CID 160712760

C127H108Cl2F24N30O10S5 — CID 160712760

IUPAC—

SMILESCc1cc(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(F)cc4)ccc3n2)cc(C(F)(F)F)c1.Cc1cc(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(F)cc4)ccc3n2)ccc1Cl.Cc1cc(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(F)cc4)ccc3n2)ccc1F.Cc1cc(Cl)cc(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(F)cc4)ccc3n2)c1.Cc1ccc(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(F)cc4)ccc3n2)cc1C.N=S(=O)=O.N=S(=O)=O.N=S(=O)=O.N=S(=O)=O.N=S(=O)=O

InChIInChI=1S/C26H20F7N5.C26H23F4N5.2C25H20ClF4N5.C25H20F5N5.5HNO2S/c1-14-10-15(12-17(11-14)25(28,29)30)13-34-23-36-20-7-6-19(16-2-4-18(27)5-3-16)35-21(20)22(37-23)38-24(8-9-24)26(31,32)33;1-15-3-4-17(13-16(15)2)14-31-24-33-21-10-9-20(18-5-7-19(27)8-6-18)32-22(21)23(34-24)35-25(11-12-25)26(28,29)30;1-14-12-15(2-7-18(14)26)13-31-23-33-20-9-8-19(16-3-5-17(27)6-4-16)32-21(20)22(34-23)35-24(10-11-24)25(28,29)30;1-14-10-15(12-17(26)11-14)13-31-23-33-20-7-6-19(16-2-4-18(27)5-3-16)32-21(20)22(34-23)35-24(8-9-24)25(28,29)30;1-14-12-15(2-7-18(14)27)13-31-23-33-20-9-8-19(16-3-5-17(26)6-4-16)32-21(20)22(34-23)35-24(10-11-24)25(28,29)30;5*1-4(2)3/h2-7,10-12H,8-9,13H2,1H3,(H2,34,36,37,38);3-10,13H,11-12,14H2,1-2H3,(H2,31,33,34,35);2-9,12H,10-11,13H2,1H3,(H2,31,33,34,35);2-7,10-12H,8-9,13H2,1H3,(H2,31,33,34,35);2-9,12H,10-11,13H2,1H3,(H2,31,33,34,35);5*1H

InChIKeyRSBQHOKGWNZLGF-UHFFFAOYSA-N

MW2901.65 g/mol

LogP32.20

Rot. Bonds30

About CID 160712760

CID 160712760 (PubChem CID 160712760) has the molecular formula C127H108Cl2F24N30O10S5 and a molecular weight of 2901.65 g/mol.

Molecular Properties

Compound Name	CID 160712760
PubChem CID	160712760
Molecular Formula	C127H108Cl2F24N30O10S5
Molecular Weight	2901.65 g/mol
Exact Mass	2898.65
IUPAC Name	—
SMILES	Cc1cc(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(F)cc4)ccc3n2)cc(C(F)(F)F)c1.Cc1cc(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(F)cc4)ccc3n2)ccc1Cl.Cc1cc(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(F)cc4)ccc3n2)ccc1F.Cc1cc(Cl)cc(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(F)cc4)ccc3n2)c1.Cc1ccc(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(F)cc4)ccc3n2)cc1C.N=S(=O)=O.N=S(=O)=O.N=S(=O)=O.N=S(=O)=O.N=S(=O)=O
InChI	InChI=1S/C26H20F7N5.C26H23F4N5.2C25H20ClF4N5.C25H20F5N5.5HNO2S/c1-14-10-15(12-17(11-14)25(28,29)30)13-34-23-36-20-7-6-19(16-2-4-18(27)5-3-16)35-21(20)22(37-23)38-24(8-9-24)26(31,32)33;1-15-3-4-17(13-16(15)2)14-31-24-33-21-10-9-20(18-5-7-19(27)8-6-18)32-22(21)23(34-24)35-25(11-12-25)26(28,29)30;1-14-12-15(2-7-18(14)26)13-31-23-33-20-9-8-19(16-3-5-17(27)6-4-16)32-21(20)22(34-23)35-24(10-11-24)25(28,29)30;1-14-10-15(12-17(26)11-14)13-31-23-33-20-7-6-19(16-2-4-18(27)5-3-16)32-21(20)22(34-23)35-24(8-9-24)25(28,29)30;1-14-12-15(2-7-18(14)27)13-31-23-33-20-9-8-19(16-3-5-17(26)6-4-16)32-21(20)22(34-23)35-24(10-11-24)25(28,29)30;51-4(2)3/h2-7,10-12H,8-9,13H2,1H3,(H2,34,36,37,38);3-10,13H,11-12,14H2,1-2H3,(H2,31,33,34,35);2-9,12H,10-11,13H2,1H3,(H2,31,33,34,35);2-7,10-12H,8-9,13H2,1H3,(H2,31,33,34,35);2-9,12H,10-11,13H2,1H3,(H2,31,33,34,35);51H
InChIKey	RSBQHOKGWNZLGF-UHFFFAOYSA-N
XLogP	32.20
TPSA	603.60 Å²
H-Bond Donors	15
H-Bond Acceptors	40
Rotatable Bonds	30
Heavy Atoms	198
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2901.65
LogP ≤ 5	32.20
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	40

