CID 165079966

C71H109F3N12O8S — CID 165079966

IUPAC—
SMILESC.CC.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4)[nH]c(=O)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccc(CO)cc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4)nc(OS(=O)(=O)C(F)(F)F)c3CC[C@@H]2[C@@H](C)C1=O.[H][3H].[H][3H]
InChIInChI=1S/C27H24N4O2.C21H17F3N4O4S.C20H18N4O2.C2H6.CH4.20H2/c1-16-21-9-8-20-23(18-6-4-17(15-32)5-7-18)30-26(19-10-12-29-13-11-19)31-25(20)27(21,2)14-22(28-3)24(16)33;1-11-14-5-4-13-17(20(14,2)10-15(25-3)16(11)29)27-18(12-6-8-26-9-7-12)28-19(13)32-33(30,31)21(22,23)24;1-11-14-5-4-13-17(20(14,2)10-15(21-3)16(11)25)23-18(24-19(13)26)12-6-8-22-9-7-12;1-2;;;;;;;;;;;;;;;;;;;;;/h4-7,10-14,16,21,32H,8-9,15H2,1-2H3;6-11,14H,4-5H2,1-2H3;6-11,14H,4-5H2,1-2H3,(H,23,24,26);1-2H3;1H4;20*1H/t16-,21-,27-;2*11-,14-,20-;;;;;;;;;;;;;;;;;;;;;;/m111....................../s1/i;;;;;18*1+2T;2*1+2
InChIKeyUYMHRWUJPAQWPK-IKHVEQMZSA-N
MW1424.10 g/mol
LogP17.41
Rot. Bonds7

About CID 165079966

CID 165079966 (PubChem CID 165079966) has the molecular formula C71H109F3N12O8S and a molecular weight of 1424.10 g/mol.

Molecular Properties

Compound NameCID 165079966
PubChem CID165079966
Molecular FormulaC71H109F3N12O8S
Molecular Weight1424.10 g/mol
Exact Mass1423.13
IUPAC Name—
SMILESC.CC.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4)[nH]c(=O)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccc(CO)cc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4)nc(OS(=O)(=O)C(F)(F)F)c3CC[C@@H]2[C@@H](C)C1=O.[H][3H].[H][3H]
InChIInChI=1S/C27H24N4O2.C21H17F3N4O4S.C20H18N4O2.C2H6.CH4.20H2/c1-16-21-9-8-20-23(18-6-4-17(15-32)5-7-18)30-26(19-10-12-29-13-11-19)31-25(20)27(21,2)14-22(28-3)24(16)33;1-11-14-5-4-13-17(20(14,2)10-15(25-3)16(11)29)27-18(12-6-8-26-9-7-12)28-19(13)32-33(30,31)21(22,23)24;1-11-14-5-4-13-17(20(14,2)10-15(21-3)16(11)25)23-18(24-19(13)26)12-6-8-22-9-7-12;1-2;;;;;;;;;;;;;;;;;;;;;/h4-7,10-14,16,21,32H,8-9,15H2,1-2H3;6-11,14H,4-5H2,1-2H3;6-11,14H,4-5H2,1-2H3,(H,23,24,26);1-2H3;1H4;20*1H/t16-,21-,27-;2*11-,14-,20-;;;;;;;;;;;;;;;;;;;;;;/m111....................../s1/i;;;;;18*1+2T;2*1+2
InChIKeyUYMHRWUJPAQWPK-IKHVEQMZSA-N
XLogP17.41
TPSA263.87 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms95
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001424.10
LogP ≤ 517.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 165079966?
The IUPAC name of CID 165079966 (CID 165079966) is not available.
What is the SMILES notation for CID 165079966?
The canonical SMILES for CID 165079966 is C.CC.[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[3H][3H].[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4)[nH]c(=O)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4)nc(-c4ccc(CO)cc4)c3CC[C@@H]2[C@@H](C)C1=O.[C-]#[N+]C1=C[C@@]2(C)c3nc(-c4ccncc4)nc(OS(=O)(=O)C(F)(F)F)c3CC[C@@H]2[C@@H](C)C1=O.[H][3H].[H][3H].
What is the InChIKey of CID 165079966?
The InChIKey is UYMHRWUJPAQWPK-IKHVEQMZSA-N. The full InChI is InChI=1S/C27H24N4O2.C21H17F3N4O4S.C20H18N4O2.C2H6.CH4.20H2/c1-16-21-9-8-20-23(18-6-4-17(15-32)5-7-18)30-26(19-10-12-29-13-11-19)31-25(20)27(21,2)14-22(28-3)24(16)33;1-11-14-5-4-13-17(20(14,2)10-15(25-3)16(11)29)27-18(12-6-8-26-9-7-12)28-19(13)32-33(30,31)21(22,23)24;1-11-14-5-4-13-17(20(14,2)10-15(21-3)16(11)25)23-18(24-19(13)26)12-6-8-22-9-7-12;1-2;;;;;;;;;;;;;;;;;;;;;/h4-7,10-14,16,21,32H,8-9,15H2,1-2H3;6-11,14H,4-5H2,1-2H3;6-11,14H,4-5H2,1-2H3,(H,23,24,26);1-2H3;1H4;20*1H/t16-,21-,27-;2*11-,14-,20-;;;;;;;;;;;;;;;;;;;;;;/m111....................../s1/i;;;;;18*1+2T;2*1+2.
What are the key properties of CID 165079966?
CID 165079966 has a molecular weight of 1424.10 g/mol, XLogP of 17.41, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165079966 is sourced from PubChem (CID 165079966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).