CID 157053756

C195H269AlBCl5CsF9IK2LiN17O43S2Si5U — CID 157053756

IUPAC—
SMILESCC(C)(C)OC(=O)c1ccc(Cl)nc1Cl.CC(C)(C)OC(=O)n1ccc(=O)[nH]1.CC(C)(C)[Si](Cl)(c1ccccc1)c1ccccc1.CC(C)(CO)CO.CC(C)(CO)COc1ccn(C(=O)OC(C)(C)C)n1.CC(C)(COc1ccn(-c2ccc(C(=O)O)c(Cl)n2)n1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CC(C)(COc1ccn(-c2ccc(C(=O)OC(C)(C)C)c(Cl)n2)n1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CC(C)(COc1ccn(C(=O)OC(C)(C)C)n1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CC(C)(COc1ccn[nH]1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CI.COC(=O)C(C(=O)OC)C(F)(F)F.COC(=O)C(C)(C)C(=O)OC.COC(F)(F)C(C)C(F)(F)F.Cc1cn(C)cc1S(N)(=O)=O.O=CO[O-].O=S(=O)(O)O.[2H][B].[Al].[Cs+].[F-].[H-].[H-].[K+].[K+].[Li+].[U]
InChIInChI=1S/C34H42ClN3O4Si.C30H34ClN3O4Si.C29H40N2O4Si.C24H32N2O2Si.C16H19ClSi.C13H22N2O4.C10H11Cl2NO2.C8H12N2O3.C7H12O4.C6H7F3O4.C6H10N2O2S.C5H7F5O.C5H12O2.CH3I.CH2O3.Al.BH.Cs.FH.2K.Li.H2O4S.U.2H/c1-32(2,3)42-31(39)27-19-20-28(36-30(27)35)38-22-21-29(37-38)40-23-34(7,8)24-41-43(33(4,5)6,25-15-11-9-12-16-25)26-17-13-10-14-18-26;1-29(2,3)39(22-12-8-6-9-13-22,23-14-10-7-11-15-23)38-21-30(4,5)20-37-26-18-19-34(33-26)25-17-16-24(28(35)36)27(31)32-25;1-27(2,3)35-26(32)31-20-19-25(30-31)33-21-29(7,8)22-34-36(28(4,5)6,23-15-11-9-12-16-23)24-17-13-10-14-18-24;1-23(2,3)29(20-12-8-6-9-13-20,21-14-10-7-11-15-21)28-19-24(4,5)18-27-22-16-17-25-26-22;1-16(2,3)18(17,14-10-6-4-7-11-14)15-12-8-5-9-13-15;1-12(2,3)19-11(17)15-7-6-10(14-15)18-9-13(4,5)8-16;1-10(2,3)15-9(14)6-4-5-7(11)13-8(6)12;1-8(2,3)13-7(12)10-5-4-6(11)9-10;1-7(2,5(8)10-3)6(9)11-4;1-12-4(10)3(5(11)13-2)6(7,8)9;1-5-3-8(2)4-6(5)11(7,9)10;1-3(4(6,7)8)5(9,10)11-2;1-5(2,3-6)4-7;1-2;2-1-4-3;;;;;;;;1-5(2,3)4;;;/h9-22H,23-24H2,1-8H3;6-19H,20-21H2,1-5H3,(H,35,36);9-20H,21-22H2,1-8H3;6-17H,18-19H2,1-5H3,(H,25,26);4-13H,1-3H3;6-7,16H,8-9H2,1-5H3;4-5H,1-3H3;4-5H,1-3H3,(H,9,11);1-4H3;3H,1-2H3;3-4H,1-2H3,(H2,7,9,10);3H,1-2H3;6-7H,3-4H2,1-2H3;1H3;1,3H;;1H;;1H;;;;(H2,1,2,3,4);;;/q;;;;;;;;;;;;;;;;;+1;;3*+1;;;2*-1/p-2/i;;;;;;;;;;;;;;;;1D;;;;;;;;;
InChIKeyDNJDJTVZIDGPHF-BEVZQTSMSA-L
MW4713.96 g/mol
LogP18.97
Rot. Bonds53

About CID 157053756

CID 157053756 (PubChem CID 157053756) has the molecular formula C195H269AlBCl5CsF9IK2LiN17O43S2Si5U and a molecular weight of 4713.96 g/mol.

