CID 158258410

C62H75BClIN9O4 — CID 158258410

IUPAC—
SMILESC.C.C.CC(C)(C)OC(=O)n1cc(I)c2cccnc21.CC1(C)O[B]OC1(C)C.CCN(CC)CC.Clc1ccnc2nc(-c3ccccc3)ccc12.c1ccc(-c2cc(-c3c[nH]c4ncccc34)c3cccnc3n2)cc1
InChIInChI=1S/C21H14N4.C14H9ClN2.C12H13IN2O2.C6H12BO2.C6H15N.3CH4/c1-2-6-14(7-3-1)19-12-17(15-8-4-11-23-21(15)25-19)18-13-24-20-16(18)9-5-10-22-20;15-12-8-9-16-14-11(12)6-7-13(17-14)10-4-2-1-3-5-10;1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15;1-5(2)6(3,4)9-7-8-5;1-4-7(5-2)6-3;;;/h1-13H,(H,22,24);1-9H;4-7H,1-3H3;1-4H3;4-6H2,1-3H3;3*1H4
InChIKeyRURYAXZQDJOJMJ-UHFFFAOYSA-N
MW1183.51 g/mol
LogP16.60
Rot. Bonds6

About CID 158258410

CID 158258410 (PubChem CID 158258410) has the molecular formula C62H75BClIN9O4 and a molecular weight of 1183.51 g/mol.

Molecular Properties

Compound NameCID 158258410
PubChem CID158258410
Molecular FormulaC62H75BClIN9O4
Molecular Weight1183.51 g/mol
Exact Mass1182.48
IUPAC Name—
SMILESC.C.C.CC(C)(C)OC(=O)n1cc(I)c2cccnc21.CC1(C)O[B]OC1(C)C.CCN(CC)CC.Clc1ccnc2nc(-c3ccccc3)ccc12.c1ccc(-c2cc(-c3c[nH]c4ncccc34)c3cccnc3n2)cc1
InChIInChI=1S/C21H14N4.C14H9ClN2.C12H13IN2O2.C6H12BO2.C6H15N.3CH4/c1-2-6-14(7-3-1)19-12-17(15-8-4-11-23-21(15)25-19)18-13-24-20-16(18)9-5-10-22-20;15-12-8-9-16-14-11(12)6-7-13(17-14)10-4-2-1-3-5-10;1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15;1-5(2)6(3,4)9-7-8-5;1-4-7(5-2)6-3;;;/h1-13H,(H,22,24);1-9H;4-7H,1-3H3;1-4H3;4-6H2,1-3H3;3*1H4
InChIKeyRURYAXZQDJOJMJ-UHFFFAOYSA-N
XLogP16.60
TPSA146.06 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms78
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001183.51
LogP ≤ 516.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'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 158258410?
The IUPAC name of CID 158258410 (CID 158258410) is not available.
What is the SMILES notation for CID 158258410?
The canonical SMILES for CID 158258410 is C.C.C.CC(C)(C)OC(=O)n1cc(I)c2cccnc21.CC1(C)O[B]OC1(C)C.CCN(CC)CC.Clc1ccnc2nc(-c3ccccc3)ccc12.c1ccc(-c2cc(-c3c[nH]c4ncccc34)c3cccnc3n2)cc1.
What is the InChIKey of CID 158258410?
The InChIKey is RURYAXZQDJOJMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N4.C14H9ClN2.C12H13IN2O2.C6H12BO2.C6H15N.3CH4/c1-2-6-14(7-3-1)19-12-17(15-8-4-11-23-21(15)25-19)18-13-24-20-16(18)9-5-10-22-20;15-12-8-9-16-14-11(12)6-7-13(17-14)10-4-2-1-3-5-10;1-12(2,3)17-11(16)15-7-9(13)8-5-4-6-14-10(8)15;1-5(2)6(3,4)9-7-8-5;1-4-7(5-2)6-3;;;/h1-13H,(H,22,24);1-9H;4-7H,1-3H3;1-4H3;4-6H2,1-3H3;3*1H4.
What are the key properties of CID 158258410?
CID 158258410 has a molecular weight of 1183.51 g/mol, XLogP of 16.60, 6 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158258410 is sourced from PubChem (CID 158258410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).