CID 159322515

C123H321BClN33O10 — CID 159322515

About CID 159322515

CID 159322515 (PubChem CID 159322515) has the molecular formula C123H321BClN33O10 and a molecular weight of 2648.49 g/mol.

Molecular Properties

• Compound Name: CID 159322515
• PubChem CID: 159322515
• Molecular Formula: C123H321BClN33O10
• Molecular Weight: 2648.49 g/mol
• Exact Mass: 2646.66
• IUPAC Name: —
• SMILES: C.CC(C)(C)OC(=O)NC1CCNCC1.CC(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(-c3cccc(C(=O)N4CCC(N)CC4)c3)nc12.CC(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(-c3cccc(C(=O)O)c3)nc12.CC(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(Cl)nc12.CC1CCN(C(=O)c2cccc(-c3nc(NCc4ccccc4-n4cccn4)n4ncc(C(C)C)c4n3)c2)CC1.COC(=O)c1cccc(B(O)O)c1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H]
• InChI: InChI=1S/C31H34N8O.C30H33N9O.C25H23N7O2.C18H18ClN7.C10H20N2O2.C8H9BO4.CH4.90H2/c1-21(2)26-20-34-39-29(26)35-28(23-9-6-10-24(18-23)30(40)37-16-12-22(3)13-17-37)36-31(39)32-19-25-8-4-5-11-27(25)38-15-7-14-33-38;1-20(2)25-19-34-39-28(25)35-27(21-8-5-9-22(17-21)29(40)37-15-11-24(31)12-16-37)36-30(39)32-18-23-7-3-4-10-26(23)38-14-6-13-33-38;1-16(2)20-15-28-32-23(20)29-22(17-8-5-9-18(13-17)24(33)34)30-25(32)26-14-19-7-3-4-10-21(19)31-12-6-11-27-31;1-12(2)14-11-22-26-16(14)23-17(19)24-18(26)20-10-13-6-3-4-7-15(13)25-9-5-8-21-25;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;1-13-8(10)6-3-2-4-7(5-6)9(11)12;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-11,14-15,18,20-22H,12-13,16-17,19H2,1-3H3,(H,32,35,36);3-10,13-14,17,19-20,24H,11-12,15-16,18,31H2,1-2H3,(H,32,35,36);3-13,15-16H,14H2,1-2H3,(H,33,34)(H,26,29,30);3-9,11-12H,10H2,1-2H3,(H,20,23,24);8,11H,4-7H2,1-3H3,(H,12,13);2-5,11-12H,1H3;1H4;90*1H/i;;;;;;;88*1+1D;2*1+1
• InChIKey: LDYGIWRSORNYNV-DUXWPMTESA-N
• XLogP: 41.16
• TPSA: 512.78 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 39
• Rotatable Bonds: 29
• Heavy Atoms: 168
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2648.49
LogP ≤ 5	41.16
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	39

Frequently Asked Questions

What is the IUPAC name of CID 159322515?

The IUPAC name of CID 159322515 (CID 159322515) is not available.

What is the SMILES notation for CID 159322515?

The canonical SMILES for CID 159322515 is C.CC(C)(C)OC(=O)NC1CCNCC1.CC(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(-c3cccc(C(=O)N4CCC(N)CC4)c3)nc12.CC(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(-c3cccc(C(=O)O)c3)nc12.CC(C)c1cnn2c(NCc3ccccc3-n3cccn3)nc(Cl)nc12.CC1CCN(C(=O)c2cccc(-c3nc(NCc4ccccc4-n4cccn4)n4ncc(C(C)C)c4n3)c2)CC1.COC(=O)c1cccc(B(O)O)c1.[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[2H][2H].[H][2H].[H][2H].

What is the InChIKey of CID 159322515?

The InChIKey is LDYGIWRSORNYNV-DUXWPMTESA-N. The full InChI is InChI=1S/C31H34N8O.C30H33N9O.C25H23N7O2.C18H18ClN7.C10H20N2O2.C8H9BO4.CH4.90H2/c1-21(2)26-20-34-39-29(26)35-28(23-9-6-10-24(18-23)30(40)37-16-12-22(3)13-17-37)36-31(39)32-19-25-8-4-5-11-27(25)38-15-7-14-33-38;1-20(2)25-19-34-39-28(25)35-27(21-8-5-9-22(17-21)29(40)37-15-11-24(31)12-16-37)36-30(39)32-18-23-7-3-4-10-26(23)38-14-6-13-33-38;1-16(2)20-15-28-32-23(20)29-22(17-8-5-9-18(13-17)24(33)34)30-25(32)26-14-19-7-3-4-10-21(19)31-12-6-11-27-31;1-12(2)14-11-22-26-16(14)23-17(19)24-18(26)20-10-13-6-3-4-7-15(13)25-9-5-8-21-25;1-10(2,3)14-9(13)12-8-4-6-11-7-5-8;1-13-8(10)6-3-2-4-7(5-6)9(11)12;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/h4-11,14-15,18,20-22H,12-13,16-17,19H2,1-3H3,(H,32,35,36);3-10,13-14,17,19-20,24H,11-12,15-16,18,31H2,1-2H3,(H,32,35,36);3-13,15-16H,14H2,1-2H3,(H,33,34)(H,26,29,30);3-9,11-12H,10H2,1-2H3,(H,20,23,24);8,11H,4-7H2,1-3H3,(H,12,13);2-5,11-12H,1H3;1H4;90*1H/i;;;;;;;88*1+1D;2*1+1.

What are the key properties of CID 159322515?

CID 159322515 has a molecular weight of 2648.49 g/mol, XLogP of 41.16, 29 rotatable bonds, 10 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159322515 is sourced from PubChem (CID 159322515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).