CID 157320979

C79H56BBr2Cl3F15N14O16PS2U — CID 157320979

IUPAC—

SMILESC.C.COC(=O)c1cn2cc(Br)cc(C(F)(F)F)c2n1.COC(=O)c1nc2c(C(F)(F)F)cc(Br)cn2c1C=O.O=C(c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1CO)N1CC=C(c2nccs2)C1.O=Cc1c(C(=O)N2CC=C(c3nccs3)C2)nc2c(C(F)(F)F)cc(-c3ccoc3)cn12.O=Cc1c(C(=O)O)nc2c(C(F)(F)F)cc(-c3ccoc3)cn12.O=P(Cl)(Cl)Cl.[3H][B].[U]

InChIInChI=1S/C21H15F3N4O3S.C21H13F3N4O3S.C14H7F3N2O4.C11H6BrF3N2O3.C10H6BrF3N2O2.2CH4.BH.Cl3OP.U/c2*22-21(23,24)15-7-14(13-2-5-31-11-13)9-28-16(10-29)17(26-18(15)28)20(30)27-4-1-12(8-27)19-25-3-6-32-19;15-14(16,17)9-3-8(7-1-2-23-6-7)4-19-10(5-20)11(13(21)22)18-12(9)19;1-20-10(19)8-7(4-18)17-3-5(12)2-6(9(17)16-8)11(13,14)15;1-18-9(17)7-4-16-3-5(11)2-6(8(16)15-7)10(12,13)14;;;;1-5(2,3)4;/h1-3,5-7,9,11,29H,4,8,10H2;1-3,5-7,9-11H,4,8H2;1-6H,(H,21,22);2-4H,1H3;2-4H,1H3;2*1H4;1H;;/i;;;;;;;1T;;

InChIKeyCEXCMANQUDYSHT-BQOCSBGJSA-N

MW2354.49 g/mol

LogP20.70

Rot. Bonds14

About CID 157320979

CID 157320979 (PubChem CID 157320979) has the molecular formula C79H56BBr2Cl3F15N14O16PS2U and a molecular weight of 2354.49 g/mol.

Molecular Properties

Compound Name	CID 157320979
PubChem CID	157320979
Molecular Formula	C79H56BBr2Cl3F15N14O16PS2U
Molecular Weight	2354.49 g/mol
Exact Mass	2350.11
IUPAC Name	—
SMILES	C.C.COC(=O)c1cn2cc(Br)cc(C(F)(F)F)c2n1.COC(=O)c1nc2c(C(F)(F)F)cc(Br)cn2c1C=O.O=C(c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1CO)N1CC=C(c2nccs2)C1.O=Cc1c(C(=O)N2CC=C(c3nccs3)C2)nc2c(C(F)(F)F)cc(-c3ccoc3)cn12.O=Cc1c(C(=O)O)nc2c(C(F)(F)F)cc(-c3ccoc3)cn12.O=P(Cl)(Cl)Cl.[3H][B].[U]
InChI	InChI=1S/C21H15F3N4O3S.C21H13F3N4O3S.C14H7F3N2O4.C11H6BrF3N2O3.C10H6BrF3N2O2.2CH4.BH.Cl3OP.U/c222-21(23,24)15-7-14(13-2-5-31-11-13)9-28-16(10-29)17(26-18(15)28)20(30)27-4-1-12(8-27)19-25-3-6-32-19;15-14(16,17)9-3-8(7-1-2-23-6-7)4-19-10(5-20)11(13(21)22)18-12(9)19;1-20-10(19)8-7(4-18)17-3-5(12)2-6(9(17)16-8)11(13,14)15;1-18-9(17)7-4-16-3-5(11)2-6(8(16)15-7)10(12,13)14;;;;1-5(2,3)4;/h1-3,5-7,9,11,29H,4,8,10H2;1-3,5-7,9-11H,4,8H2;1-6H,(H,21,22);2-4H,1H3;2-4H,1H3;21H4;1H;;/i;;;;;;;1T;;
InChIKey	CEXCMANQUDYSHT-BQOCSBGJSA-N
XLogP	20.70
TPSA	370.73 Å²
H-Bond Donors	2
H-Bond Acceptors	29
Rotatable Bonds	14
Heavy Atoms	134
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2354.49
LogP ≤ 5	20.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of CID 157320979?

The IUPAC name of CID 157320979 (CID 157320979) is not available.

What is the SMILES notation for CID 157320979?

The canonical SMILES for CID 157320979 is C.C.COC(=O)c1cn2cc(Br)cc(C(F)(F)F)c2n1.COC(=O)c1nc2c(C(F)(F)F)cc(Br)cn2c1C=O.O=C(c1nc2c(C(F)(F)F)cc(-c3ccoc3)cn2c1CO)N1CC=C(c2nccs2)C1.O=Cc1c(C(=O)N2CC=C(c3nccs3)C2)nc2c(C(F)(F)F)cc(-c3ccoc3)cn12.O=Cc1c(C(=O)O)nc2c(C(F)(F)F)cc(-c3ccoc3)cn12.O=P(Cl)(Cl)Cl.[3H][B].[U].

What is the InChIKey of CID 157320979?

The InChIKey is CEXCMANQUDYSHT-BQOCSBGJSA-N. The full InChI is InChI=1S/C21H15F3N4O3S.C21H13F3N4O3S.C14H7F3N2O4.C11H6BrF3N2O3.C10H6BrF3N2O2.2CH4.BH.Cl3OP.U/c2*22-21(23,24)15-7-14(13-2-5-31-11-13)9-28-16(10-29)17(26-18(15)28)20(30)27-4-1-12(8-27)19-25-3-6-32-19;15-14(16,17)9-3-8(7-1-2-23-6-7)4-19-10(5-20)11(13(21)22)18-12(9)19;1-20-10(19)8-7(4-18)17-3-5(12)2-6(9(17)16-8)11(13,14)15;1-18-9(17)7-4-16-3-5(11)2-6(8(16)15-7)10(12,13)14;;;;1-5(2,3)4;/h1-3,5-7,9,11,29H,4,8,10H2;1-3,5-7,9-11H,4,8H2;1-6H,(H,21,22);2-4H,1H3;2-4H,1H3;2*1H4;1H;;/i;;;;;;;1T;;.

What are the key properties of CID 157320979?

CID 157320979 has a molecular weight of 2354.49 g/mol, XLogP of 20.70, 14 rotatable bonds, 2 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157320979 is sourced from PubChem (CID 157320979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).