CID 89075733

C45H54BBrO4 — CID 89075733

IUPAC—
SMILES[B]c1ccc2c(c1)C1(c3cc(Br)ccc3-2)c2cc(OCC(C)CC)c(OCC(C)CC)cc2-c2cc(OCC(C)CC)c(OCC(C)CC)cc21
InChIInChI=1S/C45H54BBrO4/c1-9-27(5)23-48-41-19-35-36-20-42(49-24-28(6)10-2)44(51-26-30(8)12-4)22-40(36)45(39(35)21-43(41)50-25-29(7)11-3)37-17-31(46)13-15-33(37)34-16-14-32(47)18-38(34)45/h13-22,27-30H,9-12,23-26H2,1-8H3
InChIKeyXOBPPAOVNBGUFA-UHFFFAOYSA-N
MW749.64 g/mol
LogP11.29
Rot. Bonds16

About CID 89075733

CID 89075733 (PubChem CID 89075733) has the molecular formula C45H54BBrO4 and a molecular weight of 749.64 g/mol.

Molecular Properties

Compound NameCID 89075733
PubChem CID89075733
Molecular FormulaC45H54BBrO4
Molecular Weight749.64 g/mol
Exact Mass748.33
IUPAC Name—
SMILES[B]c1ccc2c(c1)C1(c3cc(Br)ccc3-2)c2cc(OCC(C)CC)c(OCC(C)CC)cc2-c2cc(OCC(C)CC)c(OCC(C)CC)cc21
InChIInChI=1S/C45H54BBrO4/c1-9-27(5)23-48-41-19-35-36-20-42(49-24-28(6)10-2)44(51-26-30(8)12-4)22-40(36)45(39(35)21-43(41)50-25-29(7)11-3)37-17-31(46)13-15-33(37)34-16-14-32(47)18-38(34)45/h13-22,27-30H,9-12,23-26H2,1-8H3
InChIKeyXOBPPAOVNBGUFA-UHFFFAOYSA-N
XLogP11.29
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500749.64
LogP ≤ 511.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 89075733?
The IUPAC name of CID 89075733 (CID 89075733) is not available.
What is the SMILES notation for CID 89075733?
The canonical SMILES for CID 89075733 is [B]c1ccc2c(c1)C1(c3cc(Br)ccc3-2)c2cc(OCC(C)CC)c(OCC(C)CC)cc2-c2cc(OCC(C)CC)c(OCC(C)CC)cc21.
What is the InChIKey of CID 89075733?
The InChIKey is XOBPPAOVNBGUFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54BBrO4/c1-9-27(5)23-48-41-19-35-36-20-42(49-24-28(6)10-2)44(51-26-30(8)12-4)22-40(36)45(39(35)21-43(41)50-25-29(7)11-3)37-17-31(46)13-15-33(37)34-16-14-32(47)18-38(34)45/h13-22,27-30H,9-12,23-26H2,1-8H3.
What are the key properties of CID 89075733?
CID 89075733 has a molecular weight of 749.64 g/mol, XLogP of 11.29, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89075733 is sourced from PubChem (CID 89075733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).