CID 160507758

C124H164ArB4Br2Cl3N14O21 — CID 160507758

IUPAC—
SMILESC.C.C.C.C.CB(O)NC(CO)Cc1ccccc1.CB(O)N[C@H](COc1cnc(Cl)c(-c2ccc3c(c2)c(C)nn3C(=O)OC(C)(C)C)c1)Cc1ccccc1.CC(C)(C)OC(=O)N[C@H](COc1cnc(Cl)c(Br)c1)Cc1ccccc1.Cc1nn(C(=O)OC(C)(C)C)c2ccc(-c3cc(OC[C@H](Cc4ccccc4)NC(=O)OC(C)(C)C)cnc3-c3ccccc3)cc12.Cc1nn(C(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.O[B]O.Oc1cnc(Cl)c(Br)c1.[Ar]
InChIInChI=1S/C38H42N4O5.C28H32BClN4O4.C19H27BN2O4.C19H22BrClN2O3.C10H16BNO2.C5H3BrClNO.5CH4.Ar.BH2O2/c1-25-31-21-28(18-19-33(31)42(41-25)36(44)47-38(5,6)7)32-22-30(23-39-34(32)27-16-12-9-13-17-27)45-24-29(20-26-14-10-8-11-15-26)40-35(43)46-37(2,3)4;1-18-23-14-20(11-12-25(23)34(33-18)27(35)38-28(2,3)4)24-15-22(16-31-26(24)30)37-17-21(32-29(5)36)13-19-9-7-6-8-10-19;1-12-14-11-13(20-25-18(5,6)19(7,8)26-20)9-10-15(14)22(21-12)16(23)24-17(2,3)4;1-19(2,3)26-18(24)23-14(9-13-7-5-4-6-8-13)12-25-15-10-16(20)17(21)22-11-15;1-11(14)12-10(8-13)7-9-5-3-2-4-6-9;6-4-1-3(9)2-8-5(4)7;;;;;;;2-1-3/h8-19,21-23,29H,20,24H2,1-7H3,(H,40,43);6-12,14-16,21,32,36H,13,17H2,1-5H3;9-11H,1-8H3;4-8,10-11,14H,9,12H2,1-3H3,(H,23,24);2-6,10,12-14H,7-8H2,1H3;1-2,9H;5*1H4;;2-3H/t29-;21-;;14-;;;;;;;;;/m00.0........./s1
InChIKeySBIJOSOKPPKLJE-VWTKUNNCSA-N
MW2536.12 g/mol
LogP26.52
Rot. Bonds28

About CID 160507758

CID 160507758 (PubChem CID 160507758) has the molecular formula C124H164ArB4Br2Cl3N14O21 and a molecular weight of 2536.12 g/mol.

