CID 176954982

C26H35BN4O2 — CID 176954982

IUPAC—
SMILES[B]C(C)(O)N(c1cc(CC)nc2c1CCC(c1c(CCC)ccc(N)c1C#N)C2)C(C)(C)O
InChIInChI=1S/C26H35BN4O2/c1-6-8-16-10-12-21(29)20(15-28)24(16)17-9-11-19-22(13-17)30-18(7-2)14-23(19)31(25(3,4)32)26(5,27)33/h10,12,14,17,32-33H,6-9,11,13,29H2,1-5H3
InChIKeyXZMJKPANHVFBPT-UHFFFAOYSA-N
MW446.40 g/mol
LogP3.69
Rot. Bonds7

About CID 176954982

CID 176954982 (PubChem CID 176954982) has the molecular formula C26H35BN4O2 and a molecular weight of 446.40 g/mol.

Molecular Properties

Compound NameCID 176954982
PubChem CID176954982
Molecular FormulaC26H35BN4O2
Molecular Weight446.40 g/mol
Exact Mass446.29
IUPAC Name—
SMILES[B]C(C)(O)N(c1cc(CC)nc2c1CCC(c1c(CCC)ccc(N)c1C#N)C2)C(C)(C)O
InChIInChI=1S/C26H35BN4O2/c1-6-8-16-10-12-21(29)20(15-28)24(16)17-9-11-19-22(13-17)30-18(7-2)14-23(19)31(25(3,4)32)26(5,27)33/h10,12,14,17,32-33H,6-9,11,13,29H2,1-5H3
InChIKeyXZMJKPANHVFBPT-UHFFFAOYSA-N
XLogP3.69
TPSA106.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.40
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 176954982?
The IUPAC name of CID 176954982 (CID 176954982) is not available.
What is the SMILES notation for CID 176954982?
The canonical SMILES for CID 176954982 is [B]C(C)(O)N(c1cc(CC)nc2c1CCC(c1c(CCC)ccc(N)c1C#N)C2)C(C)(C)O.
What is the InChIKey of CID 176954982?
The InChIKey is XZMJKPANHVFBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35BN4O2/c1-6-8-16-10-12-21(29)20(15-28)24(16)17-9-11-19-22(13-17)30-18(7-2)14-23(19)31(25(3,4)32)26(5,27)33/h10,12,14,17,32-33H,6-9,11,13,29H2,1-5H3.
What are the key properties of CID 176954982?
CID 176954982 has a molecular weight of 446.40 g/mol, XLogP of 3.69, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176954982 is sourced from PubChem (CID 176954982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).