CID 157164589

C97H102B3BrCl3IN12O17P — CID 157164589

About CID 157164589

CID 157164589 (PubChem CID 157164589) has the molecular formula C97H102B3BrCl3IN12O17P and a molecular weight of 2085.53 g/mol.

Molecular Properties

• Compound Name: CID 157164589
• PubChem CID: 157164589
• Molecular Formula: C97H102B3BrCl3IN12O17P
• Molecular Weight: 2085.53 g/mol
• Exact Mass: 2082.49
• IUPAC Name: —
• SMILES: CC1(C)OB(c2ccc(OC3CCOCC3)c(C#N)c2)OC1(C)C.COc1cc(C(=O)N(C)C)cnc1-c1cc2ncc(C3CC3)c(-c3ccc(OC4CCOCC4)c(C#N)c3)c2o1.COc1cc(C(=O)N(C)C)cnc1-c1cc2ncc(C3CC3)c(Cl)c2o1.Cc1cc(C(=O)N(C)C)cnc1Br.Clc1c(C2CC2)cnc2cc(I)oc12.OB(O)c1cc2ncc(C3CC3)c(Cl)c2o1.[2H][B]P
• InChI: InChI=1S/C31H30N4O5.C19H18ClN3O3.C18H24BNO4.C10H9BClNO3.C10H7ClINO.C9H11BrN2O.BH3P/c1-35(2)31(36)21-13-26(37-3)29(34-16-21)27-14-24-30(40-27)28(23(17-33-24)18-4-5-18)19-6-7-25(20(12-19)15-32)39-22-8-10-38-11-9-22;1-23(2)19(24)11-6-14(25-3)17(22-8-11)15-7-13-18(26-15)16(20)12(9-21-13)10-4-5-10;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)22-15-7-9-21-10-8-15;12-9-6(5-1-2-5)4-13-7-3-8(11(14)15)16-10(7)9;11-9-6(5-1-2-5)4-13-7-3-8(12)14-10(7)9;1-6-4-7(5-11-8(6)10)9(13)12(2)3;1-2/h6-7,12-14,16-18,22H,4-5,8-11H2,1-3H3;6-10H,4-5H2,1-3H3;5-6,11,15H,7-10H2,1-4H3;3-5,14-15H,1-2H2;3-5H,1-2H2;4-5H,1-3H3;1H,2H2/i;;;;;;1D
• InChIKey: KAWGSIRIJZIGBG-YHUGICHZSA-N
• XLogP: 18.65
• TPSA: 365.60 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 26
• Rotatable Bonds: 18
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2085.53
LogP ≤ 5	18.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 157164589?

The IUPAC name of CID 157164589 (CID 157164589) is not available.

What is the SMILES notation for CID 157164589?

The canonical SMILES for CID 157164589 is CC1(C)OB(c2ccc(OC3CCOCC3)c(C#N)c2)OC1(C)C.COc1cc(C(=O)N(C)C)cnc1-c1cc2ncc(C3CC3)c(-c3ccc(OC4CCOCC4)c(C#N)c3)c2o1.COc1cc(C(=O)N(C)C)cnc1-c1cc2ncc(C3CC3)c(Cl)c2o1.Cc1cc(C(=O)N(C)C)cnc1Br.Clc1c(C2CC2)cnc2cc(I)oc12.OB(O)c1cc2ncc(C3CC3)c(Cl)c2o1.[2H][B]P.

What is the InChIKey of CID 157164589?

The InChIKey is KAWGSIRIJZIGBG-YHUGICHZSA-N. The full InChI is InChI=1S/C31H30N4O5.C19H18ClN3O3.C18H24BNO4.C10H9BClNO3.C10H7ClINO.C9H11BrN2O.BH3P/c1-35(2)31(36)21-13-26(37-3)29(34-16-21)27-14-24-30(40-27)28(23(17-33-24)18-4-5-18)19-6-7-25(20(12-19)15-32)39-22-8-10-38-11-9-22;1-23(2)19(24)11-6-14(25-3)17(22-8-11)15-7-13-18(26-15)16(20)12(9-21-13)10-4-5-10;1-17(2)18(3,4)24-19(23-17)14-5-6-16(13(11-14)12-20)22-15-7-9-21-10-8-15;12-9-6(5-1-2-5)4-13-7-3-8(11(14)15)16-10(7)9;11-9-6(5-1-2-5)4-13-7-3-8(12)14-10(7)9;1-6-4-7(5-11-8(6)10)9(13)12(2)3;1-2/h6-7,12-14,16-18,22H,4-5,8-11H2,1-3H3;6-10H,4-5H2,1-3H3;5-6,11,15H,7-10H2,1-4H3;3-5,14-15H,1-2H2;3-5H,1-2H2;4-5H,1-3H3;1H,2H2/i;;;;;;1D.

What are the key properties of CID 157164589?

CID 157164589 has a molecular weight of 2085.53 g/mol, XLogP of 18.65, 18 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157164589 is sourced from PubChem (CID 157164589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).