CID 159830405

C64H76Br3Cl5F6N33NaO3S2 — CID 159830405

IUPAC—

SMILESC.C[C@@H]1OCC2(CCN(c3ncc(Br)c4ncc(Cl)n34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4cc(N)ncc4C(F)(F)F)c4ncc(Cl)n34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCNCC2)[C@@H]1N.Clc1cnc2c(Br)cnc(Cl)n12.Clc1ncc(Br)c2nccn12.Nc1cc([S-])c(C(F)(F)F)cn1.[H]/N=N/N=N/N=N/N=N/N=N/N.[Na+]

InChIInChI=1S/C21H23ClF3N7OS.C15H19BrClN5O.C9H18N2O.C6H2BrCl2N3.C6H3BrClN3.C6H5F3N2S.CH4.H3N11.Na/c1-11-17(27)20(10-33-11)2-4-31(5-3-20)19-30-8-14(18-29-9-15(22)32(18)19)34-13-6-16(26)28-7-12(13)21(23,24)25;1-9-12(18)15(8-23-9)2-4-21(5-3-15)14-20-6-10(16)13-19-7-11(17)22(13)14;1-7-8(10)9(6-12-7)2-4-11-5-3-9;7-3-1-11-6(9)12-4(8)2-10-5(3)12;7-4-3-10-6(8)11-2-1-9-5(4)11;7-6(8,9)3-2-11-5(10)1-4(3)12;;1-3-5-7-9-11-10-8-6-4-2;/h6-9,11,17H,2-5,10,27H2,1H3,(H2,26,28);6-7,9,12H,2-5,8,18H2,1H3;7-8,11H,2-6,10H2,1H3;1-2H;1-3H;1-2H,(H3,10,11,12);1H4;(H3,1,2,5,6,9,10);/q;;;;;;;;+1/p-1/t11-,17+;9-,12+;7-,8+;;;;;;/m000....../s1

InChIKeyNNJSYJJEJBJQHE-UPZXZCHPSA-M

MW1973.63 g/mol

LogP11.97

Rot. Bonds8

About CID 159830405

CID 159830405 (PubChem CID 159830405) has the molecular formula C64H76Br3Cl5F6N33NaO3S2 and a molecular weight of 1973.63 g/mol.

Molecular Properties

Compound Name	CID 159830405
PubChem CID	159830405
Molecular Formula	C64H76Br3Cl5F6N33NaO3S2
Molecular Weight	1973.63 g/mol
Exact Mass	1967.20
IUPAC Name	—
SMILES	C.C[C@@H]1OCC2(CCN(c3ncc(Br)c4ncc(Cl)n34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4cc(N)ncc4C(F)(F)F)c4ncc(Cl)n34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCNCC2)[C@@H]1N.Clc1cnc2c(Br)cnc(Cl)n12.Clc1ncc(Br)c2nccn12.Nc1cc([S-])c(C(F)(F)F)cn1.[H]/N=N/N=N/N=N/N=N/N=N/N.[Na+]
InChI	InChI=1S/C21H23ClF3N7OS.C15H19BrClN5O.C9H18N2O.C6H2BrCl2N3.C6H3BrClN3.C6H5F3N2S.CH4.H3N11.Na/c1-11-17(27)20(10-33-11)2-4-31(5-3-20)19-30-8-14(18-29-9-15(22)32(18)19)34-13-6-16(26)28-7-12(13)21(23,24)25;1-9-12(18)15(8-23-9)2-4-21(5-3-15)14-20-6-10(16)13-19-7-11(17)22(13)14;1-7-8(10)9(6-12-7)2-4-11-5-3-9;7-3-1-11-6(9)12-4(8)2-10-5(3)12;7-4-3-10-6(8)11-2-1-9-5(4)11;7-6(8,9)3-2-11-5(10)1-4(3)12;;1-3-5-7-9-11-10-8-6-4-2;/h6-9,11,17H,2-5,10,27H2,1H3,(H2,26,28);6-7,9,12H,2-5,8,18H2,1H3;7-8,11H,2-6,10H2,1H3;1-2H;1-3H;1-2H,(H3,10,11,12);1H4;(H3,1,2,5,6,9,10);/q;;;;;;;;+1/p-1/t11-,17+;9-,12+;7-,8+;;;;;;/m000....../s1
InChIKey	NNJSYJJEJBJQHE-UPZXZCHPSA-M
XLogP	11.97
TPSA	483.95 Å²
H-Bond Donors	8
H-Bond Acceptors	29
Rotatable Bonds	8
Heavy Atoms	117
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1973.63
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159830405?

The IUPAC name of CID 159830405 (CID 159830405) is not available.

What is the SMILES notation for CID 159830405?

The canonical SMILES for CID 159830405 is C.C[C@@H]1OCC2(CCN(c3ncc(Br)c4ncc(Cl)n34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4cc(N)ncc4C(F)(F)F)c4ncc(Cl)n34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCNCC2)[C@@H]1N.Clc1cnc2c(Br)cnc(Cl)n12.Clc1ncc(Br)c2nccn12.Nc1cc([S-])c(C(F)(F)F)cn1.[H]/N=N/N=N/N=N/N=N/N=N/N.[Na+].

What is the InChIKey of CID 159830405?

The InChIKey is NNJSYJJEJBJQHE-UPZXZCHPSA-M. The full InChI is InChI=1S/C21H23ClF3N7OS.C15H19BrClN5O.C9H18N2O.C6H2BrCl2N3.C6H3BrClN3.C6H5F3N2S.CH4.H3N11.Na/c1-11-17(27)20(10-33-11)2-4-31(5-3-20)19-30-8-14(18-29-9-15(22)32(18)19)34-13-6-16(26)28-7-12(13)21(23,24)25;1-9-12(18)15(8-23-9)2-4-21(5-3-15)14-20-6-10(16)13-19-7-11(17)22(13)14;1-7-8(10)9(6-12-7)2-4-11-5-3-9;7-3-1-11-6(9)12-4(8)2-10-5(3)12;7-4-3-10-6(8)11-2-1-9-5(4)11;7-6(8,9)3-2-11-5(10)1-4(3)12;;1-3-5-7-9-11-10-8-6-4-2;/h6-9,11,17H,2-5,10,27H2,1H3,(H2,26,28);6-7,9,12H,2-5,8,18H2,1H3;7-8,11H,2-6,10H2,1H3;1-2H;1-3H;1-2H,(H3,10,11,12);1H4;(H3,1,2,5,6,9,10);/q;;;;;;;;+1/p-1/t11-,17+;9-,12+;7-,8+;;;;;;/m000....../s1.

What are the key properties of CID 159830405?

CID 159830405 has a molecular weight of 1973.63 g/mol, XLogP of 11.97, 8 rotatable bonds, 8 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159830405 is sourced from PubChem (CID 159830405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).