CID 158872061

C25H50BN6O — CID 158872061

IUPAC—
SMILESC.C.CC.CC.CC.[B].[H]/N=C(\C)N.c1cnc2c(c1)CCCN2.c1cnc2c(c1)OCCN2
InChIInChI=1S/C8H10N2.C7H8N2O.C2H6N2.3C2H6.2CH4.B/c1-3-7-4-2-6-10-8(7)9-5-1;1-2-6-7(8-3-1)9-4-5-10-6;1-2(3)4;3*1-2;;;/h1,3,5H,2,4,6H2,(H,9,10);1-3H,4-5H2,(H,8,9);1H3,(H3,3,4);3*1-2H3;2*1H4;
InChIKeyYDNZUZSMPZGGLT-UHFFFAOYSA-N
MW461.53 g/mol
LogP6.24
Rot. Bonds

About CID 158872061

CID 158872061 (PubChem CID 158872061) has the molecular formula C25H50BN6O and a molecular weight of 461.53 g/mol.

Molecular Properties

Compound NameCID 158872061
PubChem CID158872061
Molecular FormulaC25H50BN6O
Molecular Weight461.53 g/mol
Exact Mass461.41
IUPAC Name—
SMILESC.C.CC.CC.CC.[B].[H]/N=C(\C)N.c1cnc2c(c1)CCCN2.c1cnc2c(c1)OCCN2
InChIInChI=1S/C8H10N2.C7H8N2O.C2H6N2.3C2H6.2CH4.B/c1-3-7-4-2-6-10-8(7)9-5-1;1-2-6-7(8-3-1)9-4-5-10-6;1-2(3)4;3*1-2;;;/h1,3,5H,2,4,6H2,(H,9,10);1-3H,4-5H2,(H,8,9);1H3,(H3,3,4);3*1-2H3;2*1H4;
InChIKeyYDNZUZSMPZGGLT-UHFFFAOYSA-N
XLogP6.24
TPSA108.94 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.53
LogP ≤ 56.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158872061?
The IUPAC name of CID 158872061 (CID 158872061) is not available.
What is the SMILES notation for CID 158872061?
The canonical SMILES for CID 158872061 is C.C.CC.CC.CC.[B].[H]/N=C(\C)N.c1cnc2c(c1)CCCN2.c1cnc2c(c1)OCCN2.
What is the InChIKey of CID 158872061?
The InChIKey is YDNZUZSMPZGGLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N2.C7H8N2O.C2H6N2.3C2H6.2CH4.B/c1-3-7-4-2-6-10-8(7)9-5-1;1-2-6-7(8-3-1)9-4-5-10-6;1-2(3)4;3*1-2;;;/h1,3,5H,2,4,6H2,(H,9,10);1-3H,4-5H2,(H,8,9);1H3,(H3,3,4);3*1-2H3;2*1H4;.
What are the key properties of CID 158872061?
CID 158872061 has a molecular weight of 461.53 g/mol, XLogP of 6.24, 0 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158872061 is sourced from PubChem (CID 158872061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).