CID 162023916

C223H207B2Br4FI3LiN33O17S3 — CID 162023916

IUPAC—
SMILESC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC.CC(C)[N-]C(C)C.CC1(C)O[B]OC1(C)C.CCCC[N+](CCCC)(CCCC)CCCC.CCN(CC)CC.CN(C)C=O.Cc1ccc(S(=O)(=O)n2cc(B(O)O)c3c(N4CCOCC4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(N4CCOCC4)ccnc32)cc1.Cn1cc(Br)nc1C#N.Cn1cc(Br)nc1C#N.Cn1cc(Br)nc1C=O.Cn1cnc(Br)c1.II.N.O.[C-]#[N+]c1nc(-c2c[nH]c3nccc(N4CCOCC4)c23)cn1C.[C-]#[N+]c1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nccc(N4CCOCC4)c23)cn1C.[F-].[Li+]
InChIInChI=1S/C23H22N6O3S.C19H4.C18H20BN3O5S.C18H18IN3O3S.C18H2.2C17H4.C16H16N6O.C16H36N.C16H6.C6H12BO2.C6H14N.C6H15N.2C5H4BrN3.C5H5BrN2O.C5H4.C4H5BrN2.C3H7NO.FH.I2.Li.H3N.H2O/c1-16-4-6-17(7-5-16)33(30,31)29-14-18(19-15-27(3)23(24-2)26-19)21-20(8-9-25-22(21)29)28-10-12-32-13-11-28;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-13-2-4-14(5-3-13)28(25,26)22-12-15(19(23)24)17-16(6-7-20-18(17)22)21-8-10-27-11-9-21;1-13-2-4-14(5-3-13)26(23,24)22-12-15(19)17-16(6-7-20-18(17)22)21-8-10-25-11-9-21;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;2*1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-17-16-20-12(10-21(16)2)11-9-19-15-14(11)13(3-4-18-15)22-5-7-23-8-6-22;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-5(2)6(3,4)9-7-8-5;1-5(2)7-6(3)4;1-4-7(5-2)6-3;2*1-9-3-4(6)8-5(9)2-7;1-8-2-4(6)7-5(8)3-9;1-3-5-4-2;1-7-2-4(5)6-3-7;1-4(2)3-5;;1-2;;;/h4-9,14-15H,10-13H2,1,3H3;1H,2H3;2-7,12,23-24H,8-11H2,1H3;2-7,12H,8-11H2,1H3;1-2H;2*1H,2H3;3-4,9-10H,5-8H2,2H3,(H,18,19);5-16H2,1-4H3;1-2H3;1-4H3;5-6H,1-4H3;4-6H2,1-3H3;2*3H,1H3;2-3H,1H3;1H,2H3;2-3H,1H3;3H,1-2H3;1H;;;1H3;1H2/q;;;;;;;;+1;;;-1;;;;;;;;;;+1;;/p-1
InChIKeyJAQKLBKWOOZUBS-UHFFFAOYSA-M
MW4465.41 g/mol
LogP21.56
Rot. Bonds32

About CID 162023916

CID 162023916 (PubChem CID 162023916) has the molecular formula C223H207B2Br4FI3LiN33O17S3 and a molecular weight of 4465.41 g/mol.

Molecular Properties

Compound NameCID 162023916
PubChem CID162023916
Molecular FormulaC223H207B2Br4FI3LiN33O17S3
Molecular Weight4465.41 g/mol
Exact Mass4458.97
IUPAC Name—
SMILESC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC.CC(C)[N-]C(C)C.CC1(C)O[B]OC1(C)C.CCCC[N+](CCCC)(CCCC)CCCC.CCN(CC)CC.CN(C)C=O.Cc1ccc(S(=O)(=O)n2cc(B(O)O)c3c(N4CCOCC4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(N4CCOCC4)ccnc32)cc1.Cn1cc(Br)nc1C#N.Cn1cc(Br)nc1C#N.Cn1cc(Br)nc1C=O.Cn1cnc(Br)c1.II.N.O.[C-]#[N+]c1nc(-c2c[nH]c3nccc(N4CCOCC4)c23)cn1C.[C-]#[N+]c1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nccc(N4CCOCC4)c23)cn1C.[F-].[Li+]
InChIInChI=1S/C23H22N6O3S.C19H4.C18H20BN3O5S.C18H18IN3O3S.C18H2.2C17H4.C16H16N6O.C16H36N.C16H6.C6H12BO2.C6H14N.C6H15N.2C5H4BrN3.C5H5BrN2O.C5H4.C4H5BrN2.C3H7NO.FH.I2.Li.H3N.H2O/c1-16-4-6-17(7-5-16)33(30,31)29-14-18(19-15-27(3)23(24-2)26-19)21-20(8-9-25-22(21)29)28-10-12-32-13-11-28;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-13-2-4-14(5-3-13)28(25,26)22-12-15(19(23)24)17-16(6-7-20-18(17)22)21-8-10-27-11-9-21;1-13-2-4-14(5-3-13)26(23,24)22-12-15(19)17-16(6-7-20-18(17)22)21-8-10-25-11-9-21;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;2*1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-17-16-20-12(10-21(16)2)11-9-19-15-14(11)13(3-4-18-15)22-5-7-23-8-6-22;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-5(2)6(3,4)9-7-8-5;1-5(2)7-6(3)4;1-4-7(5-2)6-3;2*1-9-3-4(6)8-5(9)2-7;1-8-2-4(6)7-5(8)3-9;1-3-5-4-2;1-7-2-4(5)6-3-7;1-4(2)3-5;;1-2;;;/h4-9,14-15H,10-13H2,1,3H3;1H,2H3;2-7,12,23-24H,8-11H2,1H3;2-7,12H,8-11H2,1H3;1-2H;2*1H,2H3;3-4,9-10H,5-8H2,2H3,(H,18,19);5-16H2,1-4H3;1-2H3;1-4H3;5-6H,1-4H3;4-6H2,1-3H3;2*3H,1H3;2-3H,1H3;1H,2H3;2-3H,1H3;3H,1-2H3;1H;;;1H3;1H2/q;;;;;;;;+1;;;-1;;;;;;;;;;+1;;/p-1
InChIKeyJAQKLBKWOOZUBS-UHFFFAOYSA-M
XLogP21.56
TPSA577.80 Ų
H-Bond Donors4
H-Bond Acceptors43
Rotatable Bonds32
Heavy Atoms287
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004465.41
LogP ≤ 521.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1043