Molecular Properties

Compound NameCID 157053756
PubChem CID157053756
Molecular FormulaC195H269AlBCl5CsF9IK2LiN17O43S2Si5U
Molecular Weight4713.96 g/mol
Exact Mass4708.40
IUPAC Name—
SMILESCC(C)(C)OC(=O)c1ccc(Cl)nc1Cl.CC(C)(C)OC(=O)n1ccc(=O)[nH]1.CC(C)(C)[Si](Cl)(c1ccccc1)c1ccccc1.CC(C)(CO)CO.CC(C)(CO)COc1ccn(C(=O)OC(C)(C)C)n1.CC(C)(COc1ccn(-c2ccc(C(=O)O)c(Cl)n2)n1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CC(C)(COc1ccn(-c2ccc(C(=O)OC(C)(C)C)c(Cl)n2)n1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CC(C)(COc1ccn(C(=O)OC(C)(C)C)n1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CC(C)(COc1ccn[nH]1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CI.COC(=O)C(C(=O)OC)C(F)(F)F.COC(=O)C(C)(C)C(=O)OC.COC(F)(F)C(C)C(F)(F)F.Cc1cn(C)cc1S(N)(=O)=O.O=CO[O-].O=S(=O)(O)O.[2H][B].[Al].[Cs+].[F-].[H-].[H-].[K+].[K+].[Li+].[U]
InChIInChI=1S/C34H42ClN3O4Si.C30H34ClN3O4Si.C29H40N2O4Si.C24H32N2O2Si.C16H19ClSi.C13H22N2O4.C10H11Cl2NO2.C8H12N2O3.C7H12O4.C6H7F3O4.C6H10N2O2S.C5H7F5O.C5H12O2.CH3I.CH2O3.Al.BH.Cs.FH.2K.Li.H2O4S.U.2H/c1-32(2,3)42-31(39)27-19-20-28(36-30(27)35)38-22-21-29(37-38)40-23-34(7,8)24-41-43(33(4,5)6,25-15-11-9-12-16-25)26-17-13-10-14-18-26;1-29(2,3)39(22-12-8-6-9-13-22,23-14-10-7-11-15-23)38-21-30(4,5)20-37-26-18-19-34(33-26)25-17-16-24(28(35)36)27(31)32-25;1-27(2,3)35-26(32)31-20-19-25(30-31)33-21-29(7,8)22-34-36(28(4,5)6,23-15-11-9-12-16-23)24-17-13-10-14-18-24;1-23(2,3)29(20-12-8-6-9-13-20,21-14-10-7-11-15-21)28-19-24(4,5)18-27-22-16-17-25-26-22;1-16(2,3)18(17,14-10-6-4-7-11-14)15-12-8-5-9-13-15;1-12(2,3)19-11(17)15-7-6-10(14-15)18-9-13(4,5)8-16;1-10(2,3)15-9(14)6-4-5-7(11)13-8(6)12;1-8(2,3)13-7(12)10-5-4-6(11)9-10;1-7(2,5(8)10-3)6(9)11-4;1-12-4(10)3(5(11)13-2)6(7,8)9;1-5-3-8(2)4-6(5)11(7,9)10;1-3(4(6,7)8)5(9,10)11-2;1-5(2,3-6)4-7;1-2;2-1-4-3;;;;;;;;1-5(2,3)4;;;/h9-22H,23-24H2,1-8H3;6-19H,20-21H2,1-5H3,(H,35,36);9-20H,21-22H2,1-8H3;6-17H,18-19H2,1-5H3,(H,25,26);4-13H,1-3H3;6-7,16H,8-9H2,1-5H3;4-5H,1-3H3;4-5H,1-3H3,(H,9,11);1-4H3;3H,1-2H3;3-4H,1-2H3,(H2,7,9,10);3H,1-2H3;6-7H,3-4H2,1-2H3;1H3;1,3H;;1H;;1H;;;;(H2,1,2,3,4);;;/q;;;;;;;;;;;;;;;;;+1;;3*+1;;;2*-1/p-2/i;;;;;;;;;;;;;;;;1D;;;;;;;;;
InChIKeyDNJDJTVZIDGPHF-BEVZQTSMSA-L
XLogP18.97
TPSA792.46 Ų
H-Bond Donors9
H-Bond Acceptors54
Rotatable Bonds53
Heavy Atoms284
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004713.96
LogP ≤ 518.97
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1054

