CID 158629817

C68H70BBrN16O11 — CID 158629817

IUPAC—
SMILESCN1C(=O)C2(CC3(CCCOC3)Oc3ccc(Br)cc32)N=C1N.CN1C(=O)[C@@]2(C[C@@]3(CCCOC3)Oc3ccc(-c4ccc5cn[nH]c5n4)cc32)N=C1N.CN1C(=O)[C@@]2(C[C@]3(CCCOC3)Oc3ccc(-c4ccc5cn[nH]c5c4)cc32)N=C1N.OB(O)c1ccc2cn[nH]c2c1
InChIInChI=1S/C23H23N5O3.C22H22N6O3.C16H18BrN3O3.C7H7BN2O2/c1-28-20(29)23(26-21(28)24)12-22(7-2-8-30-13-22)31-19-6-5-14(9-17(19)23)15-3-4-16-11-25-27-18(16)10-15;1-28-19(29)22(26-20(28)23)11-21(7-2-8-30-12-21)31-17-6-4-13(9-15(17)22)16-5-3-14-10-24-27-18(14)25-16;1-20-13(21)16(19-14(20)18)8-15(5-2-6-22-9-15)23-12-4-3-10(17)7-11(12)16;11-8(12)6-2-1-5-4-9-10-7(5)3-6/h3-6,9-11H,2,7-8,12-13H2,1H3,(H2,24,26)(H,25,27);3-6,9-10H,2,7-8,11-12H2,1H3,(H2,23,26)(H,24,25,27);3-4,7H,2,5-6,8-9H2,1H3,(H2,18,19);1-4,11-12H,(H,9,10)/t22-,23-;21-,22+;;/m01../s1
InChIKeyHZAXEXRQPKXORH-HUBGINEESA-N
MW1378.12 g/mol
LogP5.49
Rot. Bonds3

About CID 158629817

CID 158629817 (PubChem CID 158629817) has the molecular formula C68H70BBrN16O11 and a molecular weight of 1378.12 g/mol.

Molecular Properties

Compound NameCID 158629817
PubChem CID158629817
Molecular FormulaC68H70BBrN16O11
Molecular Weight1378.12 g/mol
Exact Mass1376.47
IUPAC Name—
SMILESCN1C(=O)C2(CC3(CCCOC3)Oc3ccc(Br)cc32)N=C1N.CN1C(=O)[C@@]2(C[C@@]3(CCCOC3)Oc3ccc(-c4ccc5cn[nH]c5n4)cc32)N=C1N.CN1C(=O)[C@@]2(C[C@]3(CCCOC3)Oc3ccc(-c4ccc5cn[nH]c5c4)cc32)N=C1N.OB(O)c1ccc2cn[nH]c2c1
InChIInChI=1S/C23H23N5O3.C22H22N6O3.C16H18BrN3O3.C7H7BN2O2/c1-28-20(29)23(26-21(28)24)12-22(7-2-8-30-13-22)31-19-6-5-14(9-17(19)23)15-3-4-16-11-25-27-18(16)10-15;1-28-19(29)22(26-20(28)23)11-21(7-2-8-30-12-21)31-17-6-4-13(9-15(17)22)16-5-3-14-10-24-27-18(14)25-16;1-20-13(21)16(19-14(20)18)8-15(5-2-6-22-9-15)23-12-4-3-10(17)7-11(12)16;11-8(12)6-2-1-5-4-9-10-7(5)3-6/h3-6,9-11H,2,7-8,12-13H2,1H3,(H2,24,26)(H,25,27);3-6,9-10H,2,7-8,11-12H2,1H3,(H2,23,26)(H,24,25,27);3-4,7H,2,5-6,8-9H2,1H3,(H2,18,19);1-4,11-12H,(H,9,10)/t22-,23-;21-,22+;;/m01../s1
InChIKeyHZAXEXRQPKXORH-HUBGINEESA-N
XLogP5.49
TPSA370.84 Ų
H-Bond Donors8
H-Bond Acceptors21
Rotatable Bonds3
Heavy Atoms97
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001378.12
LogP ≤ 55.49
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1021

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 158629817?
The IUPAC name of CID 158629817 (CID 158629817) is not available.
What is the SMILES notation for CID 158629817?
The canonical SMILES for CID 158629817 is CN1C(=O)C2(CC3(CCCOC3)Oc3ccc(Br)cc32)N=C1N.CN1C(=O)[C@@]2(C[C@@]3(CCCOC3)Oc3ccc(-c4ccc5cn[nH]c5n4)cc32)N=C1N.CN1C(=O)[C@@]2(C[C@]3(CCCOC3)Oc3ccc(-c4ccc5cn[nH]c5c4)cc32)N=C1N.OB(O)c1ccc2cn[nH]c2c1.
What is the InChIKey of CID 158629817?
The InChIKey is HZAXEXRQPKXORH-HUBGINEESA-N. The full InChI is InChI=1S/C23H23N5O3.C22H22N6O3.C16H18BrN3O3.C7H7BN2O2/c1-28-20(29)23(26-21(28)24)12-22(7-2-8-30-13-22)31-19-6-5-14(9-17(19)23)15-3-4-16-11-25-27-18(16)10-15;1-28-19(29)22(26-20(28)23)11-21(7-2-8-30-12-21)31-17-6-4-13(9-15(17)22)16-5-3-14-10-24-27-18(14)25-16;1-20-13(21)16(19-14(20)18)8-15(5-2-6-22-9-15)23-12-4-3-10(17)7-11(12)16;11-8(12)6-2-1-5-4-9-10-7(5)3-6/h3-6,9-11H,2,7-8,12-13H2,1H3,(H2,24,26)(H,25,27);3-6,9-10H,2,7-8,11-12H2,1H3,(H2,23,26)(H,24,25,27);3-4,7H,2,5-6,8-9H2,1H3,(H2,18,19);1-4,11-12H,(H,9,10)/t22-,23-;21-,22+;;/m01../s1.
What are the key properties of CID 158629817?
CID 158629817 has a molecular weight of 1378.12 g/mol, XLogP of 5.49, 3 rotatable bonds, 8 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158629817 is sourced from PubChem (CID 158629817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).