4,7-dibromo-5,6-di(tetradecoxy)-2,1,3-benzoxadiazole

C34H58Br2N2O3 — CID 102475929

IUPAC4,7-dibromo-5,6-di(tetradecoxy)-2,1,3-benzoxadiazole
SMILESCCCCCCCCCCCCCCOc1c(OCCCCCCCCCCCCCC)c(Br)c2nonc2c1Br
InChIInChI=1S/C34H58Br2N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-39-33-29(35)31-32(38-41-37-31)30(36)34(33)40-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
InChIKeyIPPOHPCLTORDFU-UHFFFAOYSA-N
MW702.66 g/mol
LogP12.91
Rot. Bonds28

About 4,7-dibromo-5,6-di(tetradecoxy)-2,1,3-benzoxadiazole

4,7-dibromo-5,6-di(tetradecoxy)-2,1,3-benzoxadiazole (PubChem CID 102475929) has the molecular formula C34H58Br2N2O3 and a molecular weight of 702.66 g/mol. Its IUPAC name is 4,7-dibromo-5,6-di(tetradecoxy)-2,1,3-benzoxadiazole.

Molecular Properties

Compound Name4,7-dibromo-5,6-di(tetradecoxy)-2,1,3-benzoxadiazole
PubChem CID102475929
Molecular FormulaC34H58Br2N2O3
Molecular Weight702.66 g/mol
Exact Mass700.28
IUPAC Name4,7-dibromo-5,6-di(tetradecoxy)-2,1,3-benzoxadiazole
SMILESCCCCCCCCCCCCCCOc1c(OCCCCCCCCCCCCCC)c(Br)c2nonc2c1Br
InChIInChI=1S/C34H58Br2N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-39-33-29(35)31-32(38-41-37-31)30(36)34(33)40-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3
InChIKeyIPPOHPCLTORDFU-UHFFFAOYSA-N
XLogP12.91
TPSA57.38 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds28
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.66
LogP ≤ 512.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

10,13-dibromo-11,12-dioctoxyphenanthro[9,10-b]quinoxaline
CID 102490561
4,7-dibromo-6-dodecoxy-5-fluoro-2,1,3-benzothiadiazole
CID 90241838
4-hexoxy-2,1,3-benzoxadiazol-7-amine
CID 43518753
2,5-dibromo-3,4-di(icosoxy)thiophene
CID 141270733
5-bromo-6,7-didecoxy-2,3-dimethylquinoxaline
CID 151384838
1,3-dibromo-2-hexoxybenzene
CID 101293505
4-bromo-7-methyl-6-non-1-en-2-yloxy-5-octoxy-2,1,3-benzothiadiazole
CID 123143923
4,7-dibromo-5,6-bis(2-hexyldecoxy)-2,1,3-benzothiadiazole
CID 122604720
1,2,3,4,5-pentachloro-6-octoxybenzene
CID 19820106
9,10-dioctoxyanthracene
CID 21304201
5,11,17,23-tetrabromo-25,26,27,28-tetra(nonoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 122221662
1,2-dibromo-4,5-didecoxybenzene
CID 71339465

Frequently Asked Questions

What is the IUPAC name of 4,7-dibromo-5,6-di(tetradecoxy)-2,1,3-benzoxadiazole?
The IUPAC name of 4,7-dibromo-5,6-di(tetradecoxy)-2,1,3-benzoxadiazole (CID 102475929) is 4,7-dibromo-5,6-di(tetradecoxy)-2,1,3-benzoxadiazole.
What is the SMILES notation for 4,7-dibromo-5,6-di(tetradecoxy)-2,1,3-benzoxadiazole?
The canonical SMILES for 4,7-dibromo-5,6-di(tetradecoxy)-2,1,3-benzoxadiazole is CCCCCCCCCCCCCCOc1c(OCCCCCCCCCCCCCC)c(Br)c2nonc2c1Br.
What is the InChIKey of 4,7-dibromo-5,6-di(tetradecoxy)-2,1,3-benzoxadiazole?
The InChIKey is IPPOHPCLTORDFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H58Br2N2O3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-39-33-29(35)31-32(38-41-37-31)30(36)34(33)40-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h3-28H2,1-2H3.
What are the key properties of 4,7-dibromo-5,6-di(tetradecoxy)-2,1,3-benzoxadiazole?
4,7-dibromo-5,6-di(tetradecoxy)-2,1,3-benzoxadiazole has a molecular weight of 702.66 g/mol, XLogP of 12.91, 28 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,7-dibromo-5,6-di(tetradecoxy)-2,1,3-benzoxadiazole is sourced from PubChem (CID 102475929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).