CID 163823888

C176H283BCl4N12NaO23S14Ti — CID 163823888

IUPAC—
SMILESC.C1CCOC1.CC(=O)Cc1ccc(C)c(C)c1.CC(C)(C)[S@@](N)=O.CC(Cc1ccc(C)c(C)c1)=N[S@@](=O)C(C)(C)C.CCO.CCO.CCO.CCO.CO.COc1cc2c(cc1C)C[C@H](C)N(C(=O)CCl)[C@@H]2c1ccc(N2CCOCC2)cc1.COc1cc2c(cc1C)C[C@H](C)N(C(=O)CCl)[C@H]2c1ccc(N2CCOCC2)cc1.COc1cc2c(cc1C)C[C@H](C)NC2c1ccc(N2CCOCC2)cc1.COc1cc2c(cc1C)C[C@H](C)N[C@H]2c1ccc(N2CCOCC2)cc1.Cc1ccc(C[C@H](C)C[S@@](=O)C(C)(C)C)cc1C.Cc1ccc(C[C@H](C)N)cc1C.O=C(Cl)CCl.O=Cc1ccc(N2CCOCC2)cc1.S.S.S.S.S.S.S.S.S.S.S.[B].[H-].[Na+].[Ti]
InChIInChI=1S/2C24H29ClN2O3.2C22H28N2O2.C16H26OS.C15H23NOS.C11H13NO2.C11H17N.C11H14O.C4H11NOS.C4H8O.C2H2Cl2O.4C2H6O.CH4O.CH4.B.Na.11H2S.Ti.H/c2*1-16-12-19-13-17(2)27(23(28)15-25)24(21(19)14-22(16)29-3)18-4-6-20(7-5-18)26-8-10-30-11-9-26;2*1-15-12-18-13-16(2)23-22(20(18)14-21(15)25-3)17-4-6-19(7-5-17)24-8-10-26-11-9-24;1-12(11-18(17)16(4,5)6)9-15-8-7-13(2)14(3)10-15;1-11-7-8-14(9-12(11)2)10-13(3)16-18(17)15(4,5)6;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;2*1-8-4-5-11(6-9(8)2)7-10(3)12;1-4(2,3)7(5)6;1-2-4-5-3-1;3-1-2(4)5;4*1-2-3;1-2;;;;;;;;;;;;;;;;/h2*4-7,12,14,17,24H,8-11,13,15H2,1-3H3;2*4-7,12,14,16,22-23H,8-11,13H2,1-3H3;7-8,10,12H,9,11H2,1-6H3;7-9H,10H2,1-6H3;1-4,9H,5-8H2;4-6,10H,7,12H2,1-3H3;4-6H,7H2,1-3H3;5H2,1-3H3;1-4H2;1H2;4*3H,2H2,1H3;2H,1H3;1H4;;;11*1H2;;/q;;;;;;;;;;;;;;;;;;;+1;;;;;;;;;;;;;-1/t17-,24+;17-,24-;16-,22?;16-,22-;12-,18+;18-;;10-;;7-;;;;;;;;;;;;;;;;;;;;;;;/m000000.0.0......................./s1
InChIKeyRBLZHWRHERGRSS-FBYMGDNWSA-N
MW3607.68 g/mol
LogP28.98
Rot. Bonds28

About CID 163823888

CID 163823888 (PubChem CID 163823888) has the molecular formula C176H283BCl4N12NaO23S14Ti and a molecular weight of 3607.68 g/mol.

