CID 88934422

C25H27BN6 — CID 88934422

IUPAC—
SMILES[B]c1cc(C)c(-n2c(C)c(C)c3c(N4CCC(C(C#N)C#N)CC4)nc(C)nc32)c(C)c1
InChIInChI=1S/C25H27BN6/c1-14-10-21(26)11-15(2)23(14)32-17(4)16(3)22-24(29-18(5)30-25(22)32)31-8-6-19(7-9-31)20(12-27)13-28/h10-11,19-20H,6-9H2,1-5H3
InChIKeyWBUARNHFUHWXQY-UHFFFAOYSA-N
MW422.35 g/mol
LogP3.64
Rot. Bonds3

About CID 88934422

CID 88934422 (PubChem CID 88934422) has the molecular formula C25H27BN6 and a molecular weight of 422.35 g/mol.

Molecular Properties

Compound NameCID 88934422
PubChem CID88934422
Molecular FormulaC25H27BN6
Molecular Weight422.35 g/mol
Exact Mass422.24
IUPAC Name—
SMILES[B]c1cc(C)c(-n2c(C)c(C)c3c(N4CCC(C(C#N)C#N)CC4)nc(C)nc32)c(C)c1
InChIInChI=1S/C25H27BN6/c1-14-10-21(26)11-15(2)23(14)32-17(4)16(3)22-24(29-18(5)30-25(22)32)31-8-6-19(7-9-31)20(12-27)13-28/h10-11,19-20H,6-9H2,1-5H3
InChIKeyWBUARNHFUHWXQY-UHFFFAOYSA-N
XLogP3.64
TPSA81.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.35
LogP ≤ 53.64
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 88934422?
The IUPAC name of CID 88934422 (CID 88934422) is not available.
What is the SMILES notation for CID 88934422?
The canonical SMILES for CID 88934422 is [B]c1cc(C)c(-n2c(C)c(C)c3c(N4CCC(C(C#N)C#N)CC4)nc(C)nc32)c(C)c1.
What is the InChIKey of CID 88934422?
The InChIKey is WBUARNHFUHWXQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27BN6/c1-14-10-21(26)11-15(2)23(14)32-17(4)16(3)22-24(29-18(5)30-25(22)32)31-8-6-19(7-9-31)20(12-27)13-28/h10-11,19-20H,6-9H2,1-5H3.
What are the key properties of CID 88934422?
CID 88934422 has a molecular weight of 422.35 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 88934422 is sourced from PubChem (CID 88934422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).