CID 159609334

C84H96BrF6N35NaO8S3- — CID 159609334

IUPAC—
SMILESC[C@@H]1OCC2(CCN(c3nc[c-]c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(F)cccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(F)cccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.Fc1cccc2c(Br)ccnc12.O=CC(F)(F)F.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N.[Na+].[SH-]
InChIInChI=1S/C29H33FN6O3S.C24H25FN6OS.C20H28N5O3.C9H5BrFN.C2HF3O.H3N17.Na.H2S/c1-18-24(34-27(37)39-28(2,3)4)29(17-38-18)9-13-35(14-10-29)26-33-16-22(25-32-12-15-36(25)26)40-21-8-11-31-23-19(21)6-5-7-20(23)30;1-15-21(26)24(14-32-15)6-10-30(11-7-24)23-29-13-19(22-28-9-12-31(22)23)33-18-5-8-27-20-16(18)3-2-4-17(20)25;1-14-16(23-18(26)28-19(2,3)4)20(13-27-14)6-10-24(11-7-20)17-22-8-5-15-21-9-12-25(15)17;10-7-4-5-12-9-6(7)2-1-3-8(9)11;3-2(4,5)1-6;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h5-8,11-12,15-16,18,24H,9-10,13-14,17H2,1-4H3,(H,34,37);2-5,8-9,12-13,15,21H,6-7,10-11,14,26H2,1H3;8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);1-5H;1H;(H3,1,2,5,6,9,10,13,14,17);;1H2/q;;-1;;;;+1;/p-1/t18-,24+;15-,21+;14-,16+;;;;;/m000...../s1
InChIKeyWRVAEDKXNRPEPD-VRIDBCFMSA-M
MW2037.01 g/mol
LogP14.87
Rot. Bonds16

About CID 159609334

CID 159609334 (PubChem CID 159609334) has the molecular formula C84H96BrF6N35NaO8S3- and a molecular weight of 2037.01 g/mol.

Molecular Properties

Compound NameCID 159609334
PubChem CID159609334
Molecular FormulaC84H96BrF6N35NaO8S3-
Molecular Weight2037.01 g/mol
Exact Mass2034.63
IUPAC Name—
SMILESC[C@@H]1OCC2(CCN(c3nc[c-]c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(F)cccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(F)cccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.Fc1cccc2c(Br)ccnc12.O=CC(F)(F)F.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N.[Na+].[SH-]
InChIInChI=1S/C29H33FN6O3S.C24H25FN6OS.C20H28N5O3.C9H5BrFN.C2HF3O.H3N17.Na.H2S/c1-18-24(34-27(37)39-28(2,3)4)29(17-38-18)9-13-35(14-10-29)26-33-16-22(25-32-12-15-36(25)26)40-21-8-11-31-23-19(21)6-5-7-20(23)30;1-15-21(26)24(14-32-15)6-10-30(11-7-24)23-29-13-19(22-28-9-12-31(22)23)33-18-5-8-27-20-16(18)3-2-4-17(20)25;1-14-16(23-18(26)28-19(2,3)4)20(13-27-14)6-10-24(11-7-20)17-22-8-5-15-21-9-12-25(15)17;10-7-4-5-12-9-6(7)2-1-3-8(9)11;3-2(4,5)1-6;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h5-8,11-12,15-16,18,24H,9-10,13-14,17H2,1-4H3,(H,34,37);2-5,8-9,12-13,15,21H,6-7,10-11,14,26H2,1H3;8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);1-5H;1H;(H3,1,2,5,6,9,10,13,14,17);;1H2/q;;-1;;;;+1;/p-1/t18-,24+;15-,21+;14-,16+;;;;;/m000...../s1
InChIKeyWRVAEDKXNRPEPD-VRIDBCFMSA-M
XLogP14.87
TPSA521.67 Ų
H-Bond Donors5
H-Bond Acceptors29
Rotatable Bonds16
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002037.01
LogP ≤ 514.87
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159609334?
The IUPAC name of CID 159609334 (CID 159609334) is not available.
What is the SMILES notation for CID 159609334?
The canonical SMILES for CID 159609334 is C[C@@H]1OCC2(CCN(c3nc[c-]c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(F)cccc45)c4nccn34)CC2)[C@@H]1N.C[C@@H]1OCC2(CCN(c3ncc(Sc4ccnc5c(F)cccc45)c4nccn34)CC2)[C@@H]1NC(=O)OC(C)(C)C.Fc1cccc2c(Br)ccnc12.O=CC(F)(F)F.[H]/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N=N/N.[Na+].[SH-].
What is the InChIKey of CID 159609334?
The InChIKey is WRVAEDKXNRPEPD-VRIDBCFMSA-M. The full InChI is InChI=1S/C29H33FN6O3S.C24H25FN6OS.C20H28N5O3.C9H5BrFN.C2HF3O.H3N17.Na.H2S/c1-18-24(34-27(37)39-28(2,3)4)29(17-38-18)9-13-35(14-10-29)26-33-16-22(25-32-12-15-36(25)26)40-21-8-11-31-23-19(21)6-5-7-20(23)30;1-15-21(26)24(14-32-15)6-10-30(11-7-24)23-29-13-19(22-28-9-12-31(22)23)33-18-5-8-27-20-16(18)3-2-4-17(20)25;1-14-16(23-18(26)28-19(2,3)4)20(13-27-14)6-10-24(11-7-20)17-22-8-5-15-21-9-12-25(15)17;10-7-4-5-12-9-6(7)2-1-3-8(9)11;3-2(4,5)1-6;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;;/h5-8,11-12,15-16,18,24H,9-10,13-14,17H2,1-4H3,(H,34,37);2-5,8-9,12-13,15,21H,6-7,10-11,14,26H2,1H3;8-9,12,14,16H,6-7,10-11,13H2,1-4H3,(H,23,26);1-5H;1H;(H3,1,2,5,6,9,10,13,14,17);;1H2/q;;-1;;;;+1;/p-1/t18-,24+;15-,21+;14-,16+;;;;;/m000...../s1.
What are the key properties of CID 159609334?
CID 159609334 has a molecular weight of 2037.01 g/mol, XLogP of 14.87, 16 rotatable bonds, 5 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159609334 is sourced from PubChem (CID 159609334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).