CID 174062186

C46H23B5O2 — CID 174062186

IUPAC—
SMILES[B]C1=C(C(=C(C(=C1[B])[B])C2=C3C=CC=CC3=C(C4=CC=CC=C42)C5=C6C7=C(C=C(C=C7)C8=C9C=C(OC9=CC=C8)C1=CC=CC=C1)OC6=CC=C5)[B])[B]
InChIInChI=1S/C46H23B5O2/c47-42-41(43(48)45(50)46(51)44(42)49)40-29-14-6-4-12-27(29)38(28-13-5-7-15-30(28)40)32-17-9-19-35-39(32)31-21-20-25(22-37(31)53-35)26-16-8-18-34-33(26)23-36(52-34)24-10-2-1-3-11-24/h1-23H
InChIKeyFEXZEZDJLRQWLJ-UHFFFAOYSA-N
MW661.70 g/mol
LogP—
Rot. Bonds4

About CID 174062186

CID 174062186 (PubChem CID 174062186) has the molecular formula C46H23B5O2 and a molecular weight of 661.70 g/mol.

Molecular Properties

Compound NameCID 174062186
PubChem CID174062186
Molecular FormulaC46H23B5O2
Molecular Weight661.70 g/mol
Exact Mass661.22
IUPAC Name—
SMILES[B]C1=C(C(=C(C(=C1[B])[B])C2=C3C=CC=CC3=C(C4=CC=CC=C42)C5=C6C7=C(C=C(C=C7)C8=C9C=C(OC9=CC=C8)C1=CC=CC=C1)OC6=CC=C5)[B])[B]
InChIInChI=1S/C46H23B5O2/c47-42-41(43(48)45(50)46(51)44(42)49)40-29-14-6-4-12-27(29)38(28-13-5-7-15-30(28)40)32-17-9-19-35-39(32)31-21-20-25(22-37(31)53-35)26-16-8-18-34-33(26)23-36(52-34)24-10-2-1-3-11-24/h1-23H
InChIKeyFEXZEZDJLRQWLJ-UHFFFAOYSA-N
XLogP—
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity1220

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500661.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of CID 174062186?
The IUPAC name of CID 174062186 (CID 174062186) is not available.
What is the SMILES notation for CID 174062186?
The canonical SMILES for CID 174062186 is [B]C1=C(C(=C(C(=C1[B])[B])C2=C3C=CC=CC3=C(C4=CC=CC=C42)C5=C6C7=C(C=C(C=C7)C8=C9C=C(OC9=CC=C8)C1=CC=CC=C1)OC6=CC=C5)[B])[B].
What is the InChIKey of CID 174062186?
The InChIKey is FEXZEZDJLRQWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H23B5O2/c47-42-41(43(48)45(50)46(51)44(42)49)40-29-14-6-4-12-27(29)38(28-13-5-7-15-30(28)40)32-17-9-19-35-39(32)31-21-20-25(22-37(31)53-35)26-16-8-18-34-33(26)23-36(52-34)24-10-2-1-3-11-24/h1-23H.
What are the key properties of CID 174062186?
CID 174062186 has a molecular weight of 661.70 g/mol, XLogP of not available, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 174062186 is sourced from PubChem (CID 174062186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).