CID 159206614

C68H68BBrF4N10O10S3 — CID 159206614

IUPAC—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccc4c(c3)NC(=O)NC4)c2F)c2ccccc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2F)c2ccccc12.O=C1NCc2ccc(Br)cc2N1.S.S=S
InChIInChI=1S/C31H27F2N5O4.C29H32BF2N3O5.C8H7BrN2O.S2.H2S/c1-17(39)30-23-6-2-3-8-25(23)38(36-30)16-28(41)37-15-21(32)13-26(37)27(40)12-19-5-4-7-22(29(19)33)18-9-10-20-14-34-31(42)35-24(20)11-18;1-17(36)27-20-10-6-7-12-22(20)35(33-27)16-25(38)34-15-19(31)14-23(34)24(37)13-18-9-8-11-21(26(18)32)30-39-28(2,3)29(4,5)40-30;9-6-2-1-5-4-10-8(12)11-7(5)3-6;1-2;/h2-11,21,26H,12-16H2,1H3,(H2,34,35,42);6-12,19,23H,13-16H2,1-5H3;1-3H,4H2,(H2,10,11,12);;1H2/t21-,26+;19-,23+;;;/m11.../s1
InChIKeyKPYSPXHNINWQJT-LPQOXNJKSA-N
MW1448.26 g/mol
LogP10.05
Rot. Bonds14

About CID 159206614

CID 159206614 (PubChem CID 159206614) has the molecular formula C68H68BBrF4N10O10S3 and a molecular weight of 1448.26 g/mol.

Molecular Properties

Compound NameCID 159206614
PubChem CID159206614
Molecular FormulaC68H68BBrF4N10O10S3
Molecular Weight1448.26 g/mol
Exact Mass1446.35
IUPAC Name—
SMILESCC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccc4c(c3)NC(=O)NC4)c2F)c2ccccc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2F)c2ccccc12.O=C1NCc2ccc(Br)cc2N1.S.S=S
InChIInChI=1S/C31H27F2N5O4.C29H32BF2N3O5.C8H7BrN2O.S2.H2S/c1-17(39)30-23-6-2-3-8-25(23)38(36-30)16-28(41)37-15-21(32)13-26(37)27(40)12-19-5-4-7-22(29(19)33)18-9-10-20-14-34-31(42)35-24(20)11-18;1-17(36)27-20-10-6-7-12-22(20)35(33-27)16-25(38)34-15-19(31)14-23(34)24(37)13-18-9-8-11-21(26(18)32)30-39-28(2,3)29(4,5)40-30;9-6-2-1-5-4-10-8(12)11-7(5)3-6;1-2;/h2-11,21,26H,12-16H2,1H3,(H2,34,35,42);6-12,19,23H,13-16H2,1-5H3;1-3H,4H2,(H2,10,11,12);;1H2/t21-,26+;19-,23+;;;/m11.../s1
InChIKeyKPYSPXHNINWQJT-LPQOXNJKSA-N
XLogP10.05
TPSA245.26 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms97
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001448.26
LogP ≤ 510.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 159206614?
The IUPAC name of CID 159206614 (CID 159206614) is not available.
What is the SMILES notation for CID 159206614?
The canonical SMILES for CID 159206614 is CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(-c3ccc4c(c3)NC(=O)NC4)c2F)c2ccccc12.CC(=O)c1nn(CC(=O)N2C[C@H](F)C[C@H]2C(=O)Cc2cccc(B3OC(C)(C)C(C)(C)O3)c2F)c2ccccc12.O=C1NCc2ccc(Br)cc2N1.S.S=S.
What is the InChIKey of CID 159206614?
The InChIKey is KPYSPXHNINWQJT-LPQOXNJKSA-N. The full InChI is InChI=1S/C31H27F2N5O4.C29H32BF2N3O5.C8H7BrN2O.S2.H2S/c1-17(39)30-23-6-2-3-8-25(23)38(36-30)16-28(41)37-15-21(32)13-26(37)27(40)12-19-5-4-7-22(29(19)33)18-9-10-20-14-34-31(42)35-24(20)11-18;1-17(36)27-20-10-6-7-12-22(20)35(33-27)16-25(38)34-15-19(31)14-23(34)24(37)13-18-9-8-11-21(26(18)32)30-39-28(2,3)29(4,5)40-30;9-6-2-1-5-4-10-8(12)11-7(5)3-6;1-2;/h2-11,21,26H,12-16H2,1H3,(H2,34,35,42);6-12,19,23H,13-16H2,1-5H3;1-3H,4H2,(H2,10,11,12);;1H2/t21-,26+;19-,23+;;;/m11.../s1.
What are the key properties of CID 159206614?
CID 159206614 has a molecular weight of 1448.26 g/mol, XLogP of 10.05, 14 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159206614 is sourced from PubChem (CID 159206614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).