CID 165399443

C27H42B2N6O — CID 165399443

IUPAC—
SMILESC.Cc1c(/C(N)=C/C=C(N)N)ccc2nn(C)cc12.[B]C([B])(C1CCCCO1)N1CC2CCCC2C1
InChIInChI=1S/C13H21B2NO.C13H17N5.CH4/c14-13(15,12-6-1-2-7-17-12)16-8-10-4-3-5-11(10)9-16;1-8-9(11(14)4-6-13(15)16)3-5-12-10(8)7-18(2)17-12;/h10-12H,1-9H2;3-7H,14-16H2,1-2H3;1H4/b;11-4-;
InChIKeyRAMMETLYLUIIIW-YFGOYJARSA-N
MW488.30 g/mol
LogP2.85
Rot. Bonds4

About CID 165399443

CID 165399443 (PubChem CID 165399443) has the molecular formula C27H42B2N6O and a molecular weight of 488.30 g/mol.

Molecular Properties

Compound NameCID 165399443
PubChem CID165399443
Molecular FormulaC27H42B2N6O
Molecular Weight488.30 g/mol
Exact Mass488.36
IUPAC Name—
SMILESC.Cc1c(/C(N)=C/C=C(N)N)ccc2nn(C)cc12.[B]C([B])(C1CCCCO1)N1CC2CCCC2C1
InChIInChI=1S/C13H21B2NO.C13H17N5.CH4/c14-13(15,12-6-1-2-7-17-12)16-8-10-4-3-5-11(10)9-16;1-8-9(11(14)4-6-13(15)16)3-5-12-10(8)7-18(2)17-12;/h10-12H,1-9H2;3-7H,14-16H2,1-2H3;1H4/b;11-4-;
InChIKeyRAMMETLYLUIIIW-YFGOYJARSA-N
XLogP2.85
TPSA108.35 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.30
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 165399443?
The IUPAC name of CID 165399443 (CID 165399443) is not available.
What is the SMILES notation for CID 165399443?
The canonical SMILES for CID 165399443 is C.Cc1c(/C(N)=C/C=C(N)N)ccc2nn(C)cc12.[B]C([B])(C1CCCCO1)N1CC2CCCC2C1.
What is the InChIKey of CID 165399443?
The InChIKey is RAMMETLYLUIIIW-YFGOYJARSA-N. The full InChI is InChI=1S/C13H21B2NO.C13H17N5.CH4/c14-13(15,12-6-1-2-7-17-12)16-8-10-4-3-5-11(10)9-16;1-8-9(11(14)4-6-13(15)16)3-5-12-10(8)7-18(2)17-12;/h10-12H,1-9H2;3-7H,14-16H2,1-2H3;1H4/b;11-4-;.
What are the key properties of CID 165399443?
CID 165399443 has a molecular weight of 488.30 g/mol, XLogP of 2.85, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165399443 is sourced from PubChem (CID 165399443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).