CID 172927904

C156H143BBr5Cl7F6N10O17P — CID 172927904

IUPAC—
SMILESC=C(C)c1cc(C)cc(Cl)c1.COC(=O)c1ccc(C2=NOC(C)(c3cc(C)cc(Cl)c3)C2)c2ccccc12.CPC.Cc1cc(Cl)cc(C2(C)CC(c3ccc(Br)c4ccccc34)=NO2)c1.Cc1cc(Cl)cc(C2(C)CC(c3ccc(C(=O)N4CC(=O)N(CCC(F)(F)F)C4)c4ccccc34)=NO2)c1.Cc1cc(Cl)cc(C2(C)CC(c3ccc(C(=O)O)c4ccccc34)=NO2)c1.Cl.Cl.NO.O/N=C/c1ccc(Br)c2ccccc12.O=C(O)c1ccc(Br)c2ccccc12.O=C1CNCN1CCC(F)(F)F.O=Cc1ccc(Br)c2ccccc12.OCc1ccc(Br)c2ccccc12.[B]
InChIInChI=1S/C28H25ClF3N3O3.C23H20ClNO3.C22H18ClNO3.C21H17BrClNO.C11H8BrNO.C11H7BrO2.C11H9BrO.C11H7BrO.C10H11Cl.C6H9F3N2O.C2H7P.B.2ClH.H3NO/c1-17-11-18(13-19(29)12-17)27(2)14-24(33-38-27)22-7-8-23(21-6-4-3-5-20(21)22)26(37)35-15-25(36)34(16-35)10-9-28(30,31)32;1-14-10-15(12-16(24)11-14)23(2)13-21(25-28-23)19-8-9-20(22(26)27-3)18-7-5-4-6-17(18)19;1-13-9-14(11-15(23)10-13)22(2)12-20(24-27-22)18-7-8-19(21(25)26)17-6-4-3-5-16(17)18;1-13-9-14(11-15(23)10-13)21(2)12-20(24-25-21)18-7-8-19(22)17-6-4-3-5-16(17)18;12-11-6-5-8(7-13-14)9-3-1-2-4-10(9)11;12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10;2*12-11-6-5-8(7-13)9-3-1-2-4-10(9)11;1-7(2)9-4-8(3)5-10(11)6-9;7-6(8,9)1-2-11-4-10-3-5(11)12;1-3-2;;;;1-2/h3-8,11-13H,9-10,14-16H2,1-2H3;4-12H,13H2,1-3H3;3-11H,12H2,1-2H3,(H,25,26);3-11H,12H2,1-2H3;1-7,14H;1-6H,(H,13,14);1-6,13H,7H2;1-7H;4-6H,1H2,2-3H3;10H,1-4H2;3H,1-2H3;;2*1H;2H,1H2/b;;;;13-7+;;;;;;;;;;
InChIKeyGBRLRJYRAKRHGA-FFUTWORXSA-N
MW3233.38 g/mol
LogP41.76
Rot. Bonds20

About CID 172927904

CID 172927904 (PubChem CID 172927904) has the molecular formula C156H143BBr5Cl7F6N10O17P and a molecular weight of 3233.38 g/mol.

