CID 174041638

C42H9B17O — CID 174041638

IUPAC—
SMILES[B]c1c(-c2c3c([B])c([B])c([B])c([B])c3c(-c3cccc(-c4ccccc4)c3)c3c([B])c([B])c([B])c([B])c23)c([B])c2c(oc3c4c([B])c([B])c([B])c([B])c4c([B])c([B])c32)c1[B]
InChIInChI=1S/C42H9B17O/c43-24-19(31(50)40(59)42-22(24)23-32(51)29(48)20-21(41(23)60-42)33(52)39(58)38(57)30(20)49)14-17-15(25(44)34(53)36(55)27(17)46)13(16-18(14)28(47)37(56)35(54)26(16)45)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H
InChIKeyBZAYQDNENNGLJX-UHFFFAOYSA-N
MW713.34 g/mol
LogP-8.46
Rot. Bonds3

About CID 174041638

CID 174041638 (PubChem CID 174041638) has the molecular formula C42H9B17O and a molecular weight of 713.34 g/mol.

Molecular Properties

Compound NameCID 174041638
PubChem CID174041638
Molecular FormulaC42H9B17O
Molecular Weight713.34 g/mol
Exact Mass716.22
IUPAC Name—
SMILES[B]c1c(-c2c3c([B])c([B])c([B])c([B])c3c(-c3cccc(-c4ccccc4)c3)c3c([B])c([B])c([B])c([B])c23)c([B])c2c(oc3c4c([B])c([B])c([B])c([B])c4c([B])c([B])c32)c1[B]
InChIInChI=1S/C42H9B17O/c43-24-19(31(50)40(59)42-22(24)23-32(51)29(48)20-21(41(23)60-42)33(52)39(58)38(57)30(20)49)14-17-15(25(44)34(53)36(55)27(17)46)13(16-18(14)28(47)37(56)35(54)26(16)45)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H
InChIKeyBZAYQDNENNGLJX-UHFFFAOYSA-N
XLogP-8.46
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms60
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500713.34
LogP ≤ 5-8.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

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CID 174038662
CID 174041657
CID 174041657
CID 174028654
CID 174028654
CID 174034872
CID 174034872
CID 174038650
CID 174038650
CID 174072998
CID 174072998
CID 174040289
CID 174040289
CID 174031252
CID 174031252
CID 174034814
CID 174034814
CID 174034947
CID 174034947
CID 174028657
CID 174028657
CID 174073098
CID 174073098

Frequently Asked Questions

What is the IUPAC name of CID 174041638?
The IUPAC name of CID 174041638 (CID 174041638) is not available.
What is the SMILES notation for CID 174041638?
The canonical SMILES for CID 174041638 is [B]c1c(-c2c3c([B])c([B])c([B])c([B])c3c(-c3cccc(-c4ccccc4)c3)c3c([B])c([B])c([B])c([B])c23)c([B])c2c(oc3c4c([B])c([B])c([B])c([B])c4c([B])c([B])c32)c1[B].
What is the InChIKey of CID 174041638?
The InChIKey is BZAYQDNENNGLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H9B17O/c43-24-19(31(50)40(59)42-22(24)23-32(51)29(48)20-21(41(23)60-42)33(52)39(58)38(57)30(20)49)14-17-15(25(44)34(53)36(55)27(17)46)13(16-18(14)28(47)37(56)35(54)26(16)45)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9H.
What are the key properties of CID 174041638?
CID 174041638 has a molecular weight of 713.34 g/mol, XLogP of -8.46, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174041638 is sourced from PubChem (CID 174041638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).