CID 158385207

C69H103F3N12O8S — CID 158385207

IUPAC—
SMILESC.[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.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;;;;;;;;;;;;;;;;;;;;;/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);1H4;20*1H/t16-,21-,27-;2*11-,14-,20-;;;;;;;;;;;;;;;;;;;;;/m111...................../s1/i;;;;18*1+2T;2*1+2
InChIKeyGWHAQTYGDQVRAP-ZHXWTSJKSA-N
MW1394.03 g/mol
LogP16.38
Rot. Bonds7

About CID 158385207

CID 158385207 (PubChem CID 158385207) has the molecular formula C69H103F3N12O8S and a molecular weight of 1394.03 g/mol.

Molecular Properties

Compound NameCID 158385207
PubChem CID158385207
Molecular FormulaC69H103F3N12O8S
Molecular Weight1394.03 g/mol
Exact Mass1393.08
IUPAC Name—
SMILESC.[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.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;;;;;;;;;;;;;;;;;;;;;/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);1H4;20*1H/t16-,21-,27-;2*11-,14-,20-;;;;;;;;;;;;;;;;;;;;;/m111...................../s1/i;;;;18*1+2T;2*1+2
InChIKeyGWHAQTYGDQVRAP-ZHXWTSJKSA-N
XLogP16.38
TPSA263.87 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001394.03
LogP ≤ 516.38
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 158385207?
The IUPAC name of CID 158385207 (CID 158385207) is not available.
What is the SMILES notation for CID 158385207?
The canonical SMILES for CID 158385207 is C.[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 158385207?
The InChIKey is GWHAQTYGDQVRAP-ZHXWTSJKSA-N. The full InChI is InChI=1S/C27H24N4O2.C21H17F3N4O4S.C20H18N4O2.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;;;;;;;;;;;;;;;;;;;;;/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);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 158385207?
CID 158385207 has a molecular weight of 1394.03 g/mol, XLogP of 16.38, 7 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158385207 is sourced from PubChem (CID 158385207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).