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Frequently Asked Questions

What is the IUPAC name of CID 162023916?
The IUPAC name of CID 162023916 (CID 162023916) is not available.
What is the SMILES notation for CID 162023916?
The canonical SMILES for CID 162023916 is C#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC.CC#CC#CC#CC#CC#CC#CC#CC.CC(C)[N-]C(C)C.CC1(C)O[B]OC1(C)C.CCCC[N+](CCCC)(CCCC)CCCC.CCN(CC)CC.CN(C)C=O.Cc1ccc(S(=O)(=O)n2cc(B(O)O)c3c(N4CCOCC4)ccnc32)cc1.Cc1ccc(S(=O)(=O)n2cc(I)c3c(N4CCOCC4)ccnc32)cc1.Cn1cc(Br)nc1C#N.Cn1cc(Br)nc1C#N.Cn1cc(Br)nc1C=O.Cn1cnc(Br)c1.II.N.O.[C-]#[N+]c1nc(-c2c[nH]c3nccc(N4CCOCC4)c23)cn1C.[C-]#[N+]c1nc(-c2cn(S(=O)(=O)c3ccc(C)cc3)c3nccc(N4CCOCC4)c23)cn1C.[F-].[Li+].
What is the InChIKey of CID 162023916?
The InChIKey is JAQKLBKWOOZUBS-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H22N6O3S.C19H4.C18H20BN3O5S.C18H18IN3O3S.C18H2.2C17H4.C16H16N6O.C16H36N.C16H6.C6H12BO2.C6H14N.C6H15N.2C5H4BrN3.C5H5BrN2O.C5H4.C4H5BrN2.C3H7NO.FH.I2.Li.H3N.H2O/c1-16-4-6-17(7-5-16)33(30,31)29-14-18(19-15-27(3)23(24-2)26-19)21-20(8-9-25-22(21)29)28-10-12-32-13-11-28;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-13-2-4-14(5-3-13)28(25,26)22-12-15(19(23)24)17-16(6-7-20-18(17)22)21-8-10-27-11-9-21;1-13-2-4-14(5-3-13)26(23,24)22-12-15(19)17-16(6-7-20-18(17)22)21-8-10-25-11-9-21;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;2*1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-17-16-20-12(10-21(16)2)11-9-19-15-14(11)13(3-4-18-15)22-5-7-23-8-6-22;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-5(2)6(3,4)9-7-8-5;1-5(2)7-6(3)4;1-4-7(5-2)6-3;2*1-9-3-4(6)8-5(9)2-7;1-8-2-4(6)7-5(8)3-9;1-3-5-4-2;1-7-2-4(5)6-3-7;1-4(2)3-5;;1-2;;;/h4-9,14-15H,10-13H2,1,3H3;1H,2H3;2-7,12,23-24H,8-11H2,1H3;2-7,12H,8-11H2,1H3;1-2H;2*1H,2H3;3-4,9-10H,5-8H2,2H3,(H,18,19);5-16H2,1-4H3;1-2H3;1-4H3;5-6H,1-4H3;4-6H2,1-3H3;2*3H,1H3;2-3H,1H3;1H,2H3;2-3H,1H3;3H,1-2H3;1H;;;1H3;1H2/q;;;;;;;;+1;;;-1;;;;;;;;;;+1;;/p-1.
What are the key properties of CID 162023916?
CID 162023916 has a molecular weight of 4465.41 g/mol, XLogP of 21.56, 32 rotatable bonds, 4 hydrogen bond donors, and 43 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162023916 is sourced from PubChem (CID 162023916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).