CID 159777647

C118H79BClN10O2 — CID 159777647

About CID 159777647

CID 159777647 (PubChem CID 159777647) has the molecular formula C118H79BClN10O2 and a molecular weight of 1715.26 g/mol.

Molecular Properties

• Compound Name: CID 159777647
• PubChem CID: 159777647
• Molecular Formula: C118H79BClN10O2
• Molecular Weight: 1715.26 g/mol
• Exact Mass: 1713.62
• IUPAC Name: —
• SMILES: CC(C)(O)C(C)(C)O[B]c1ccc2c(c1)C1(c3cc(-c4ccc(C#N)cc4)ccc3-2)c2ccccc2-c2c1ccc1ccccc21.Clc1nc(-c2ccccc2)nc(-c2cccc(-c3ccccn3)c2)n1.N#Cc1ccc(-c2ccc3c(c2)C2(c4cc(-c5nc(-c6ccccc6)nc(-c6cccc(-c7ccccn7)c6)n5)ccc4-3)c3ccccc3-c3c2ccc2ccccc32)cc1
• InChI: InChI=1S/C56H33N5.C42H33BNO2.C20H13ClN4/c57-34-35-20-22-36(23-21-35)39-24-27-44-45-28-25-42(33-50(45)56(49(44)32-39)47-18-7-6-17-46(47)52-43-16-5-4-11-37(43)26-29-48(52)56)55-60-53(38-12-2-1-3-13-38)59-54(61-55)41-15-10-14-40(31-41)51-19-8-9-30-58-51;1-40(2,45)41(3,4)46-43-30-19-21-33-32-20-17-29(27-15-13-26(25-44)14-16-27)23-37(32)42(38(33)24-30)35-12-8-7-11-34(35)39-31-10-6-5-9-28(31)18-22-36(39)42;21-20-24-18(14-7-2-1-3-8-14)23-19(25-20)16-10-6-9-15(13-16)17-11-4-5-12-22-17/h1-33H;5-24,45H,1-4H3;1-13H
• InChIKey: LGYOEVFQQVHAQJ-UHFFFAOYSA-N
• XLogP: 26.42
• TPSA: 180.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1715.26
LogP ≤ 5	26.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 159777647?

The IUPAC name of CID 159777647 (CID 159777647) is not available.

What is the SMILES notation for CID 159777647?

The canonical SMILES for CID 159777647 is CC(C)(O)C(C)(C)O[B]c1ccc2c(c1)C1(c3cc(-c4ccc(C#N)cc4)ccc3-2)c2ccccc2-c2c1ccc1ccccc21.Clc1nc(-c2ccccc2)nc(-c2cccc(-c3ccccn3)c2)n1.N#Cc1ccc(-c2ccc3c(c2)C2(c4cc(-c5nc(-c6ccccc6)nc(-c6cccc(-c7ccccn7)c6)n5)ccc4-3)c3ccccc3-c3c2ccc2ccccc32)cc1.

What is the InChIKey of CID 159777647?

The InChIKey is LGYOEVFQQVHAQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H33N5.C42H33BNO2.C20H13ClN4/c57-34-35-20-22-36(23-21-35)39-24-27-44-45-28-25-42(33-50(45)56(49(44)32-39)47-18-7-6-17-46(47)52-43-16-5-4-11-37(43)26-29-48(52)56)55-60-53(38-12-2-1-3-13-38)59-54(61-55)41-15-10-14-40(31-41)51-19-8-9-30-58-51;1-40(2,45)41(3,4)46-43-30-19-21-33-32-20-17-29(27-15-13-26(25-44)14-16-27)23-37(32)42(38(33)24-30)35-12-8-7-11-34(35)39-31-10-6-5-9-28(31)18-22-36(39)42;21-20-24-18(14-7-2-1-3-8-14)23-19(25-20)16-10-6-9-15(13-16)17-11-4-5-12-22-17/h1-33H;5-24,45H,1-4H3;1-13H.

What are the key properties of CID 159777647?

CID 159777647 has a molecular weight of 1715.26 g/mol, XLogP of 26.42, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159777647 is sourced from PubChem (CID 159777647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).