1,3-dibromo-2-(3-bromo-2-butoxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-butoxypropoxy)phenyl]propan-2-yl]benzene

C29H38Br6O4 — CID 139800300

IUPAC1,3-dibromo-2-(3-bromo-2-butoxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-butoxypropoxy)phenyl]propan-2-yl]benzene
SMILESCCCCOC(CBr)COc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC(CBr)OCCCC)c(Br)c2)cc1Br
InChIInChI=1S/C29H38Br6O4/c1-5-7-9-36-21(15-30)17-38-27-23(32)11-19(12-24(27)33)29(3,4)20-13-25(34)28(26(35)14-20)39-18-22(16-31)37-10-8-6-2/h11-14,21-22H,5-10,15-18H2,1-4H3
InChIKeyVNTCHTAQPGHDQB-UHFFFAOYSA-N
MW930.04 g/mol
LogP10.98
Rot. Bonds18

About 1,3-dibromo-2-(3-bromo-2-butoxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-butoxypropoxy)phenyl]propan-2-yl]benzene

1,3-dibromo-2-(3-bromo-2-butoxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-butoxypropoxy)phenyl]propan-2-yl]benzene (PubChem CID 139800300) has the molecular formula C29H38Br6O4 and a molecular weight of 930.04 g/mol. Its IUPAC name is 1,3-dibromo-2-(3-bromo-2-butoxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-butoxypropoxy)phenyl]propan-2-yl]benzene.

Molecular Properties

Compound Name1,3-dibromo-2-(3-bromo-2-butoxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-butoxypropoxy)phenyl]propan-2-yl]benzene
PubChem CID139800300
Molecular FormulaC29H38Br6O4
Molecular Weight930.04 g/mol
Exact Mass923.79
IUPAC Name1,3-dibromo-2-(3-bromo-2-butoxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-butoxypropoxy)phenyl]propan-2-yl]benzene
SMILESCCCCOC(CBr)COc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC(CBr)OCCCC)c(Br)c2)cc1Br
InChIInChI=1S/C29H38Br6O4/c1-5-7-9-36-21(15-30)17-38-27-23(32)11-19(12-24(27)33)29(3,4)20-13-25(34)28(26(35)14-20)39-18-22(16-31)37-10-8-6-2/h11-14,21-22H,5-10,15-18H2,1-4H3
InChIKeyVNTCHTAQPGHDQB-UHFFFAOYSA-N
XLogP10.98
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500930.04
LogP ≤ 510.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1,3-dibromo-2-(3-bromo-2-prop-2-enoxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-prop-2-enoxypropoxy)phenyl]propan-2-yl]benzene
CID 139784961
1,3-dibromo-2-(3-bromo-2-octoxypropoxy)-5-[[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]methyl]benzene
CID 139829098
1,3-dibromo-2-(2-bromo-3-propan-2-yloxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-propan-2-yloxypropoxy)phenyl]propan-2-yl]benzene
CID 139800258
1,3-dibromo-2-[3-bromo-2-[(2-methylpropan-2-yl)oxy]propoxy]-5-[2-[3,5-dibromo-4-(2,3-dibromopropoxy)phenyl]propan-2-yl]benzene
CID 139784989
1,3-dibromo-2-(2-bromo-3-octadecoxypropoxy)-5-[[3,5-dibromo-4-(3-bromo-2-octadecoxypropoxy)phenyl]methyl]benzene
CID 139829086
CID 161016170
CID 161016170
5-[4-[2-[4-(4-aminopentoxy)-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]pentan-2-amine
CID 101327185
1,3-dibromo-5-[2-(3,5-dibromo-4-hex-5-enoxyphenyl)propan-2-yl]-2-hex-5-enoxybenzene
CID 59551592
(2R)-1-(azepan-1-yl)-3-[4-[2-[4-[(2R)-3-(azepan-1-yl)-2-hydroxypropoxy]-3,5-dibromophenyl]propan-2-yl]-2,6-dibromophenoxy]propan-2-ol
CID 99652347
1,3-dibromo-2-(3-bromo-2-prop-2-enoxypropoxy)-5-[[3,5-dibromo-4-(3-bromo-2-prop-2-enoxypropoxy)phenyl]methyl]benzene
CID 139784880
3-bromo-2-butoxy-5-tert-butylbenzaldehyde
CID 87533116
2-[[2,6-dibromo-4-[2-[3,5-dibromo-4-[3-[2,6-dibromo-4-[2-[3,5-dibromo-4-(oxiran-2-ylmethoxy)phenyl]propan-2-yl]phenoxy]-2-methylpropoxy]phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 59257531

Frequently Asked Questions

What is the IUPAC name of 1,3-dibromo-2-(3-bromo-2-butoxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-butoxypropoxy)phenyl]propan-2-yl]benzene?
The IUPAC name of 1,3-dibromo-2-(3-bromo-2-butoxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-butoxypropoxy)phenyl]propan-2-yl]benzene (CID 139800300) is 1,3-dibromo-2-(3-bromo-2-butoxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-butoxypropoxy)phenyl]propan-2-yl]benzene.
What is the SMILES notation for 1,3-dibromo-2-(3-bromo-2-butoxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-butoxypropoxy)phenyl]propan-2-yl]benzene?
The canonical SMILES for 1,3-dibromo-2-(3-bromo-2-butoxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-butoxypropoxy)phenyl]propan-2-yl]benzene is CCCCOC(CBr)COc1c(Br)cc(C(C)(C)c2cc(Br)c(OCC(CBr)OCCCC)c(Br)c2)cc1Br.
What is the InChIKey of 1,3-dibromo-2-(3-bromo-2-butoxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-butoxypropoxy)phenyl]propan-2-yl]benzene?
The InChIKey is VNTCHTAQPGHDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38Br6O4/c1-5-7-9-36-21(15-30)17-38-27-23(32)11-19(12-24(27)33)29(3,4)20-13-25(34)28(26(35)14-20)39-18-22(16-31)37-10-8-6-2/h11-14,21-22H,5-10,15-18H2,1-4H3.
What are the key properties of 1,3-dibromo-2-(3-bromo-2-butoxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-butoxypropoxy)phenyl]propan-2-yl]benzene?
1,3-dibromo-2-(3-bromo-2-butoxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-butoxypropoxy)phenyl]propan-2-yl]benzene has a molecular weight of 930.04 g/mol, XLogP of 10.98, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibromo-2-(3-bromo-2-butoxypropoxy)-5-[2-[3,5-dibromo-4-(3-bromo-2-butoxypropoxy)phenyl]propan-2-yl]benzene is sourced from PubChem (CID 139800300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).