CID 160808036

C187H180B3N16O18S4Y — CID 160808036

IUPAC—
SMILESC.C.C.C.C#C.CCOC(=O)c1ccccc1Cc1ccc2[nH]ccc2c1.CCOC(=O)c1ccccc1Cc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1.CNCc1ccccc1Cc1ccc2[nH]c(C#N)cc2c1.CNCc1ccccc1Cc1ccc2[nH]c(C(N)=O)cc2c1.COCc1ccccc1Cc1ccc2c(c1)cc(C#N)n2S(=O)(=O)c1ccccc1.COCc1ccccc1Cc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1.N#Cc1cc2cc(Cc3ccccc3C=O)ccc2[nH]1.N#Cc1cc2cc(Cc3ccccc3CO)ccc2[nH]1.O=S(=O)(c1ccccc1)n1ccc2cc(Cc3ccccc3CO)ccc21.[2H][2H].[B].[B][B].[Y]
InChIInChI=1S/C24H20N2O3S.C24H21NO4S.C23H21NO3S.C22H19NO3S.C18H19N3O.C18H17N3.C18H17NO2.C17H14N2O.C17H12N2O.C2H2.4CH4.B2.B.Y.H2/c1-29-17-20-8-6-5-7-19(20)13-18-11-12-24-21(14-18)15-22(16-25)26(24)30(27,28)23-9-3-2-4-10-23;1-2-29-24(26)22-11-7-6-8-19(22)16-18-12-13-23-20(17-18)14-15-25(23)30(27,28)21-9-4-3-5-10-21;1-27-17-21-8-6-5-7-19(21)15-18-11-12-23-20(16-18)13-14-24(23)28(25,26)22-9-3-2-4-10-22;24-16-20-7-5-4-6-18(20)14-17-10-11-22-19(15-17)12-13-23(22)27(25,26)21-8-2-1-3-9-21;1-20-11-14-5-3-2-4-13(14)8-12-6-7-16-15(9-12)10-17(21-16)18(19)22;1-20-12-15-5-3-2-4-14(15)8-13-6-7-18-16(9-13)10-17(11-19)21-18;1-2-21-18(20)16-6-4-3-5-14(16)11-13-7-8-17-15(12-13)9-10-19-17;2*18-10-16-9-15-8-12(5-6-17(15)19-16)7-13-3-1-2-4-14(13)11-20;1-2;;;;;1-2;;;/h2-12,14-15H,13,17H2,1H3;3-15,17H,2,16H2,1H3;2-14,16H,15,17H2,1H3;1-13,15,24H,14,16H2;2-7,9-10,20-21H,8,11H2,1H3,(H2,19,22);2-7,9-10,20-21H,8,12H2,1H3;3-10,12,19H,2,11H2,1H3;1-6,8-9,19-20H,7,11H2;1-6,8-9,11,19H,7H2;1-2H;4*1H4;;;;1H/i;;;;;;;;;;;;;;;;;1+1D
InChIKeyZSBIDCJLMMETIF-SNLKICFDSA-N
MW3191.21 g/mol
LogP36.03
Rot. Bonds42

About CID 160808036

CID 160808036 (PubChem CID 160808036) has the molecular formula C187H180B3N16O18S4Y and a molecular weight of 3191.21 g/mol.

