CID 169426267

C85H140B2O6 — CID 169426267

IUPAC—
SMILESCC.CC.CC.CC.CC.CC.CC.COC.COC.COC.COC.COc1ccc(C(C)(C)c2ccc(C)c(C)c2)cc1C.COc1ccc(C(C)(C)c2ccc(C)c(C)c2)cc1C.Cc1ccccc1.[B].[B].c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/2C19H24O.C7H8.3C6H6.4C2H6O.7C2H6.2B/c2*1-13-7-8-16(11-14(13)2)19(4,5)17-9-10-18(20-6)15(3)12-17;1-7-5-3-2-4-6-7;3*1-2-4-6-5-3-1;4*1-3-2;7*1-2;;/h2*7-12H,1-6H3;2-6H,1H3;3*1-6H;4*1-2H3;7*1-2H3;;
InChIKeyTZUFVRYSKSWUPB-UHFFFAOYSA-N
MW1279.67 g/mol
LogP24.42
Rot. Bonds6

About CID 169426267

CID 169426267 (PubChem CID 169426267) has the molecular formula C85H140B2O6 and a molecular weight of 1279.67 g/mol.

Molecular Properties

Compound NameCID 169426267
PubChem CID169426267
Molecular FormulaC85H140B2O6
Molecular Weight1279.67 g/mol
Exact Mass1279.08
IUPAC Name—
SMILESCC.CC.CC.CC.CC.CC.CC.COC.COC.COC.COC.COc1ccc(C(C)(C)c2ccc(C)c(C)c2)cc1C.COc1ccc(C(C)(C)c2ccc(C)c(C)c2)cc1C.Cc1ccccc1.[B].[B].c1ccccc1.c1ccccc1.c1ccccc1
InChIInChI=1S/2C19H24O.C7H8.3C6H6.4C2H6O.7C2H6.2B/c2*1-13-7-8-16(11-14(13)2)19(4,5)17-9-10-18(20-6)15(3)12-17;1-7-5-3-2-4-6-7;3*1-2-4-6-5-3-1;4*1-3-2;7*1-2;;/h2*7-12H,1-6H3;2-6H,1H3;3*1-6H;4*1-2H3;7*1-2H3;;
InChIKeyTZUFVRYSKSWUPB-UHFFFAOYSA-N
XLogP24.42
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001279.67
LogP ≤ 524.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 169426267?
The IUPAC name of CID 169426267 (CID 169426267) is not available.
What is the SMILES notation for CID 169426267?
The canonical SMILES for CID 169426267 is CC.CC.CC.CC.CC.CC.CC.COC.COC.COC.COC.COc1ccc(C(C)(C)c2ccc(C)c(C)c2)cc1C.COc1ccc(C(C)(C)c2ccc(C)c(C)c2)cc1C.Cc1ccccc1.[B].[B].c1ccccc1.c1ccccc1.c1ccccc1.
What is the InChIKey of CID 169426267?
The InChIKey is TZUFVRYSKSWUPB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H24O.C7H8.3C6H6.4C2H6O.7C2H6.2B/c2*1-13-7-8-16(11-14(13)2)19(4,5)17-9-10-18(20-6)15(3)12-17;1-7-5-3-2-4-6-7;3*1-2-4-6-5-3-1;4*1-3-2;7*1-2;;/h2*7-12H,1-6H3;2-6H,1H3;3*1-6H;4*1-2H3;7*1-2H3;;.
What are the key properties of CID 169426267?
CID 169426267 has a molecular weight of 1279.67 g/mol, XLogP of 24.42, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169426267 is sourced from PubChem (CID 169426267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).