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Frequently Asked Questions

What is the IUPAC name of CID 157053756?
The IUPAC name of CID 157053756 (CID 157053756) is not available.
What is the SMILES notation for CID 157053756?
The canonical SMILES for CID 157053756 is CC(C)(C)OC(=O)c1ccc(Cl)nc1Cl.CC(C)(C)OC(=O)n1ccc(=O)[nH]1.CC(C)(C)[Si](Cl)(c1ccccc1)c1ccccc1.CC(C)(CO)CO.CC(C)(CO)COc1ccn(C(=O)OC(C)(C)C)n1.CC(C)(COc1ccn(-c2ccc(C(=O)O)c(Cl)n2)n1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CC(C)(COc1ccn(-c2ccc(C(=O)OC(C)(C)C)c(Cl)n2)n1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CC(C)(COc1ccn(C(=O)OC(C)(C)C)n1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CC(C)(COc1ccn[nH]1)CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.CI.COC(=O)C(C(=O)OC)C(F)(F)F.COC(=O)C(C)(C)C(=O)OC.COC(F)(F)C(C)C(F)(F)F.Cc1cn(C)cc1S(N)(=O)=O.O=CO[O-].O=S(=O)(O)O.[2H][B].[Al].[Cs+].[F-].[H-].[H-].[K+].[K+].[Li+].[U].
What is the InChIKey of CID 157053756?
The InChIKey is DNJDJTVZIDGPHF-BEVZQTSMSA-L. The full InChI is InChI=1S/C34H42ClN3O4Si.C30H34ClN3O4Si.C29H40N2O4Si.C24H32N2O2Si.C16H19ClSi.C13H22N2O4.C10H11Cl2NO2.C8H12N2O3.C7H12O4.C6H7F3O4.C6H10N2O2S.C5H7F5O.C5H12O2.CH3I.CH2O3.Al.BH.Cs.FH.2K.Li.H2O4S.U.2H/c1-32(2,3)42-31(39)27-19-20-28(36-30(27)35)38-22-21-29(37-38)40-23-34(7,8)24-41-43(33(4,5)6,25-15-11-9-12-16-25)26-17-13-10-14-18-26;1-29(2,3)39(22-12-8-6-9-13-22,23-14-10-7-11-15-23)38-21-30(4,5)20-37-26-18-19-34(33-26)25-17-16-24(28(35)36)27(31)32-25;1-27(2,3)35-26(32)31-20-19-25(30-31)33-21-29(7,8)22-34-36(28(4,5)6,23-15-11-9-12-16-23)24-17-13-10-14-18-24;1-23(2,3)29(20-12-8-6-9-13-20,21-14-10-7-11-15-21)28-19-24(4,5)18-27-22-16-17-25-26-22;1-16(2,3)18(17,14-10-6-4-7-11-14)15-12-8-5-9-13-15;1-12(2,3)19-11(17)15-7-6-10(14-15)18-9-13(4,5)8-16;1-10(2,3)15-9(14)6-4-5-7(11)13-8(6)12;1-8(2,3)13-7(12)10-5-4-6(11)9-10;1-7(2,5(8)10-3)6(9)11-4;1-12-4(10)3(5(11)13-2)6(7,8)9;1-5-3-8(2)4-6(5)11(7,9)10;1-3(4(6,7)8)5(9,10)11-2;1-5(2,3-6)4-7;1-2;2-1-4-3;;;;;;;;1-5(2,3)4;;;/h9-22H,23-24H2,1-8H3;6-19H,20-21H2,1-5H3,(H,35,36);9-20H,21-22H2,1-8H3;6-17H,18-19H2,1-5H3,(H,25,26);4-13H,1-3H3;6-7,16H,8-9H2,1-5H3;4-5H,1-3H3;4-5H,1-3H3,(H,9,11);1-4H3;3H,1-2H3;3-4H,1-2H3,(H2,7,9,10);3H,1-2H3;6-7H,3-4H2,1-2H3;1H3;1,3H;;1H;;1H;;;;(H2,1,2,3,4);;;/q;;;;;;;;;;;;;;;;;+1;;3*+1;;;2*-1/p-2/i;;;;;;;;;;;;;;;;1D;;;;;;;;;.
What are the key properties of CID 157053756?
CID 157053756 has a molecular weight of 4713.96 g/mol, XLogP of 18.97, 53 rotatable bonds, 9 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157053756 is sourced from PubChem (CID 157053756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).