCCCCC)c1cc(-c2ccc(OC)cc2)c2ccccc2c1-c1ccc(OC)cc1
InChIInChI=1S/C41H54O3/c1-5-7-9-11-13-17-29-41(42,30-18-14-12-10-8-6-2)39-31-38(32-21-25-34(43-3)26-22-32)36-19-15-16-20-37(36)40(39)33-23-27-35(44-4)28-24-33/h15-16,19-28,31,42H,5-14,17-18,29-30H2,1-4H3
InChIKeySVYOQGQXKOFHSE-UHFFFAOYSA-N
XLogP11.88
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.88
LogP ≤ 511.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 15695648
4,5-diheptyl-2-(4-methoxyphenyl)-3-phenylphenol
CID 174287506
1,2,3,4-tetrakis(4-dodecylphenyl)-5,6-bis[4-(4-methoxyphenyl)phenyl]benzene
CID 145196769
9-decyl-2,3,6,7-tetrakis(4-methoxyphenyl)carbazole
CID 122366143
9,10-bis(3,5-didodecoxyphenyl)anthracene
CID 71317271
3,4-dimethoxy-2-(4-methoxyphenyl)-5-phenylphenol
CID 139590135
1-methoxy-4-[2-(4-methoxyphenyl)tridecan-2-yl]benzene
CID 171405837
anthracene;1,1,1-trimethoxyhexadecane
CID 161067972
[3,6-diheptoxy-2-methoxy-4-(4-methoxyphenyl)phenyl]iminoazanium
CID 20729291
2-(9,9-dihexylfluoren-2-yl)-9,9-dihexyl-7-(4-methoxyphenyl)fluorene
CID 102433648
9,9-dihexyl-2-[4-(4-methoxyphenyl)phenyl]fluorene
CID 102433644
1-[4-(4-methoxyphenyl)phenyl]-2,4,6-triphenyl-3,5-bis(4-phenylphenyl)benzene
CID 138981847

Frequently Asked Questions

What is the IUPAC name of 9-[1,4-bis(4-methoxyphenyl)naphthalen-2-yl]heptadecan-9-ol?
The IUPAC name of 9-[1,4-bis(4-methoxyphenyl)naphthalen-2-yl]heptadecan-9-ol (CID 20754144) is 9-[1,4-bis(4-methoxyphenyl)naphthalen-2-yl]heptadecan-9-ol.
What is the SMILES notation for 9-[1,4-bis(4-methoxyphenyl)naphthalen-2-yl]heptadecan-9-ol?
The canonical SMILES for 9-[1,4-bis(4-methoxyphenyl)naphthalen-2-yl]heptadecan-9-ol is CCCCCCCCC(O)(CCCCCCCC)c1cc(-c2ccc(OC)cc2)c2ccccc2c1-c1ccc(OC)cc1.
What is the InChIKey of 9-[1,4-bis(4-methoxyphenyl)naphthalen-2-yl]heptadecan-9-ol?
The InChIKey is SVYOQGQXKOFHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H54O3/c1-5-7-9-11-13-17-29-41(42,30-18-14-12-10-8-6-2)39-31-38(32-21-25-34(43-3)26-22-32)36-19-15-16-20-37(36)40(39)33-23-27-35(44-4)28-24-33/h15-16,19-28,31,42H,5-14,17-18,29-30H2,1-4H3.
What are the key properties of 9-[1,4-bis(4-methoxyphenyl)naphthalen-2-yl]heptadecan-9-ol?
9-[1,4-bis(4-methoxyphenyl)naphthalen-2-yl]heptadecan-9-ol has a molecular weight of 594.88 g/mol, XLogP of 11.88, 19 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[1,4-bis(4-methoxyphenyl)naphthalen-2-yl]heptadecan-9-ol is sourced from PubChem (CID 20754144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).