Molecular Properties

Compound NameCID 160507758
PubChem CID160507758
Molecular FormulaC124H164ArB4Br2Cl3N14O21
Molecular Weight2536.12 g/mol
Exact Mass2531.96
IUPAC Name—
SMILESC.C.C.C.C.CB(O)NC(CO)Cc1ccccc1.CB(O)N[C@H](COc1cnc(Cl)c(-c2ccc3c(c2)c(C)nn3C(=O)OC(C)(C)C)c1)Cc1ccccc1.CC(C)(C)OC(=O)N[C@H](COc1cnc(Cl)c(Br)c1)Cc1ccccc1.Cc1nn(C(=O)OC(C)(C)C)c2ccc(-c3cc(OC[C@H](Cc4ccccc4)NC(=O)OC(C)(C)C)cnc3-c3ccccc3)cc12.Cc1nn(C(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.O[B]O.Oc1cnc(Cl)c(Br)c1.[Ar]
InChIInChI=1S/C38H42N4O5.C28H32BClN4O4.C19H27BN2O4.C19H22BrClN2O3.C10H16BNO2.C5H3BrClNO.5CH4.Ar.BH2O2/c1-25-31-21-28(18-19-33(31)42(41-25)36(44)47-38(5,6)7)32-22-30(23-39-34(32)27-16-12-9-13-17-27)45-24-29(20-26-14-10-8-11-15-26)40-35(43)46-37(2,3)4;1-18-23-14-20(11-12-25(23)34(33-18)27(35)38-28(2,3)4)24-15-22(16-31-26(24)30)37-17-21(32-29(5)36)13-19-9-7-6-8-10-19;1-12-14-11-13(20-25-18(5,6)19(7,8)26-20)9-10-15(14)22(21-12)16(23)24-17(2,3)4;1-19(2,3)26-18(24)23-14(9-13-7-5-4-6-8-13)12-25-15-10-16(20)17(21)22-11-15;1-11(14)12-10(8-13)7-9-5-3-2-4-6-9;6-4-1-3(9)2-8-5(4)7;;;;;;;2-1-3/h8-19,21-23,29H,20,24H2,1-7H3,(H,40,43);6-12,14-16,21,32,36H,13,17H2,1-5H3;9-11H,1-8H3;4-8,10-11,14H,9,12H2,1-3H3,(H,23,24);2-6,10,12-14H,7-8H2,1H3;1-2,9H;5*1H4;;2-3H/t29-;21-;;14-;;;;;;;;;/m00.0........./s1
InChIKeySBIJOSOKPPKLJE-VWTKUNNCSA-N
XLogP26.52
TPSA452.17 Ų
H-Bond Donors10
H-Bond Acceptors33
Rotatable Bonds28
Heavy Atoms169
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002536.12
LogP ≤ 526.52
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160507758?
The IUPAC name of CID 160507758 (CID 160507758) is not available.
What is the SMILES notation for CID 160507758?
The canonical SMILES for CID 160507758 is C.C.C.C.C.CB(O)NC(CO)Cc1ccccc1.CB(O)N[C@H](COc1cnc(Cl)c(-c2ccc3c(c2)c(C)nn3C(=O)OC(C)(C)C)c1)Cc1ccccc1.CC(C)(C)OC(=O)N[C@H](COc1cnc(Cl)c(Br)c1)Cc1ccccc1.Cc1nn(C(=O)OC(C)(C)C)c2ccc(-c3cc(OC[C@H](Cc4ccccc4)NC(=O)OC(C)(C)C)cnc3-c3ccccc3)cc12.Cc1nn(C(=O)OC(C)(C)C)c2ccc(B3OC(C)(C)C(C)(C)O3)cc12.O[B]O.Oc1cnc(Cl)c(Br)c1.[Ar].
What is the InChIKey of CID 160507758?
The InChIKey is SBIJOSOKPPKLJE-VWTKUNNCSA-N. The full InChI is InChI=1S/C38H42N4O5.C28H32BClN4O4.C19H27BN2O4.C19H22BrClN2O3.C10H16BNO2.C5H3BrClNO.5CH4.Ar.BH2O2/c1-25-31-21-28(18-19-33(31)42(41-25)36(44)47-38(5,6)7)32-22-30(23-39-34(32)27-16-12-9-13-17-27)45-24-29(20-26-14-10-8-11-15-26)40-35(43)46-37(2,3)4;1-18-23-14-20(11-12-25(23)34(33-18)27(35)38-28(2,3)4)24-15-22(16-31-26(24)30)37-17-21(32-29(5)36)13-19-9-7-6-8-10-19;1-12-14-11-13(20-25-18(5,6)19(7,8)26-20)9-10-15(14)22(21-12)16(23)24-17(2,3)4;1-19(2,3)26-18(24)23-14(9-13-7-5-4-6-8-13)12-25-15-10-16(20)17(21)22-11-15;1-11(14)12-10(8-13)7-9-5-3-2-4-6-9;6-4-1-3(9)2-8-5(4)7;;;;;;;2-1-3/h8-19,21-23,29H,20,24H2,1-7H3,(H,40,43);6-12,14-16,21,32,36H,13,17H2,1-5H3;9-11H,1-8H3;4-8,10-11,14H,9,12H2,1-3H3,(H,23,24);2-6,10,12-14H,7-8H2,1H3;1-2,9H;5*1H4;;2-3H/t29-;21-;;14-;;;;;;;;;/m00.0........./s1.
What are the key properties of CID 160507758?
CID 160507758 has a molecular weight of 2536.12 g/mol, XLogP of 26.52, 28 rotatable bonds, 10 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160507758 is sourced from PubChem (CID 160507758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).