CID 158812485

C31H31B3N11 — CID 158812485

IUPAC—
SMILESC.C.C.[B].[B].[B].c1cc2[nH]c3ncncc3c2cn1.c1cc2c(cn1)[nH]c1ncncc12.c1ccc2c(c1)[nH]c1ncncc12
InChIInChI=1S/C10H7N3.2C9H6N4.3CH4.3B/c1-2-4-9-7(3-1)8-5-11-6-12-10(8)13-9;1-2-10-3-6-7-4-11-5-12-9(7)13-8(1)6;1-2-10-4-8-6(1)7-3-11-5-12-9(7)13-8;;;;;;/h1-6H,(H,11,12,13);2*1-5H,(H,11,12,13);3*1H4;;;
InChIKeyBMGMOGKNRLQLTH-UHFFFAOYSA-N
MW590.10 g/mol
LogP5.89
Rot. Bonds

About CID 158812485

CID 158812485 (PubChem CID 158812485) has the molecular formula C31H31B3N11 and a molecular weight of 590.10 g/mol.

Molecular Properties

Compound NameCID 158812485
PubChem CID158812485
Molecular FormulaC31H31B3N11
Molecular Weight590.10 g/mol
Exact Mass590.30
IUPAC Name—
SMILESC.C.C.[B].[B].[B].c1cc2[nH]c3ncncc3c2cn1.c1cc2c(cn1)[nH]c1ncncc12.c1ccc2c(c1)[nH]c1ncncc12
InChIInChI=1S/C10H7N3.2C9H6N4.3CH4.3B/c1-2-4-9-7(3-1)8-5-11-6-12-10(8)13-9;1-2-10-3-6-7-4-11-5-12-9(7)13-8(1)6;1-2-10-4-8-6(1)7-3-11-5-12-9(7)13-8;;;;;;/h1-6H,(H,11,12,13);2*1-5H,(H,11,12,13);3*1H4;;;
InChIKeyBMGMOGKNRLQLTH-UHFFFAOYSA-N
XLogP5.89
TPSA150.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.10
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 158812485?
The IUPAC name of CID 158812485 (CID 158812485) is not available.
What is the SMILES notation for CID 158812485?
The canonical SMILES for CID 158812485 is C.C.C.[B].[B].[B].c1cc2[nH]c3ncncc3c2cn1.c1cc2c(cn1)[nH]c1ncncc12.c1ccc2c(c1)[nH]c1ncncc12.
What is the InChIKey of CID 158812485?
The InChIKey is BMGMOGKNRLQLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3.2C9H6N4.3CH4.3B/c1-2-4-9-7(3-1)8-5-11-6-12-10(8)13-9;1-2-10-3-6-7-4-11-5-12-9(7)13-8(1)6;1-2-10-4-8-6(1)7-3-11-5-12-9(7)13-8;;;;;;/h1-6H,(H,11,12,13);2*1-5H,(H,11,12,13);3*1H4;;;.
What are the key properties of CID 158812485?
CID 158812485 has a molecular weight of 590.10 g/mol, XLogP of 5.89, 0 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158812485 is sourced from PubChem (CID 158812485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).