CID 89078623

C29H34B2O2S2 — CID 89078623

IUPAC—
SMILES[B]c1ccc(/C=C/c2cc(OCCC(C)CCCC(C)C)c(/C=C/c3ccc([B])s3)cc2OC)s1
InChIInChI=1S/C29H34B2O2S2/c1-20(2)6-5-7-21(3)16-17-33-27-19-22(8-10-24-12-14-28(30)34-24)26(32-4)18-23(27)9-11-25-13-15-29(31)35-25/h8-15,18-21H,5-7,16-17H2,1-4H3/b10-8+,11-9+
InChIKeyTVSJWVPOHVIOBC-GFULKKFKSA-N
MW500.35 g/mol
LogP6.98
Rot. Bonds13

About CID 89078623

CID 89078623 (PubChem CID 89078623) has the molecular formula C29H34B2O2S2 and a molecular weight of 500.35 g/mol.

Molecular Properties

Compound NameCID 89078623
PubChem CID89078623
Molecular FormulaC29H34B2O2S2
Molecular Weight500.35 g/mol
Exact Mass500.22
IUPAC Name—
SMILES[B]c1ccc(/C=C/c2cc(OCCC(C)CCCC(C)C)c(/C=C/c3ccc([B])s3)cc2OC)s1
InChIInChI=1S/C29H34B2O2S2/c1-20(2)6-5-7-21(3)16-17-33-27-19-22(8-10-24-12-14-28(30)34-24)26(32-4)18-23(27)9-11-25-13-15-29(31)35-25/h8-15,18-21H,5-7,16-17H2,1-4H3/b10-8+,11-9+
InChIKeyTVSJWVPOHVIOBC-GFULKKFKSA-N
XLogP6.98
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.35
LogP ≤ 56.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis[2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-2-(3,7-dimethyloctoxy)-5-methoxybenzene
CID 90703058
2-bromo-5-[2-[4-[2-(5-bromo-2,3-dihydrothiophen-2-yl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]thiophene
CID 77468811
1-bromo-4-[(E)-2-[4-[(E)-2-(4-bromo-2,5-dimethoxyphenyl)ethenyl]-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]-5-methoxy-2-methylbenzene
CID 143125691
4-[(E)-2-[4-[(E)-2-[2,5-bis[(3S)-3,7-dimethyloctoxy]-4-formylphenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]phenyl]ethenyl]-2,5-bis[(3S)-3,7-dimethyloctoxy]benzaldehyde
CID 102037476
1,4-bis(3,7-dimethyloctoxy)-2-methyl-5-[(E)-2-(4-methylphenyl)ethenyl]benzene
CID 58908179
1,4-bis(bromomethyl)-2-[(3S)-3,7-dimethyloctoxy]-5-methoxybenzene
CID 98126089
1-(3,7-dimethyloctoxy)-4-methoxy-2,5-dimethylbenzene;dihydrochloride
CID 68520492
2,3,6,7,10,11-hexakis(3,7-dimethyloctoxy)triphenylene
CID 11320772
2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene
CID 100942085
N-[4-[2-[4-(3,3-dimethylhex-1-enyl)-5-(3,7-dimethyloctoxy)-2-methoxyphenyl]ethenyl]phenyl]-4-methyl-N-[4-(2-methylbutan-2-yl)phenyl]aniline
CID 89013873
N-methyl-3,4-bis(3,7,11,15-tetramethylhexadecoxy)aniline
CID 22974817
1,4-dibromo-2,5-bis(3,7-dimethyloctoxy)benzene
CID 22174235

Frequently Asked Questions

What is the IUPAC name of CID 89078623?
The IUPAC name of CID 89078623 (CID 89078623) is not available.
What is the SMILES notation for CID 89078623?
The canonical SMILES for CID 89078623 is [B]c1ccc(/C=C/c2cc(OCCC(C)CCCC(C)C)c(/C=C/c3ccc([B])s3)cc2OC)s1.
What is the InChIKey of CID 89078623?
The InChIKey is TVSJWVPOHVIOBC-GFULKKFKSA-N. The full InChI is InChI=1S/C29H34B2O2S2/c1-20(2)6-5-7-21(3)16-17-33-27-19-22(8-10-24-12-14-28(30)34-24)26(32-4)18-23(27)9-11-25-13-15-29(31)35-25/h8-15,18-21H,5-7,16-17H2,1-4H3/b10-8+,11-9+.
What are the key properties of CID 89078623?
CID 89078623 has a molecular weight of 500.35 g/mol, XLogP of 6.98, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89078623 is sourced from PubChem (CID 89078623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).