CID 157201873

C85H99Cl5F9K2N29O14S3 — CID 157201873

IUPAC—
SMILESCC(NC(=O)c1ncnc2[nH]ncc12)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1ncnc2c1cnn2CCN1CCOCC1)c1ncc(C(=O)N(CCN2CCOCC2)c2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1ncnc2nn(CCN3CCOCC3)cc12)c1ncc(C(=O)N(CCN2CCOCC2)c2cc(C(F)(F)F)c(Cl)cn2)s1.Cl.ClCCN1CCOCC1.O=CO[O-].[2H][2H].[2H][2H].[H-].[K+].[K+]
InChIInChI=1S/2C30H34ClF3N10O4S.C18H12ClF3N8O2S.C6H12ClNO.CH2O3.ClH.2K.2H2.H/c1-19(39-27(45)25-20-17-43(40-26(20)38-18-37-25)4-2-41-6-10-47-11-7-41)28-36-16-23(49-28)29(46)44(5-3-42-8-12-48-13-9-42)24-14-21(30(32,33)34)22(31)15-35-24;1-19(40-27(45)25-20-15-39-44(26(20)38-18-37-25)5-3-42-8-12-48-13-9-42)28-36-17-23(49-28)29(46)43(4-2-41-6-10-47-11-7-41)24-14-21(30(32,33)34)22(31)16-35-24;1-7(28-16(32)13-8-3-27-30-14(8)26-6-25-13)17-24-5-11(33-17)15(31)29-12-2-9(18(20,21)22)10(19)4-23-12;7-1-2-8-3-5-9-6-4-8;2-1-4-3;;;;;;/h14-19H,2-13H2,1H3,(H,39,45);14-19H,2-13H2,1H3,(H,40,45);2-7H,1H3,(H,28,32)(H,23,29,31)(H,25,26,27,30);1-6H2;1,3H;1H;;;2*1H;/q;;;;;;2*+1;;;-1/p-1/i;;;;;;;;2*1+1D;
InChIKeyVZDXNNCAZVVTQV-VPZCRNDDSA-M
MW2277.58 g/mol
LogP3.95
Rot. Bonds30

About CID 157201873

CID 157201873 (PubChem CID 157201873) has the molecular formula C85H99Cl5F9K2N29O14S3 and a molecular weight of 2277.58 g/mol.

Molecular Properties

Compound NameCID 157201873
PubChem CID157201873
Molecular FormulaC85H99Cl5F9K2N29O14S3
Molecular Weight2277.58 g/mol
Exact Mass2273.49
IUPAC Name—
SMILESCC(NC(=O)c1ncnc2[nH]ncc12)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1ncnc2c1cnn2CCN1CCOCC1)c1ncc(C(=O)N(CCN2CCOCC2)c2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1ncnc2nn(CCN3CCOCC3)cc12)c1ncc(C(=O)N(CCN2CCOCC2)c2cc(C(F)(F)F)c(Cl)cn2)s1.Cl.ClCCN1CCOCC1.O=CO[O-].[2H][2H].[2H][2H].[H-].[K+].[K+]
InChIInChI=1S/2C30H34ClF3N10O4S.C18H12ClF3N8O2S.C6H12ClNO.CH2O3.ClH.2K.2H2.H/c1-19(39-27(45)25-20-17-43(40-26(20)38-18-37-25)4-2-41-6-10-47-11-7-41)28-36-16-23(49-28)29(46)44(5-3-42-8-12-48-13-9-42)24-14-21(30(32,33)34)22(31)15-35-24;1-19(40-27(45)25-20-15-39-44(26(20)38-18-37-25)5-3-42-8-12-48-13-9-42)28-36-17-23(49-28)29(46)43(4-2-41-6-10-47-11-7-41)24-14-21(30(32,33)34)22(31)16-35-24;1-7(28-16(32)13-8-3-27-30-14(8)26-6-25-13)17-24-5-11(33-17)15(31)29-12-2-9(18(20,21)22)10(19)4-23-12;7-1-2-8-3-5-9-6-4-8;2-1-4-3;;;;;;/h14-19H,2-13H2,1H3,(H,39,45);14-19H,2-13H2,1H3,(H,40,45);2-7H,1H3,(H,28,32)(H,23,29,31)(H,25,26,27,30);1-6H2;1,3H;1H;;;2*1H;/q;;;;;;2*+1;;;-1/p-1/i;;;;;;;;2*1+1D;
InChIKeyVZDXNNCAZVVTQV-VPZCRNDDSA-M
XLogP3.95
TPSA487.73 Ų
H-Bond Donors5
H-Bond Acceptors39
Rotatable Bonds30
Heavy Atoms147
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002277.58
LogP ≤ 53.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1039

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of CID 157201873?
The IUPAC name of CID 157201873 (CID 157201873) is not available.
What is the SMILES notation for CID 157201873?
The canonical SMILES for CID 157201873 is CC(NC(=O)c1ncnc2[nH]ncc12)c1ncc(C(=O)Nc2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1ncnc2c1cnn2CCN1CCOCC1)c1ncc(C(=O)N(CCN2CCOCC2)c2cc(C(F)(F)F)c(Cl)cn2)s1.CC(NC(=O)c1ncnc2nn(CCN3CCOCC3)cc12)c1ncc(C(=O)N(CCN2CCOCC2)c2cc(C(F)(F)F)c(Cl)cn2)s1.Cl.ClCCN1CCOCC1.O=CO[O-].[2H][2H].[2H][2H].[H-].[K+].[K+].
What is the InChIKey of CID 157201873?
The InChIKey is VZDXNNCAZVVTQV-VPZCRNDDSA-M. The full InChI is InChI=1S/2C30H34ClF3N10O4S.C18H12ClF3N8O2S.C6H12ClNO.CH2O3.ClH.2K.2H2.H/c1-19(39-27(45)25-20-17-43(40-26(20)38-18-37-25)4-2-41-6-10-47-11-7-41)28-36-16-23(49-28)29(46)44(5-3-42-8-12-48-13-9-42)24-14-21(30(32,33)34)22(31)15-35-24;1-19(40-27(45)25-20-15-39-44(26(20)38-18-37-25)5-3-42-8-12-48-13-9-42)28-36-17-23(49-28)29(46)43(4-2-41-6-10-47-11-7-41)24-14-21(30(32,33)34)22(31)16-35-24;1-7(28-16(32)13-8-3-27-30-14(8)26-6-25-13)17-24-5-11(33-17)15(31)29-12-2-9(18(20,21)22)10(19)4-23-12;7-1-2-8-3-5-9-6-4-8;2-1-4-3;;;;;;/h14-19H,2-13H2,1H3,(H,39,45);14-19H,2-13H2,1H3,(H,40,45);2-7H,1H3,(H,28,32)(H,23,29,31)(H,25,26,27,30);1-6H2;1,3H;1H;;;2*1H;/q;;;;;;2*+1;;;-1/p-1/i;;;;;;;;2*1+1D;.
What are the key properties of CID 157201873?
CID 157201873 has a molecular weight of 2277.58 g/mol, XLogP of 3.95, 30 rotatable bonds, 5 hydrogen bond donors, and 39 hydrogen bond acceptors.
Where does this data come from?
All data for CID 157201873 is sourced from PubChem (CID 157201873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).