CID 158986386

C66H83BBr3N19O5 — CID 158986386

IUPAC—
SMILESC1NCC2COCC12.CC(C)(O)C(C)(C)O.Nc1nc2cc(-c3ccn[nH]3)ccc2c2cn(CCN3CC4COCC4C3)nc12.Nc1nc2cc(Br)ccc2c2cn(CCBr)nc12.Nc1nc2cc(Br)ccc2c2cn(CCN3CC4COCC4C3)nc12.[H]/N=C([B])/C=C\N
InChIInChI=1S/C21H23N7O.C18H20BrN5O.C12H10Br2N4.C6H11NO.C6H14O2.C3H5BN2/c22-21-20-17(16-2-1-13(7-19(16)24-21)18-3-4-23-25-18)10-28(26-20)6-5-27-8-14-11-29-12-15(14)9-27;19-13-1-2-14-15-8-24(22-17(15)18(20)21-16(14)5-13)4-3-23-6-11-9-25-10-12(11)7-23;13-3-4-18-6-9-8-2-1-7(14)5-10(8)16-12(15)11(9)17-18;1-5-3-8-4-6(5)2-7-1;1-5(2,7)6(3,4)8;4-3(6)1-2-5/h1-4,7,10,14-15H,5-6,8-9,11-12H2,(H2,22,24)(H,23,25);1-2,5,8,11-12H,3-4,6-7,9-10H2,(H2,20,21);1-2,5-6H,3-4H2,(H2,15,16);5-7H,1-4H2;7-8H,1-4H3;1-2,6H,5H2/b;;;;;2-1-,6-3-
InChIKeySAKIKEAPVWDOHF-ZDVIDESRSA-N
MW1473.04 g/mol
LogP7.95
Rot. Bonds11

About CID 158986386

CID 158986386 (PubChem CID 158986386) has the molecular formula C66H83BBr3N19O5 and a molecular weight of 1473.04 g/mol.

Molecular Properties

Compound NameCID 158986386
PubChem CID158986386
Molecular FormulaC66H83BBr3N19O5
Molecular Weight1473.04 g/mol
Exact Mass1469.45
IUPAC Name—
SMILESC1NCC2COCC12.CC(C)(O)C(C)(C)O.Nc1nc2cc(-c3ccn[nH]3)ccc2c2cn(CCN3CC4COCC4C3)nc12.Nc1nc2cc(Br)ccc2c2cn(CCBr)nc12.Nc1nc2cc(Br)ccc2c2cn(CCN3CC4COCC4C3)nc12.[H]/N=C([B])/C=C\N
InChIInChI=1S/C21H23N7O.C18H20BrN5O.C12H10Br2N4.C6H11NO.C6H14O2.C3H5BN2/c22-21-20-17(16-2-1-13(7-19(16)24-21)18-3-4-23-25-18)10-28(26-20)6-5-27-8-14-11-29-12-15(14)9-27;19-13-1-2-14-15-8-24(22-17(15)18(20)21-16(14)5-13)4-3-23-6-11-9-25-10-12(11)7-23;13-3-4-18-6-9-8-2-1-7(14)5-10(8)16-12(15)11(9)17-18;1-5-3-8-4-6(5)2-7-1;1-5(2,7)6(3,4)8;4-3(6)1-2-5/h1-4,7,10,14-15H,5-6,8-9,11-12H2,(H2,22,24)(H,23,25);1-2,5,8,11-12H,3-4,6-7,9-10H2,(H2,20,21);1-2,5-6H,3-4H2,(H2,15,16);5-7H,1-4H2;7-8H,1-4H3;1-2,6H,5H2/b;;;;;2-1-,6-3-
InChIKeySAKIKEAPVWDOHF-ZDVIDESRSA-N
XLogP7.95
TPSA335.40 Ų
H-Bond Donors9
H-Bond Acceptors23
Rotatable Bonds11
Heavy Atoms94
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001473.04
LogP ≤ 57.95
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158986386?
The IUPAC name of CID 158986386 (CID 158986386) is not available.
What is the SMILES notation for CID 158986386?
The canonical SMILES for CID 158986386 is C1NCC2COCC12.CC(C)(O)C(C)(C)O.Nc1nc2cc(-c3ccn[nH]3)ccc2c2cn(CCN3CC4COCC4C3)nc12.Nc1nc2cc(Br)ccc2c2cn(CCBr)nc12.Nc1nc2cc(Br)ccc2c2cn(CCN3CC4COCC4C3)nc12.[H]/N=C([B])/C=C\N.
What is the InChIKey of CID 158986386?
The InChIKey is SAKIKEAPVWDOHF-ZDVIDESRSA-N. The full InChI is InChI=1S/C21H23N7O.C18H20BrN5O.C12H10Br2N4.C6H11NO.C6H14O2.C3H5BN2/c22-21-20-17(16-2-1-13(7-19(16)24-21)18-3-4-23-25-18)10-28(26-20)6-5-27-8-14-11-29-12-15(14)9-27;19-13-1-2-14-15-8-24(22-17(15)18(20)21-16(14)5-13)4-3-23-6-11-9-25-10-12(11)7-23;13-3-4-18-6-9-8-2-1-7(14)5-10(8)16-12(15)11(9)17-18;1-5-3-8-4-6(5)2-7-1;1-5(2,7)6(3,4)8;4-3(6)1-2-5/h1-4,7,10,14-15H,5-6,8-9,11-12H2,(H2,22,24)(H,23,25);1-2,5,8,11-12H,3-4,6-7,9-10H2,(H2,20,21);1-2,5-6H,3-4H2,(H2,15,16);5-7H,1-4H2;7-8H,1-4H3;1-2,6H,5H2/b;;;;;2-1-,6-3-.
What are the key properties of CID 158986386?
CID 158986386 has a molecular weight of 1473.04 g/mol, XLogP of 7.95, 11 rotatable bonds, 9 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158986386 is sourced from PubChem (CID 158986386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).