CID 157169570

C98H106F12N3O14PS4 — CID 157169570

IUPAC—
SMILESCCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1scc(-c3ccc(C(F)(F)F)cc3)c1C)CC2.CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1scc(-c3ccc(C(F)(F)F)cc3)c1C)CC2.Cc1c(-c2ccc(C(F)(F)F)cc2)csc1C(=O)O.Cc1c(-c2ccc(C(F)(F)F)cc2)csc1CN1CCc2ccc(OC(C)(C)C(=O)O)cc2CC1.OOO.P
InChIInChI=1S/2C29H32F3NO3S.C27H28F3NO3S.C13H9F3O2S.H2O3.H3P/c2*1-5-35-27(34)28(3,4)36-24-11-8-20-12-14-33(15-13-22(20)16-24)17-26-19(2)25(18-37-26)21-6-9-23(10-7-21)29(30,31)32;1-17-23(19-4-7-21(8-5-19)27(28,29)30)16-35-24(17)15-31-12-10-18-6-9-22(14-20(18)11-13-31)34-26(2,3)25(32)33;1-7-10(6-19-11(7)12(17)18)8-2-4-9(5-3-8)13(14,15)16;1-3-2;/h2*6-11,16,18H,5,12-15,17H2,1-4H3;4-9,14,16H,10-13,15H2,1-3H3,(H,32,33);2-6H,1H3,(H,17,18);1-2H;1H3
InChIKeyANHNSGZIAXRDPK-UHFFFAOYSA-N
MW1937.15 g/mol
LogP25.16
Rot. Bonds22

About CID 157169570

CID 157169570 (PubChem CID 157169570) has the molecular formula C98H106F12N3O14PS4 and a molecular weight of 1937.15 g/mol.

Molecular Properties

Compound NameCID 157169570
PubChem CID157169570
Molecular FormulaC98H106F12N3O14PS4
Molecular Weight1937.15 g/mol
Exact Mass1935.61
IUPAC Name—
SMILESCCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1scc(-c3ccc(C(F)(F)F)cc3)c1C)CC2.CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1scc(-c3ccc(C(F)(F)F)cc3)c1C)CC2.Cc1c(-c2ccc(C(F)(F)F)cc2)csc1C(=O)O.Cc1c(-c2ccc(C(F)(F)F)cc2)csc1CN1CCc2ccc(OC(C)(C)C(=O)O)cc2CC1.OOO.P
InChIInChI=1S/2C29H32F3NO3S.C27H28F3NO3S.C13H9F3O2S.H2O3.H3P/c2*1-5-35-27(34)28(3,4)36-24-11-8-20-12-14-33(15-13-22(20)16-24)17-26-19(2)25(18-37-26)21-6-9-23(10-7-21)29(30,31)32;1-17-23(19-4-7-21(8-5-19)27(28,29)30)16-35-24(17)15-31-12-10-18-6-9-22(14-20(18)11-13-31)34-26(2,3)25(32)33;1-7-10(6-19-11(7)12(17)18)8-2-4-9(5-3-8)13(14,15)16;1-3-2;/h2*6-11,16,18H,5,12-15,17H2,1-4H3;4-9,14,16H,10-13,15H2,1-3H3,(H,32,33);2-6H,1H3,(H,17,18);1-2H;1H3
InChIKeyANHNSGZIAXRDPK-UHFFFAOYSA-N
XLogP25.16
TPSA214.30 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds22
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001937.15
LogP ≤ 525.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 157169570?
The IUPAC name of CID 157169570 (CID 157169570) is not available.
What is the SMILES notation for CID 157169570?
The canonical SMILES for CID 157169570 is CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1scc(-c3ccc(C(F)(F)F)cc3)c1C)CC2.CCOC(=O)C(C)(C)Oc1ccc2c(c1)CCN(Cc1scc(-c3ccc(C(F)(F)F)cc3)c1C)CC2.Cc1c(-c2ccc(C(F)(F)F)cc2)csc1C(=O)O.Cc1c(-c2ccc(C(F)(F)F)cc2)csc1CN1CCc2ccc(OC(C)(C)C(=O)O)cc2CC1.OOO.P.
What is the InChIKey of CID 157169570?
The InChIKey is ANHNSGZIAXRDPK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C29H32F3NO3S.C27H28F3NO3S.C13H9F3O2S.H2O3.H3P/c2*1-5-35-27(34)28(3,4)36-24-11-8-20-12-14-33(15-13-22(20)16-24)17-26-19(2)25(18-37-26)21-6-9-23(10-7-21)29(30,31)32;1-17-23(19-4-7-21(8-5-19)27(28,29)30)16-35-24(17)15-31-12-10-18-6-9-22(14-20(18)11-13-31)34-26(2,3)25(32)33;1-7-10(6-19-11(7)12(17)18)8-2-4-9(5-3-8)13(14,15)16;1-3-2;/h2*6-11,16,18H,5,12-15,17H2,1-4H3;4-9,14,16H,10-13,15H2,1-3H3,(H,32,33);2-6H,1H3,(H,17,18);1-2H;1H3.
What are the key properties of CID 157169570?
CID 157169570 has a molecular weight of 1937.15 g/mol, XLogP of 25.16, 22 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157169570 is sourced from PubChem (CID 157169570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).