CID 157144485

C48H48BBrN10O6 — CID 157144485

IUPAC—
SMILESCc1onc2c1CC1(CC2)Cc2ccc(-c3cccnc3)cc2C12N=C(N)N(C)C2=O.Cc1onc2c1CC1(CC2)Cc2ccc(Br)cc2C12N=C(N)N(C)C2=O.OB(O)c1cccnc1
InChIInChI=1S/C24H23N5O2.C19H19BrN4O2.C5H6BNO2/c1-14-18-12-23(8-7-20(18)28-31-14)11-16-6-5-15(17-4-3-9-26-13-17)10-19(16)24(23)21(30)29(2)22(25)27-24;1-10-13-9-18(6-5-15(13)23-26-10)8-11-3-4-12(20)7-14(11)19(18)16(25)24(2)17(21)22-19;8-6(9)5-2-1-3-7-4-5/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H2,25,27);3-4,7H,5-6,8-9H2,1-2H3,(H2,21,22);1-4,8-9H
InChIKeyAKOAOGPLHSAAKW-UHFFFAOYSA-N
MW951.69 g/mol
LogP3.98
Rot. Bonds2

About CID 157144485

CID 157144485 (PubChem CID 157144485) has the molecular formula C48H48BBrN10O6 and a molecular weight of 951.69 g/mol.

Molecular Properties

Compound NameCID 157144485
PubChem CID157144485
Molecular FormulaC48H48BBrN10O6
Molecular Weight951.69 g/mol
Exact Mass950.30
IUPAC Name—
SMILESCc1onc2c1CC1(CC2)Cc2ccc(-c3cccnc3)cc2C12N=C(N)N(C)C2=O.Cc1onc2c1CC1(CC2)Cc2ccc(Br)cc2C12N=C(N)N(C)C2=O.OB(O)c1cccnc1
InChIInChI=1S/C24H23N5O2.C19H19BrN4O2.C5H6BNO2/c1-14-18-12-23(8-7-20(18)28-31-14)11-16-6-5-15(17-4-3-9-26-13-17)10-19(16)24(23)21(30)29(2)22(25)27-24;1-10-13-9-18(6-5-15(13)23-26-10)8-11-3-4-12(20)7-14(11)19(18)16(25)24(2)17(21)22-19;8-6(9)5-2-1-3-7-4-5/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H2,25,27);3-4,7H,5-6,8-9H2,1-2H3,(H2,21,22);1-4,8-9H
InChIKeyAKOAOGPLHSAAKW-UHFFFAOYSA-N
XLogP3.98
TPSA235.68 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds2
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.69
LogP ≤ 53.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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 157144485?
The IUPAC name of CID 157144485 (CID 157144485) is not available.
What is the SMILES notation for CID 157144485?
The canonical SMILES for CID 157144485 is Cc1onc2c1CC1(CC2)Cc2ccc(-c3cccnc3)cc2C12N=C(N)N(C)C2=O.Cc1onc2c1CC1(CC2)Cc2ccc(Br)cc2C12N=C(N)N(C)C2=O.OB(O)c1cccnc1.
What is the InChIKey of CID 157144485?
The InChIKey is AKOAOGPLHSAAKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2.C19H19BrN4O2.C5H6BNO2/c1-14-18-12-23(8-7-20(18)28-31-14)11-16-6-5-15(17-4-3-9-26-13-17)10-19(16)24(23)21(30)29(2)22(25)27-24;1-10-13-9-18(6-5-15(13)23-26-10)8-11-3-4-12(20)7-14(11)19(18)16(25)24(2)17(21)22-19;8-6(9)5-2-1-3-7-4-5/h3-6,9-10,13H,7-8,11-12H2,1-2H3,(H2,25,27);3-4,7H,5-6,8-9H2,1-2H3,(H2,21,22);1-4,8-9H.
What are the key properties of CID 157144485?
CID 157144485 has a molecular weight of 951.69 g/mol, XLogP of 3.98, 2 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157144485 is sourced from PubChem (CID 157144485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).