Molecular Properties

Compound NameCID 163823888
PubChem CID163823888
Molecular FormulaC176H283BCl4N12NaO23S14Ti
Molecular Weight3607.68 g/mol
Exact Mass3602.57
IUPAC Name—
SMILESC.C1CCOC1.CC(=O)Cc1ccc(C)c(C)c1.CC(C)(C)[S@@](N)=O.CC(Cc1ccc(C)c(C)c1)=N[S@@](=O)C(C)(C)C.CCO.CCO.CCO.CCO.CO.COc1cc2c(cc1C)C[C@H](C)N(C(=O)CCl)[C@@H]2c1ccc(N2CCOCC2)cc1.COc1cc2c(cc1C)C[C@H](C)N(C(=O)CCl)[C@H]2c1ccc(N2CCOCC2)cc1.COc1cc2c(cc1C)C[C@H](C)NC2c1ccc(N2CCOCC2)cc1.COc1cc2c(cc1C)C[C@H](C)N[C@H]2c1ccc(N2CCOCC2)cc1.Cc1ccc(C[C@H](C)C[S@@](=O)C(C)(C)C)cc1C.Cc1ccc(C[C@H](C)N)cc1C.O=C(Cl)CCl.O=Cc1ccc(N2CCOCC2)cc1.S.S.S.S.S.S.S.S.S.S.S.[B].[H-].[Na+].[Ti]
InChIInChI=1S/2C24H29ClN2O3.2C22H28N2O2.C16H26OS.C15H23NOS.C11H13NO2.C11H17N.C11H14O.C4H11NOS.C4H8O.C2H2Cl2O.4C2H6O.CH4O.CH4.B.Na.11H2S.Ti.H/c2*1-16-12-19-13-17(2)27(23(28)15-25)24(21(19)14-22(16)29-3)18-4-6-20(7-5-18)26-8-10-30-11-9-26;2*1-15-12-18-13-16(2)23-22(20(18)14-21(15)25-3)17-4-6-19(7-5-17)24-8-10-26-11-9-24;1-12(11-18(17)16(4,5)6)9-15-8-7-13(2)14(3)10-15;1-11-7-8-14(9-12(11)2)10-13(3)16-18(17)15(4,5)6;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;2*1-8-4-5-11(6-9(8)2)7-10(3)12;1-4(2,3)7(5)6;1-2-4-5-3-1;3-1-2(4)5;4*1-2-3;1-2;;;;;;;;;;;;;;;;/h2*4-7,12,14,17,24H,8-11,13,15H2,1-3H3;2*4-7,12,14,16,22-23H,8-11,13H2,1-3H3;7-8,10,12H,9,11H2,1-6H3;7-9H,10H2,1-6H3;1-4,9H,5-8H2;4-6,10H,7,12H2,1-3H3;4-6H,7H2,1-3H3;5H2,1-3H3;1-4H2;1H2;4*3H,2H2,1H3;2H,1H3;1H4;;;11*1H2;;/q;;;;;;;;;;;;;;;;;;;+1;;;;;;;;;;;;;-1/t17-,24+;17-,24-;16-,22?;16-,22-;12-,18+;18-;;10-;;7-;;;;;;;;;;;;;;;;;;;;;;;/m000000.0.0......................./s1
InChIKeyRBLZHWRHERGRSS-FBYMGDNWSA-N
XLogP28.98
TPSA441.15 Ų
H-Bond Donors9
H-Bond Acceptors31
Rotatable Bonds28
Heavy Atoms232
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003607.68
LogP ≤ 528.98
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 163823888?
The IUPAC name of CID 163823888 (CID 163823888) is not available.
What is the SMILES notation for CID 163823888?
The canonical SMILES for CID 163823888 is C.C1CCOC1.CC(=O)Cc1ccc(C)c(C)c1.CC(C)(C)[S@@](N)=O.CC(Cc1ccc(C)c(C)c1)=N[S@@](=O)C(C)(C)C.CCO.CCO.CCO.CCO.CO.COc1cc2c(cc1C)C[C@H](C)N(C(=O)CCl)[C@@H]2c1ccc(N2CCOCC2)cc1.COc1cc2c(cc1C)C[C@H](C)N(C(=O)CCl)[C@H]2c1ccc(N2CCOCC2)cc1.COc1cc2c(cc1C)C[C@H](C)NC2c1ccc(N2CCOCC2)cc1.COc1cc2c(cc1C)C[C@H](C)N[C@H]2c1ccc(N2CCOCC2)cc1.Cc1ccc(C[C@H](C)C[S@@](=O)C(C)(C)C)cc1C.Cc1ccc(C[C@H](C)N)cc1C.O=C(Cl)CCl.O=Cc1ccc(N2CCOCC2)cc1.S.S.S.S.S.S.S.S.S.S.S.[B].[H-].[Na+].[Ti].
What is the InChIKey of CID 163823888?
The InChIKey is RBLZHWRHERGRSS-FBYMGDNWSA-N. The full InChI is InChI=1S/2C24H29ClN2O3.2C22H28N2O2.C16H26OS.C15H23NOS.C11H13NO2.C11H17N.C11H14O.C4H11NOS.C4H8O.C2H2Cl2O.4C2H6O.CH4O.CH4.B.Na.11H2S.Ti.H/c2*1-16-12-19-13-17(2)27(23(28)15-25)24(21(19)14-22(16)29-3)18-4-6-20(7-5-18)26-8-10-30-11-9-26;2*1-15-12-18-13-16(2)23-22(20(18)14-21(15)25-3)17-4-6-19(7-5-17)24-8-10-26-11-9-24;1-12(11-18(17)16(4,5)6)9-15-8-7-13(2)14(3)10-15;1-11-7-8-14(9-12(11)2)10-13(3)16-18(17)15(4,5)6;13-9-10-1-3-11(4-2-10)12-5-7-14-8-6-12;2*1-8-4-5-11(6-9(8)2)7-10(3)12;1-4(2,3)7(5)6;1-2-4-5-3-1;3-1-2(4)5;4*1-2-3;1-2;;;;;;;;;;;;;;;;/h2*4-7,12,14,17,24H,8-11,13,15H2,1-3H3;2*4-7,12,14,16,22-23H,8-11,13H2,1-3H3;7-8,10,12H,9,11H2,1-6H3;7-9H,10H2,1-6H3;1-4,9H,5-8H2;4-6,10H,7,12H2,1-3H3;4-6H,7H2,1-3H3;5H2,1-3H3;1-4H2;1H2;4*3H,2H2,1H3;2H,1H3;1H4;;;11*1H2;;/q;;;;;;;;;;;;;;;;;;;+1;;;;;;;;;;;;;-1/t17-,24+;17-,24-;16-,22?;16-,22-;12-,18+;18-;;10-;;7-;;;;;;;;;;;;;;;;;;;;;;;/m000000.0.0......................./s1.
What are the key properties of CID 163823888?
CID 163823888 has a molecular weight of 3607.68 g/mol, XLogP of 28.98, 28 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for CID 163823888 is sourced from PubChem (CID 163823888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).