CID 58988381

C33H44Br4O2Si3 — CID 58988381

IUPAC—
SMILESCCCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCCC[Si](C)(C)c3cc([Si](C)C)cc([Si](C)C)c3)c(Br)c2)cc1Br
InChIInChI=1S/C33H44Br4O2Si3/c1-10-12-38-31-27(34)15-22(16-28(31)35)33(2,3)23-17-29(36)32(30(37)18-23)39-13-11-14-42(8,9)26-20-24(40(4)5)19-25(21-26)41(6)7/h15-21H,10-14H2,1-9H3
InChIKeyXXESWXDIOHGJGL-UHFFFAOYSA-N
MW876.59 g/mol
LogP10.16
Rot. Bonds13

About CID 58988381

CID 58988381 (PubChem CID 58988381) has the molecular formula C33H44Br4O2Si3 and a molecular weight of 876.59 g/mol.

Molecular Properties

Compound NameCID 58988381
PubChem CID58988381
Molecular FormulaC33H44Br4O2Si3
Molecular Weight876.59 g/mol
Exact Mass871.94
IUPAC Name—
SMILESCCCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCCC[Si](C)(C)c3cc([Si](C)C)cc([Si](C)C)c3)c(Br)c2)cc1Br
InChIInChI=1S/C33H44Br4O2Si3/c1-10-12-38-31-27(34)15-22(16-28(31)35)33(2,3)23-17-29(36)32(30(37)18-23)39-13-11-14-42(8,9)26-20-24(40(4)5)19-25(21-26)41(6)7/h15-21H,10-14H2,1-9H3
InChIKeyXXESWXDIOHGJGL-UHFFFAOYSA-N
XLogP10.16
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500876.59
LogP ≤ 510.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

CID 59168485
CID 59168485
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
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]propoxy]phenyl]propan-2-yl]phenoxy]methyl]oxirane
CID 160813458
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
(3,5-dibromo-4-propoxyphenyl)methanamine
CID 107741477
1,3-dibromo-5-[2-(3,5-dibromo-4-ethoxyphenyl)propan-2-yl]-2-methylbenzene;bis(2,6-dibromo-4-[2-(3,5-dibromo-4-hydroxyphenyl)propan-2-yl]phenol)
CID 164990435
CID 161016170
CID 161016170
3-bromo-5-tert-butyl-2-(2-propoxyethoxy)aniline
CID 54853170
2-[2-bromo-4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-propan-2-ylphenyl]propan-2-yl]-6-propan-2-ylphenoxy]ethanol
CID 176584525
3-bromo-2-butoxy-5-tert-butylbenzaldehyde
CID 87533116
2-but-3-enoxy-5-[2-(4-but-3-enoxy-3,5-dichlorophenyl)propan-2-yl]-1,3-dichlorobenzene;1,3-dibromo-2-but-3-enoxy-5-[2-(3,5-dibromo-4-but-3-enoxyphenyl)propan-2-yl]benzene;1,3-dibromo-5-[2-(3,5-dibromo-4-pent-4-enoxyphenyl)propan-2-yl]-2-pent-4-enoxybenzene;1,3-dibromo-5-[2-(3,5-dibromo-4-prop-2-enoxyphenyl)propan-2-yl]-2-prop-2-enoxybenzene;1,3-dichloro-5-[2-(3,5-dichloro-4-pent-4-enoxyphenyl)propan-2-yl]-2-pent-4-enoxybenzene;1,3-dichloro-5-[2-(3,5-dichloro-4-prop-2-enoxyphenyl)propan-2-yl]-2-prop-2-enoxybenzene
CID 159018125

Frequently Asked Questions

What is the IUPAC name of CID 58988381?
The IUPAC name of CID 58988381 (CID 58988381) is not available.
What is the SMILES notation for CID 58988381?
The canonical SMILES for CID 58988381 is CCCOc1c(Br)cc(C(C)(C)c2cc(Br)c(OCCC[Si](C)(C)c3cc([Si](C)C)cc([Si](C)C)c3)c(Br)c2)cc1Br.
What is the InChIKey of CID 58988381?
The InChIKey is XXESWXDIOHGJGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44Br4O2Si3/c1-10-12-38-31-27(34)15-22(16-28(31)35)33(2,3)23-17-29(36)32(30(37)18-23)39-13-11-14-42(8,9)26-20-24(40(4)5)19-25(21-26)41(6)7/h15-21H,10-14H2,1-9H3.
What are the key properties of CID 58988381?
CID 58988381 has a molecular weight of 876.59 g/mol, XLogP of 10.16, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 58988381 is sourced from PubChem (CID 58988381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).