CID 159715466

C41H98B2BrN21OP4 — CID 159715466

IUPAC—
SMILESC.C.CN1CCCC(Br)C1.CN1CCCC(O)C1.C[B]C.C[B]N1CCCC(n2nnc(C)n2)C1.Cc1nn[nH]n1.Cc1nnn(C2CCCN(C)C2)n1.Cc1nnn(C2CCCNC2)n1.P.P.P.P
InChIInChI=1S/C8H15BN5.C8H15N5.C7H13N5.C6H12BrN.C6H13NO.C2H6B.C2H4N4.2CH4.4H3P/c1-7-10-12-14(11-7)8-4-3-5-13(6-8)9-2;1-7-9-11-13(10-7)8-4-3-5-12(2)6-8;1-6-9-11-12(10-6)7-3-2-4-8-5-7;1-8-4-2-3-6(7)5-8;1-7-4-2-3-6(8)5-7;1-3-2;1-2-3-5-6-4-2;;;;;;/h8H,3-6H2,1-2H3;8H,3-6H2,1-2H3;7-8H,2-5H2,1H3;6H,2-5H2,1H3;6,8H,2-5H2,1H3;1-2H3;1H3,(H,3,4,5,6);2*1H4;4*1H3
InChIKeyLRTVJASKLWZWAT-UHFFFAOYSA-N
MW1126.80 g/mol
LogP3.79
Rot. Bonds4

About CID 159715466

CID 159715466 (PubChem CID 159715466) has the molecular formula C41H98B2BrN21OP4 and a molecular weight of 1126.80 g/mol.

Molecular Properties

Compound NameCID 159715466
PubChem CID159715466
Molecular FormulaC41H98B2BrN21OP4
Molecular Weight1126.80 g/mol
Exact Mass1125.66
IUPAC Name—
SMILESC.C.CN1CCCC(Br)C1.CN1CCCC(O)C1.C[B]C.C[B]N1CCCC(n2nnc(C)n2)C1.Cc1nn[nH]n1.Cc1nnn(C2CCCN(C)C2)n1.Cc1nnn(C2CCCNC2)n1.P.P.P.P
InChIInChI=1S/C8H15BN5.C8H15N5.C7H13N5.C6H12BrN.C6H13NO.C2H6B.C2H4N4.2CH4.4H3P/c1-7-10-12-14(11-7)8-4-3-5-13(6-8)9-2;1-7-9-11-13(10-7)8-4-3-5-12(2)6-8;1-6-9-11-12(10-6)7-3-2-4-8-5-7;1-8-4-2-3-6(7)5-8;1-7-4-2-3-6(8)5-7;1-3-2;1-2-3-5-6-4-2;;;;;;/h8H,3-6H2,1-2H3;8H,3-6H2,1-2H3;7-8H,2-5H2,1H3;6H,2-5H2,1H3;6,8H,2-5H2,1H3;1-2H3;1H3,(H,3,4,5,6);2*1H4;4*1H3
InChIKeyLRTVJASKLWZWAT-UHFFFAOYSA-N
XLogP3.79
TPSA230.48 Ų
H-Bond Donors3
H-Bond Acceptors21
Rotatable Bonds4
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001126.80
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze CID 159715466 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of CID 159715466?
The IUPAC name of CID 159715466 (CID 159715466) is not available.
What is the SMILES notation for CID 159715466?
The canonical SMILES for CID 159715466 is C.C.CN1CCCC(Br)C1.CN1CCCC(O)C1.C[B]C.C[B]N1CCCC(n2nnc(C)n2)C1.Cc1nn[nH]n1.Cc1nnn(C2CCCN(C)C2)n1.Cc1nnn(C2CCCNC2)n1.P.P.P.P.
What is the InChIKey of CID 159715466?
The InChIKey is LRTVJASKLWZWAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15BN5.C8H15N5.C7H13N5.C6H12BrN.C6H13NO.C2H6B.C2H4N4.2CH4.4H3P/c1-7-10-12-14(11-7)8-4-3-5-13(6-8)9-2;1-7-9-11-13(10-7)8-4-3-5-12(2)6-8;1-6-9-11-12(10-6)7-3-2-4-8-5-7;1-8-4-2-3-6(7)5-8;1-7-4-2-3-6(8)5-7;1-3-2;1-2-3-5-6-4-2;;;;;;/h8H,3-6H2,1-2H3;8H,3-6H2,1-2H3;7-8H,2-5H2,1H3;6H,2-5H2,1H3;6,8H,2-5H2,1H3;1-2H3;1H3,(H,3,4,5,6);2*1H4;4*1H3.
What are the key properties of CID 159715466?
CID 159715466 has a molecular weight of 1126.80 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159715466 is sourced from PubChem (CID 159715466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).