CID 160937837

C81H93BF5I6N16O5 — CID 160937837

IUPAC—
SMILESC.C.CC(=O)c1c(I)ccnc1F.CC(O)c1c(I)ccnc1F.CC(O)c1c(I)ccnc1F.CCC(C)(CN)c1cccc(-c2ccnc3n[nH]c(C)c23)c1.CCC(C)(CNC(=O)OC(C)(C)C)c1cccc(-c2ccnc3n[nH]c(C)c23)c1.Cc1[nH]nc2nccc(I)c12.Fc1ncccc1I.Fc1ncccc1I.[B].[H][2H]
InChIInChI=1S/C23H30N4O2.C18H22N4.2C7H7FINO.C7H5FINO.C7H6IN3.2C5H3FIN.2CH4.B.H2/c1-7-23(6,14-25-21(28)29-22(3,4)5)17-10-8-9-16(13-17)18-11-12-24-20-19(18)15(2)26-27-20;1-4-18(3,11-19)14-7-5-6-13(10-14)15-8-9-20-17-16(15)12(2)21-22-17;3*1-4(11)6-5(9)2-3-10-7(6)8;1-4-6-5(8)2-3-9-7(6)11-10-4;2*6-5-4(7)2-1-3-8-5;;;;/h8-13H,7,14H2,1-6H3,(H,25,28)(H,24,26,27);5-10H,4,11,19H2,1-3H3,(H,20,21,22);2*2-4,11H,1H3;2-3H,1H3;2-3H,1H3,(H,9,10,11);2*1-3H;2*1H4;;1H/i;;;;;;;;;;;1+1
InChIKeySTMRDCOHUCPQSA-KBXBZICCSA-N
MW2238.97 g/mol
LogP21.13
Rot. Bonds12

About CID 160937837

CID 160937837 (PubChem CID 160937837) has the molecular formula C81H93BF5I6N16O5 and a molecular weight of 2238.97 g/mol.

Molecular Properties

Compound NameCID 160937837
PubChem CID160937837
Molecular FormulaC81H93BF5I6N16O5
Molecular Weight2238.97 g/mol
Exact Mass2238.19
IUPAC Name—
SMILESC.C.CC(=O)c1c(I)ccnc1F.CC(O)c1c(I)ccnc1F.CC(O)c1c(I)ccnc1F.CCC(C)(CN)c1cccc(-c2ccnc3n[nH]c(C)c23)c1.CCC(C)(CNC(=O)OC(C)(C)C)c1cccc(-c2ccnc3n[nH]c(C)c23)c1.Cc1[nH]nc2nccc(I)c12.Fc1ncccc1I.Fc1ncccc1I.[B].[H][2H]
InChIInChI=1S/C23H30N4O2.C18H22N4.2C7H7FINO.C7H5FINO.C7H6IN3.2C5H3FIN.2CH4.B.H2/c1-7-23(6,14-25-21(28)29-22(3,4)5)17-10-8-9-16(13-17)18-11-12-24-20-19(18)15(2)26-27-20;1-4-18(3,11-19)14-7-5-6-13(10-14)15-8-9-20-17-16(15)12(2)21-22-17;3*1-4(11)6-5(9)2-3-10-7(6)8;1-4-6-5(8)2-3-9-7(6)11-10-4;2*6-5-4(7)2-1-3-8-5;;;;/h8-13H,7,14H2,1-6H3,(H,25,28)(H,24,26,27);5-10H,4,11,19H2,1-3H3,(H,20,21,22);2*2-4,11H,1H3;2-3H,1H3;2-3H,1H3,(H,9,10,11);2*1-3H;2*1H4;;1H/i;;;;;;;;;;;1+1
InChIKeySTMRDCOHUCPQSA-KBXBZICCSA-N
XLogP21.13
TPSA311.04 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms114
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002238.97
LogP ≤ 521.13
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 160937837?
The IUPAC name of CID 160937837 (CID 160937837) is not available.
What is the SMILES notation for CID 160937837?
The canonical SMILES for CID 160937837 is C.C.CC(=O)c1c(I)ccnc1F.CC(O)c1c(I)ccnc1F.CC(O)c1c(I)ccnc1F.CCC(C)(CN)c1cccc(-c2ccnc3n[nH]c(C)c23)c1.CCC(C)(CNC(=O)OC(C)(C)C)c1cccc(-c2ccnc3n[nH]c(C)c23)c1.Cc1[nH]nc2nccc(I)c12.Fc1ncccc1I.Fc1ncccc1I.[B].[H][2H].
What is the InChIKey of CID 160937837?
The InChIKey is STMRDCOHUCPQSA-KBXBZICCSA-N. The full InChI is InChI=1S/C23H30N4O2.C18H22N4.2C7H7FINO.C7H5FINO.C7H6IN3.2C5H3FIN.2CH4.B.H2/c1-7-23(6,14-25-21(28)29-22(3,4)5)17-10-8-9-16(13-17)18-11-12-24-20-19(18)15(2)26-27-20;1-4-18(3,11-19)14-7-5-6-13(10-14)15-8-9-20-17-16(15)12(2)21-22-17;3*1-4(11)6-5(9)2-3-10-7(6)8;1-4-6-5(8)2-3-9-7(6)11-10-4;2*6-5-4(7)2-1-3-8-5;;;;/h8-13H,7,14H2,1-6H3,(H,25,28)(H,24,26,27);5-10H,4,11,19H2,1-3H3,(H,20,21,22);2*2-4,11H,1H3;2-3H,1H3;2-3H,1H3,(H,9,10,11);2*1-3H;2*1H4;;1H/i;;;;;;;;;;;1+1.
What are the key properties of CID 160937837?
CID 160937837 has a molecular weight of 2238.97 g/mol, XLogP of 21.13, 12 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160937837 is sourced from PubChem (CID 160937837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).