CID 159615385

C60H54BBr3N18O4U — CID 159615385

IUPAC—
SMILESCC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3cc(Br)cnc3c2)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3cc(Br)cnc3c2)n1.O=C(O)c1ccc2cc(Br)cnc2c1.[3H][B].[U]
InChIInChI=1S/2C20H17BrN6O.C10H6BrNO2.C10H13N5.BH.U/c2*1-12(2)27-11-23-26-19(27)16-4-3-5-18(24-16)25-20(28)14-7-6-13-8-15(21)10-22-17(13)9-14;11-8-3-6-1-2-7(10(13)14)4-9(6)12-5-8;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;;/h2*3-12H,1-2H3,(H,24,25,28);1-5H,(H,13,14);3-7H,1-2H3,(H2,11,13);1H;/i;;;;1T;
InChIKeyOLEDCYAFOTVQPF-CPJDLHOHSA-N
MW1581.78 g/mol
LogP12.52
Rot. Bonds11

About CID 159615385

CID 159615385 (PubChem CID 159615385) has the molecular formula C60H54BBr3N18O4U and a molecular weight of 1581.78 g/mol.

Molecular Properties

Compound NameCID 159615385
PubChem CID159615385
Molecular FormulaC60H54BBr3N18O4U
Molecular Weight1581.78 g/mol
Exact Mass1578.28
IUPAC Name—
SMILESCC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3cc(Br)cnc3c2)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3cc(Br)cnc3c2)n1.O=C(O)c1ccc2cc(Br)cnc2c1.[3H][B].[U]
InChIInChI=1S/2C20H17BrN6O.C10H6BrNO2.C10H13N5.BH.U/c2*1-12(2)27-11-23-26-19(27)16-4-3-5-18(24-16)25-20(28)14-7-6-13-8-15(21)10-22-17(13)9-14;11-8-3-6-1-2-7(10(13)14)4-9(6)12-5-8;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;;/h2*3-12H,1-2H3,(H,24,25,28);1-5H,(H,13,14);3-7H,1-2H3,(H2,11,13);1H;/i;;;;1T;
InChIKeyOLEDCYAFOTVQPF-CPJDLHOHSA-N
XLogP12.52
TPSA290.99 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds11
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001581.78
LogP ≤ 512.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

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 159615385?
The IUPAC name of CID 159615385 (CID 159615385) is not available.
What is the SMILES notation for CID 159615385?
The canonical SMILES for CID 159615385 is CC(C)n1cnnc1-c1cccc(N)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3cc(Br)cnc3c2)n1.CC(C)n1cnnc1-c1cccc(NC(=O)c2ccc3cc(Br)cnc3c2)n1.O=C(O)c1ccc2cc(Br)cnc2c1.[3H][B].[U].
What is the InChIKey of CID 159615385?
The InChIKey is OLEDCYAFOTVQPF-CPJDLHOHSA-N. The full InChI is InChI=1S/2C20H17BrN6O.C10H6BrNO2.C10H13N5.BH.U/c2*1-12(2)27-11-23-26-19(27)16-4-3-5-18(24-16)25-20(28)14-7-6-13-8-15(21)10-22-17(13)9-14;11-8-3-6-1-2-7(10(13)14)4-9(6)12-5-8;1-7(2)15-6-12-14-10(15)8-4-3-5-9(11)13-8;;/h2*3-12H,1-2H3,(H,24,25,28);1-5H,(H,13,14);3-7H,1-2H3,(H2,11,13);1H;/i;;;;1T;.
What are the key properties of CID 159615385?
CID 159615385 has a molecular weight of 1581.78 g/mol, XLogP of 12.52, 11 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159615385 is sourced from PubChem (CID 159615385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).