CID 160996746

C39H61B15Cl3N12O6 — CID 160996746

IUPAC—
SMILESC.C.C[C@@H](O)[C@H]1CN(C)C(=O)N1c1ccnc(Cl)n1.C[C@@H](OC(C)(C)C)[C@H]1CN(C)C(=O)N1c1ccnc(Cl)n1.C[C@@H](OC(C)(C)C)[C@H]1CNC(=O)N1c1ccnc(Cl)n1.[B][B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C14H21ClN4O2.C13H19ClN4O2.C10H13ClN4O2.2CH4.B15/c1-9(21-14(2,3)4)10-8-18(5)13(20)19(10)11-6-7-16-12(15)17-11;1-8(20-13(2,3)4)9-7-16-12(19)18(9)10-5-6-15-11(14)17-10;1-6(16)7-5-14(2)10(17)15(7)8-3-4-12-9(11)13-8;;;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5/h6-7,9-10H,8H2,1-5H3;5-6,8-9H,7H2,1-4H3,(H,16,19);3-4,6-7,16H,5H2,1-2H3;2*1H4;/t9-,10-;8-,9-;6-,7-;;;/m111.../s1
InChIKeyQGBFURHEKFVDPS-CYQSCVTJSA-N
MW1062.53 g/mol
LogP1.12
Rot. Bonds14

About CID 160996746

CID 160996746 (PubChem CID 160996746) has the molecular formula C39H61B15Cl3N12O6 and a molecular weight of 1062.53 g/mol.

Molecular Properties

Compound NameCID 160996746
PubChem CID160996746
Molecular FormulaC39H61B15Cl3N12O6
Molecular Weight1062.53 g/mol
Exact Mass1063.53
IUPAC Name—
SMILESC.C.C[C@@H](O)[C@H]1CN(C)C(=O)N1c1ccnc(Cl)n1.C[C@@H](OC(C)(C)C)[C@H]1CN(C)C(=O)N1c1ccnc(Cl)n1.C[C@@H](OC(C)(C)C)[C@H]1CNC(=O)N1c1ccnc(Cl)n1.[B][B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B]
InChIInChI=1S/C14H21ClN4O2.C13H19ClN4O2.C10H13ClN4O2.2CH4.B15/c1-9(21-14(2,3)4)10-8-18(5)13(20)19(10)11-6-7-16-12(15)17-11;1-8(20-13(2,3)4)9-7-16-12(19)18(9)10-5-6-15-11(14)17-10;1-6(16)7-5-14(2)10(17)15(7)8-3-4-12-9(11)13-8;;;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5/h6-7,9-10H,8H2,1-5H3;5-6,8-9H,7H2,1-4H3,(H,16,19);3-4,6-7,16H,5H2,1-2H3;2*1H4;/t9-,10-;8-,9-;6-,7-;;;/m111.../s1
InChIKeyQGBFURHEKFVDPS-CYQSCVTJSA-N
XLogP1.12
TPSA195.47 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001062.53
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160996746?
The IUPAC name of CID 160996746 (CID 160996746) is not available.
What is the SMILES notation for CID 160996746?
The canonical SMILES for CID 160996746 is C.C.C[C@@H](O)[C@H]1CN(C)C(=O)N1c1ccnc(Cl)n1.C[C@@H](OC(C)(C)C)[C@H]1CN(C)C(=O)N1c1ccnc(Cl)n1.C[C@@H](OC(C)(C)C)[C@H]1CNC(=O)N1c1ccnc(Cl)n1.[B][B]B([B])B(B([B])[B])B(B([B])[B])B([B])[B].
What is the InChIKey of CID 160996746?
The InChIKey is QGBFURHEKFVDPS-CYQSCVTJSA-N. The full InChI is InChI=1S/C14H21ClN4O2.C13H19ClN4O2.C10H13ClN4O2.2CH4.B15/c1-9(21-14(2,3)4)10-8-18(5)13(20)19(10)11-6-7-16-12(15)17-11;1-8(20-13(2,3)4)9-7-16-12(19)18(9)10-5-6-15-11(14)17-10;1-6(16)7-5-14(2)10(17)15(7)8-3-4-12-9(11)13-8;;;1-9-13(8)15(12(6)7)14(10(2)3)11(4)5/h6-7,9-10H,8H2,1-5H3;5-6,8-9H,7H2,1-4H3,(H,16,19);3-4,6-7,16H,5H2,1-2H3;2*1H4;/t9-,10-;8-,9-;6-,7-;;;/m111.../s1.
What are the key properties of CID 160996746?
CID 160996746 has a molecular weight of 1062.53 g/mol, XLogP of 1.12, 14 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160996746 is sourced from PubChem (CID 160996746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).