CID 89195022

C23H26BN5 — CID 89195022

IUPAC—
SMILES[B]c1cc(C)c(-n2c(C)c(C)c3c(N4CCCC(C#N)C4)nc(C)nc32)c(C)c1
InChIInChI=1S/C23H26BN5/c1-13-9-19(24)10-14(2)21(13)29-16(4)15(3)20-22(26-17(5)27-23(20)29)28-8-6-7-18(11-25)12-28/h9-10,18H,6-8,12H2,1-5H3
InChIKeyXCGJSWJNKCRUKR-UHFFFAOYSA-N
MW383.31 g/mol
LogP3.50
Rot. Bonds2

About CID 89195022

CID 89195022 (PubChem CID 89195022) has the molecular formula C23H26BN5 and a molecular weight of 383.31 g/mol.

Molecular Properties

Compound NameCID 89195022
PubChem CID89195022
Molecular FormulaC23H26BN5
Molecular Weight383.31 g/mol
Exact Mass383.23
IUPAC Name—
SMILES[B]c1cc(C)c(-n2c(C)c(C)c3c(N4CCCC(C#N)C4)nc(C)nc32)c(C)c1
InChIInChI=1S/C23H26BN5/c1-13-9-19(24)10-14(2)21(13)29-16(4)15(3)20-22(26-17(5)27-23(20)29)28-8-6-7-18(11-25)12-28/h9-10,18H,6-8,12H2,1-5H3
InChIKeyXCGJSWJNKCRUKR-UHFFFAOYSA-N
XLogP3.50
TPSA57.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.31
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 89195022?
The IUPAC name of CID 89195022 (CID 89195022) is not available.
What is the SMILES notation for CID 89195022?
The canonical SMILES for CID 89195022 is [B]c1cc(C)c(-n2c(C)c(C)c3c(N4CCCC(C#N)C4)nc(C)nc32)c(C)c1.
What is the InChIKey of CID 89195022?
The InChIKey is XCGJSWJNKCRUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26BN5/c1-13-9-19(24)10-14(2)21(13)29-16(4)15(3)20-22(26-17(5)27-23(20)29)28-8-6-7-18(11-25)12-28/h9-10,18H,6-8,12H2,1-5H3.
What are the key properties of CID 89195022?
CID 89195022 has a molecular weight of 383.31 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89195022 is sourced from PubChem (CID 89195022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).