CID 159052706

C111H140ClF9N21O2S4- — CID 159052706

IUPAC—

SMILESC=[S-](=O)CC.CCc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5C[C@H](C)N5CCCCC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1.CCc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5C[C@H](C)N5CCCCC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1.CCc1nc(N2CCC3(CCNC3)C2)c2cc(CC(F)(F)F)sc2n1.Cc1c(C=O)ccc2c1cc(C#N)n2C[C@H](C)N1CCCCC1.Cl

InChIInChI=1S/2C36H44F3N7S.C19H23N3O.C17H21F3N4S.C3H7OS.ClH/c2*1-4-32-41-33(30-17-28(18-36(37,38)39)47-34(30)42-32)45-15-11-35(23-45)10-14-43(22-35)21-26-8-9-31-29(25(26)3)16-27(19-40)46(31)20-24(2)44-12-6-5-7-13-44;1-14(21-8-4-3-5-9-21)12-22-17(11-20)10-18-15(2)16(13-23)6-7-19(18)22;1-2-13-22-14(24-6-4-16(10-24)3-5-21-9-16)12-7-11(8-17(18,19)20)25-15(12)23-13;1-3-5(2)4;/h2*8-9,16-17,24H,4-7,10-15,18,20-23H2,1-3H3;6-7,10,13-14H,3-5,8-9,12H2,1-2H3;7,21H,2-6,8-10H2,1H3;2-3H2,1H3;1H/q;;;;-1;/t2*24-,35?;14-;;;/m000.../s1

InChIKeyKFMSYVVXFKWRNO-ARYMTTKSSA-N

MW2135.19 g/mol

LogP22.82

Rot. Bonds24

About CID 159052706

CID 159052706 (PubChem CID 159052706) has the molecular formula C111H140ClF9N21O2S4- and a molecular weight of 2135.19 g/mol.

Molecular Properties

Compound Name	CID 159052706
PubChem CID	159052706
Molecular Formula	C111H140ClF9N21O2S4-
Molecular Weight	2135.19 g/mol
Exact Mass	2132.99
IUPAC Name	—
SMILES	C=[S-](=O)CC.CCc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5C[C@H](C)N5CCCCC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1.CCc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5C[C@H](C)N5CCCCC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1.CCc1nc(N2CCC3(CCNC3)C2)c2cc(CC(F)(F)F)sc2n1.Cc1c(C=O)ccc2c1cc(C#N)n2C[C@H](C)N1CCCCC1.Cl
InChI	InChI=1S/2C36H44F3N7S.C19H23N3O.C17H21F3N4S.C3H7OS.ClH/c21-4-32-41-33(30-17-28(18-36(37,38)39)47-34(30)42-32)45-15-11-35(23-45)10-14-43(22-35)21-26-8-9-31-29(25(26)3)16-27(19-40)46(31)20-24(2)44-12-6-5-7-13-44;1-14(21-8-4-3-5-9-21)12-22-17(11-20)10-18-15(2)16(13-23)6-7-19(18)22;1-2-13-22-14(24-6-4-16(10-24)3-5-21-9-16)12-7-11(8-17(18,19)20)25-15(12)23-13;1-3-5(2)4;/h28-9,16-17,24H,4-7,10-15,18,20-23H2,1-3H3;6-7,10,13-14H,3-5,8-9,12H2,1-2H3;7,21H,2-6,8-10H2,1H3;2-3H2,1H3;1H/q;;;;-1;/t2*24-,35?;14-;;;/m000.../s1
InChIKey	KFMSYVVXFKWRNO-ARYMTTKSSA-N
XLogP	22.82
TPSA	235.59 Å²
H-Bond Donors	1
H-Bond Acceptors	27
Rotatable Bonds	24
Heavy Atoms	148
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2135.19
LogP ≤ 5	22.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159052706?

The IUPAC name of CID 159052706 (CID 159052706) is not available.

What is the SMILES notation for CID 159052706?

The canonical SMILES for CID 159052706 is C=[S-](=O)CC.CCc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5C[C@H](C)N5CCCCC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1.CCc1nc(N2CCC3(CCN(Cc4ccc5c(cc(C#N)n5C[C@H](C)N5CCCCC5)c4C)C3)C2)c2cc(CC(F)(F)F)sc2n1.CCc1nc(N2CCC3(CCNC3)C2)c2cc(CC(F)(F)F)sc2n1.Cc1c(C=O)ccc2c1cc(C#N)n2C[C@H](C)N1CCCCC1.Cl.

What is the InChIKey of CID 159052706?

The InChIKey is KFMSYVVXFKWRNO-ARYMTTKSSA-N. The full InChI is InChI=1S/2C36H44F3N7S.C19H23N3O.C17H21F3N4S.C3H7OS.ClH/c2*1-4-32-41-33(30-17-28(18-36(37,38)39)47-34(30)42-32)45-15-11-35(23-45)10-14-43(22-35)21-26-8-9-31-29(25(26)3)16-27(19-40)46(31)20-24(2)44-12-6-5-7-13-44;1-14(21-8-4-3-5-9-21)12-22-17(11-20)10-18-15(2)16(13-23)6-7-19(18)22;1-2-13-22-14(24-6-4-16(10-24)3-5-21-9-16)12-7-11(8-17(18,19)20)25-15(12)23-13;1-3-5(2)4;/h2*8-9,16-17,24H,4-7,10-15,18,20-23H2,1-3H3;6-7,10,13-14H,3-5,8-9,12H2,1-2H3;7,21H,2-6,8-10H2,1H3;2-3H2,1H3;1H/q;;;;-1;/t2*24-,35?;14-;;;/m000.../s1.

What are the key properties of CID 159052706?

CID 159052706 has a molecular weight of 2135.19 g/mol, XLogP of 22.82, 24 rotatable bonds, 1 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159052706 is sourced from PubChem (CID 159052706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).