Molecular Properties

Compound NameCID 160808036
PubChem CID160808036
Molecular FormulaC187H180B3N16O18S4Y
Molecular Weight3191.21 g/mol
Exact Mass3189.20
IUPAC Name—
SMILESC.C.C.C.C#C.CCOC(=O)c1ccccc1Cc1ccc2[nH]ccc2c1.CCOC(=O)c1ccccc1Cc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1.CNCc1ccccc1Cc1ccc2[nH]c(C#N)cc2c1.CNCc1ccccc1Cc1ccc2[nH]c(C(N)=O)cc2c1.COCc1ccccc1Cc1ccc2c(c1)cc(C#N)n2S(=O)(=O)c1ccccc1.COCc1ccccc1Cc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1.N#Cc1cc2cc(Cc3ccccc3C=O)ccc2[nH]1.N#Cc1cc2cc(Cc3ccccc3CO)ccc2[nH]1.O=S(=O)(c1ccccc1)n1ccc2cc(Cc3ccccc3CO)ccc21.[2H][2H].[B].[B][B].[Y]
InChIInChI=1S/C24H20N2O3S.C24H21NO4S.C23H21NO3S.C22H19NO3S.C18H19N3O.C18H17N3.C18H17NO2.C17H14N2O.C17H12N2O.C2H2.4CH4.B2.B.Y.H2/c1-29-17-20-8-6-5-7-19(20)13-18-11-12-24-21(14-18)15-22(16-25)26(24)30(27,28)23-9-3-2-4-10-23;1-2-29-24(26)22-11-7-6-8-19(22)16-18-12-13-23-20(17-18)14-15-25(23)30(27,28)21-9-4-3-5-10-21;1-27-17-21-8-6-5-7-19(21)15-18-11-12-23-20(16-18)13-14-24(23)28(25,26)22-9-3-2-4-10-22;24-16-20-7-5-4-6-18(20)14-17-10-11-22-19(15-17)12-13-23(22)27(25,26)21-8-2-1-3-9-21;1-20-11-14-5-3-2-4-13(14)8-12-6-7-16-15(9-12)10-17(21-16)18(19)22;1-20-12-15-5-3-2-4-14(15)8-13-6-7-18-16(9-13)10-17(11-19)21-18;1-2-21-18(20)16-6-4-3-5-14(16)11-13-7-8-17-15(12-13)9-10-19-17;2*18-10-16-9-15-8-12(5-6-17(15)19-16)7-13-3-1-2-4-14(13)11-20;1-2;;;;;1-2;;;/h2-12,14-15H,13,17H2,1H3;3-15,17H,2,16H2,1H3;2-14,16H,15,17H2,1H3;1-13,15,24H,14,16H2;2-7,9-10,20-21H,8,11H2,1H3,(H2,19,22);2-7,9-10,20-21H,8,12H2,1H3;3-10,12,19H,2,11H2,1H3;1-6,8-9,19-20H,7,11H2;1-6,8-9,11,19H,7H2;1-2H;4*1H4;;;;1H/i;;;;;;;;;;;;;;;;;1+1D
InChIKeyZSBIDCJLMMETIF-SNLKICFDSA-N
XLogP36.03
TPSA526.13 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds42
Heavy Atoms229
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003191.21
LogP ≤ 536.03
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160808036?
The IUPAC name of CID 160808036 (CID 160808036) is not available.
What is the SMILES notation for CID 160808036?
The canonical SMILES for CID 160808036 is C.C.C.C.C#C.CCOC(=O)c1ccccc1Cc1ccc2[nH]ccc2c1.CCOC(=O)c1ccccc1Cc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1.CNCc1ccccc1Cc1ccc2[nH]c(C#N)cc2c1.CNCc1ccccc1Cc1ccc2[nH]c(C(N)=O)cc2c1.COCc1ccccc1Cc1ccc2c(c1)cc(C#N)n2S(=O)(=O)c1ccccc1.COCc1ccccc1Cc1ccc2c(ccn2S(=O)(=O)c2ccccc2)c1.N#Cc1cc2cc(Cc3ccccc3C=O)ccc2[nH]1.N#Cc1cc2cc(Cc3ccccc3CO)ccc2[nH]1.O=S(=O)(c1ccccc1)n1ccc2cc(Cc3ccccc3CO)ccc21.[2H][2H].[B].[B][B].[Y].
What is the InChIKey of CID 160808036?
The InChIKey is ZSBIDCJLMMETIF-SNLKICFDSA-N. The full InChI is InChI=1S/C24H20N2O3S.C24H21NO4S.C23H21NO3S.C22H19NO3S.C18H19N3O.C18H17N3.C18H17NO2.C17H14N2O.C17H12N2O.C2H2.4CH4.B2.B.Y.H2/c1-29-17-20-8-6-5-7-19(20)13-18-11-12-24-21(14-18)15-22(16-25)26(24)30(27,28)23-9-3-2-4-10-23;1-2-29-24(26)22-11-7-6-8-19(22)16-18-12-13-23-20(17-18)14-15-25(23)30(27,28)21-9-4-3-5-10-21;1-27-17-21-8-6-5-7-19(21)15-18-11-12-23-20(16-18)13-14-24(23)28(25,26)22-9-3-2-4-10-22;24-16-20-7-5-4-6-18(20)14-17-10-11-22-19(15-17)12-13-23(22)27(25,26)21-8-2-1-3-9-21;1-20-11-14-5-3-2-4-13(14)8-12-6-7-16-15(9-12)10-17(21-16)18(19)22;1-20-12-15-5-3-2-4-14(15)8-13-6-7-18-16(9-13)10-17(11-19)21-18;1-2-21-18(20)16-6-4-3-5-14(16)11-13-7-8-17-15(12-13)9-10-19-17;2*18-10-16-9-15-8-12(5-6-17(15)19-16)7-13-3-1-2-4-14(13)11-20;1-2;;;;;1-2;;;/h2-12,14-15H,13,17H2,1H3;3-15,17H,2,16H2,1H3;2-14,16H,15,17H2,1H3;1-13,15,24H,14,16H2;2-7,9-10,20-21H,8,11H2,1H3,(H2,19,22);2-7,9-10,20-21H,8,12H2,1H3;3-10,12,19H,2,11H2,1H3;1-6,8-9,19-20H,7,11H2;1-6,8-9,11,19H,7H2;1-2H;4*1H4;;;;1H/i;;;;;;;;;;;;;;;;;1+1D.
What are the key properties of CID 160808036?
CID 160808036 has a molecular weight of 3191.21 g/mol, XLogP of 36.03, 42 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160808036 is sourced from PubChem (CID 160808036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).