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 160712760?

The IUPAC name of CID 160712760 (CID 160712760) is not available.

What is the SMILES notation for CID 160712760?

The canonical SMILES for CID 160712760 is Cc1cc(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(F)cc4)ccc3n2)cc(C(F)(F)F)c1.Cc1cc(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(F)cc4)ccc3n2)ccc1Cl.Cc1cc(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(F)cc4)ccc3n2)ccc1F.Cc1cc(Cl)cc(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(F)cc4)ccc3n2)c1.Cc1ccc(CNc2nc(NC3(C(F)(F)F)CC3)c3nc(-c4ccc(F)cc4)ccc3n2)cc1C.N=S(=O)=O.N=S(=O)=O.N=S(=O)=O.N=S(=O)=O.N=S(=O)=O.

What is the InChIKey of CID 160712760?

The InChIKey is RSBQHOKGWNZLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20F7N5.C26H23F4N5.2C25H20ClF4N5.C25H20F5N5.5HNO2S/c1-14-10-15(12-17(11-14)25(28,29)30)13-34-23-36-20-7-6-19(16-2-4-18(27)5-3-16)35-21(20)22(37-23)38-24(8-9-24)26(31,32)33;1-15-3-4-17(13-16(15)2)14-31-24-33-21-10-9-20(18-5-7-19(27)8-6-18)32-22(21)23(34-24)35-25(11-12-25)26(28,29)30;1-14-12-15(2-7-18(14)26)13-31-23-33-20-9-8-19(16-3-5-17(27)6-4-16)32-21(20)22(34-23)35-24(10-11-24)25(28,29)30;1-14-10-15(12-17(26)11-14)13-31-23-33-20-7-6-19(16-2-4-18(27)5-3-16)32-21(20)22(34-23)35-24(8-9-24)25(28,29)30;1-14-12-15(2-7-18(14)27)13-31-23-33-20-9-8-19(16-3-5-17(26)6-4-16)32-21(20)22(34-23)35-24(10-11-24)25(28,29)30;5*1-4(2)3/h2-7,10-12H,8-9,13H2,1H3,(H2,34,36,37,38);3-10,13H,11-12,14H2,1-2H3,(H2,31,33,34,35);2-9,12H,10-11,13H2,1H3,(H2,31,33,34,35);2-7,10-12H,8-9,13H2,1H3,(H2,31,33,34,35);2-9,12H,10-11,13H2,1H3,(H2,31,33,34,35);5*1H.

What are the key properties of CID 160712760?

CID 160712760 has a molecular weight of 2901.65 g/mol, XLogP of 32.20, 30 rotatable bonds, 15 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for CID 160712760 is sourced from PubChem (CID 160712760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).