CID 136659666

C37H47BN3O3 — CID 136659666

IUPAC—
SMILESCC.C[B]C(=O)C(C)Oc1ccc(-c2nc(-c3c(C)c(C)c(C)c(C)c3C)nc(-c3c(C)c(C)c(C)c(C)c3C)n2)c(O)c1
InChIInChI=1S/C35H41BN3O3.C2H6/c1-16-18(3)22(7)30(23(8)19(16)4)34-37-33(28-14-13-27(15-29(28)40)42-26(11)32(41)36-12)38-35(39-34)31-24(9)20(5)17(2)21(6)25(31)10;1-2/h13-15,26,40H,1-12H3;1-2H3
InChIKeyBOFMRZUIQZLANB-UHFFFAOYSA-N
MW592.61 g/mol
LogP8.73
Rot. Bonds7

About CID 136659666

CID 136659666 (PubChem CID 136659666) has the molecular formula C37H47BN3O3 and a molecular weight of 592.61 g/mol.

Molecular Properties

Compound NameCID 136659666
PubChem CID136659666
Molecular FormulaC37H47BN3O3
Molecular Weight592.61 g/mol
Exact Mass592.37
IUPAC Name—
SMILESCC.C[B]C(=O)C(C)Oc1ccc(-c2nc(-c3c(C)c(C)c(C)c(C)c3C)nc(-c3c(C)c(C)c(C)c(C)c3C)n2)c(O)c1
InChIInChI=1S/C35H41BN3O3.C2H6/c1-16-18(3)22(7)30(23(8)19(16)4)34-37-33(28-14-13-27(15-29(28)40)42-26(11)32(41)36-12)38-35(39-34)31-24(9)20(5)17(2)21(6)25(31)10;1-2/h13-15,26,40H,1-12H3;1-2H3
InChIKeyBOFMRZUIQZLANB-UHFFFAOYSA-N
XLogP8.73
TPSA85.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.61
LogP ≤ 58.73
H-Bond Donors ≤ 51
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 136659666?
The IUPAC name of CID 136659666 (CID 136659666) is not available.
What is the SMILES notation for CID 136659666?
The canonical SMILES for CID 136659666 is CC.C[B]C(=O)C(C)Oc1ccc(-c2nc(-c3c(C)c(C)c(C)c(C)c3C)nc(-c3c(C)c(C)c(C)c(C)c3C)n2)c(O)c1.
What is the InChIKey of CID 136659666?
The InChIKey is BOFMRZUIQZLANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41BN3O3.C2H6/c1-16-18(3)22(7)30(23(8)19(16)4)34-37-33(28-14-13-27(15-29(28)40)42-26(11)32(41)36-12)38-35(39-34)31-24(9)20(5)17(2)21(6)25(31)10;1-2/h13-15,26,40H,1-12H3;1-2H3.
What are the key properties of CID 136659666?
CID 136659666 has a molecular weight of 592.61 g/mol, XLogP of 8.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 136659666 is sourced from PubChem (CID 136659666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).