Molecular Properties

Compound NameCID 172927904
PubChem CID172927904
Molecular FormulaC156H143BBr5Cl7F6N10O17P
Molecular Weight3233.38 g/mol
Exact Mass3223.41
IUPAC Name—
SMILESC=C(C)c1cc(C)cc(Cl)c1.COC(=O)c1ccc(C2=NOC(C)(c3cc(C)cc(Cl)c3)C2)c2ccccc12.CPC.Cc1cc(Cl)cc(C2(C)CC(c3ccc(Br)c4ccccc34)=NO2)c1.Cc1cc(Cl)cc(C2(C)CC(c3ccc(C(=O)N4CC(=O)N(CCC(F)(F)F)C4)c4ccccc34)=NO2)c1.Cc1cc(Cl)cc(C2(C)CC(c3ccc(C(=O)O)c4ccccc34)=NO2)c1.Cl.Cl.NO.O/N=C/c1ccc(Br)c2ccccc12.O=C(O)c1ccc(Br)c2ccccc12.O=C1CNCN1CCC(F)(F)F.O=Cc1ccc(Br)c2ccccc12.OCc1ccc(Br)c2ccccc12.[B]
InChIInChI=1S/C28H25ClF3N3O3.C23H20ClNO3.C22H18ClNO3.C21H17BrClNO.C11H8BrNO.C11H7BrO2.C11H9BrO.C11H7BrO.C10H11Cl.C6H9F3N2O.C2H7P.B.2ClH.H3NO/c1-17-11-18(13-19(29)12-17)27(2)14-24(33-38-27)22-7-8-23(21-6-4-3-5-20(21)22)26(37)35-15-25(36)34(16-35)10-9-28(30,31)32;1-14-10-15(12-16(24)11-14)23(2)13-21(25-28-23)19-8-9-20(22(26)27-3)18-7-5-4-6-17(18)19;1-13-9-14(11-15(23)10-13)22(2)12-20(24-27-22)18-7-8-19(21(25)26)17-6-4-3-5-16(17)18;1-13-9-14(11-15(23)10-13)21(2)12-20(24-25-21)18-7-8-19(22)17-6-4-3-5-16(17)18;12-11-6-5-8(7-13-14)9-3-1-2-4-10(9)11;12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10;2*12-11-6-5-8(7-13)9-3-1-2-4-10(9)11;1-7(2)9-4-8(3)5-10(11)6-9;7-6(8,9)1-2-11-4-10-3-5(11)12;1-3-2;;;;1-2/h3-8,11-13H,9-10,14-16H2,1-2H3;4-12H,13H2,1-3H3;3-11H,12H2,1-2H3,(H,25,26);3-11H,12H2,1-2H3;1-7,14H;1-6H,(H,13,14);1-6,13H,7H2;1-7H;4-6H,1H2,2-3H3;10H,1-4H2;3H,1-2H3;;2*1H;2H,1H2/b;;;;13-7+;;;;;;;;;;
InChIKeyGBRLRJYRAKRHGA-FFUTWORXSA-N
XLogP41.76
TPSA376.36 Ų
H-Bond Donors7
H-Bond Acceptors22
Rotatable Bonds20
Heavy Atoms203
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003233.38
LogP ≤ 541.76
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 172927904?
The IUPAC name of CID 172927904 (CID 172927904) is not available.
What is the SMILES notation for CID 172927904?
The canonical SMILES for CID 172927904 is C=C(C)c1cc(C)cc(Cl)c1.COC(=O)c1ccc(C2=NOC(C)(c3cc(C)cc(Cl)c3)C2)c2ccccc12.CPC.Cc1cc(Cl)cc(C2(C)CC(c3ccc(Br)c4ccccc34)=NO2)c1.Cc1cc(Cl)cc(C2(C)CC(c3ccc(C(=O)N4CC(=O)N(CCC(F)(F)F)C4)c4ccccc34)=NO2)c1.Cc1cc(Cl)cc(C2(C)CC(c3ccc(C(=O)O)c4ccccc34)=NO2)c1.Cl.Cl.NO.O/N=C/c1ccc(Br)c2ccccc12.O=C(O)c1ccc(Br)c2ccccc12.O=C1CNCN1CCC(F)(F)F.O=Cc1ccc(Br)c2ccccc12.OCc1ccc(Br)c2ccccc12.[B].
What is the InChIKey of CID 172927904?
The InChIKey is GBRLRJYRAKRHGA-FFUTWORXSA-N. The full InChI is InChI=1S/C28H25ClF3N3O3.C23H20ClNO3.C22H18ClNO3.C21H17BrClNO.C11H8BrNO.C11H7BrO2.C11H9BrO.C11H7BrO.C10H11Cl.C6H9F3N2O.C2H7P.B.2ClH.H3NO/c1-17-11-18(13-19(29)12-17)27(2)14-24(33-38-27)22-7-8-23(21-6-4-3-5-20(21)22)26(37)35-15-25(36)34(16-35)10-9-28(30,31)32;1-14-10-15(12-16(24)11-14)23(2)13-21(25-28-23)19-8-9-20(22(26)27-3)18-7-5-4-6-17(18)19;1-13-9-14(11-15(23)10-13)22(2)12-20(24-27-22)18-7-8-19(21(25)26)17-6-4-3-5-16(17)18;1-13-9-14(11-15(23)10-13)21(2)12-20(24-25-21)18-7-8-19(22)17-6-4-3-5-16(17)18;12-11-6-5-8(7-13-14)9-3-1-2-4-10(9)11;12-10-6-5-9(11(13)14)7-3-1-2-4-8(7)10;2*12-11-6-5-8(7-13)9-3-1-2-4-10(9)11;1-7(2)9-4-8(3)5-10(11)6-9;7-6(8,9)1-2-11-4-10-3-5(11)12;1-3-2;;;;1-2/h3-8,11-13H,9-10,14-16H2,1-2H3;4-12H,13H2,1-3H3;3-11H,12H2,1-2H3,(H,25,26);3-11H,12H2,1-2H3;1-7,14H;1-6H,(H,13,14);1-6,13H,7H2;1-7H;4-6H,1H2,2-3H3;10H,1-4H2;3H,1-2H3;;2*1H;2H,1H2/b;;;;13-7+;;;;;;;;;;.
What are the key properties of CID 172927904?
CID 172927904 has a molecular weight of 3233.38 g/mol, XLogP of 41.76, 20 rotatable bonds, 7 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for CID 172927904 is sourced from PubChem (CID 172927904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).