CID 160931269

C72H83BBrN9O17 — CID 160931269

IUPAC—
SMILESCN1C(=O)C2(CC3(CCCOC3)Oc3ccc(Br)cc32)N=C1N.COc1ccc(OC)c(-c2ccc3c(c2)[C@]2(C[C@@]4(CCCOC4)O3)N=C(N)N(C)C2=O)c1.COc1ccc(OC)c(-c2ccc3c(c2)[C@]2(C[C@]4(CCCOC4)O3)N=C(N)N(C)C2=O)c1.COc1ccc(OC)c(B(O)O)c1
InChIInChI=1S/2C24H27N3O5.C16H18BrN3O3.C8H11BO4/c2*1-27-21(28)24(26-22(27)25)13-23(9-4-10-31-14-23)32-20-7-5-15(11-18(20)24)17-12-16(29-2)6-8-19(17)30-3;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;1-12-6-3-4-8(13-2)7(5-6)9(10)11/h2*5-8,11-12H,4,9-10,13-14H2,1-3H3,(H2,25,26);3-4,7H,2,5-6,8-9H2,1H3,(H2,18,19);3-5,10-11H,1-2H3/t23-,24+;23-,24-;;/m10../s1
InChIKeySTHLTVWYYNHPFR-RYMQRPMASA-N
MW1437.22 g/mol
LogP6.52
Rot. Bonds9

About CID 160931269

CID 160931269 (PubChem CID 160931269) has the molecular formula C72H83BBrN9O17 and a molecular weight of 1437.22 g/mol.

Molecular Properties

Compound NameCID 160931269
PubChem CID160931269
Molecular FormulaC72H83BBrN9O17
Molecular Weight1437.22 g/mol
Exact Mass1435.52
IUPAC Name—
SMILESCN1C(=O)C2(CC3(CCCOC3)Oc3ccc(Br)cc32)N=C1N.COc1ccc(OC)c(-c2ccc3c(c2)[C@]2(C[C@@]4(CCCOC4)O3)N=C(N)N(C)C2=O)c1.COc1ccc(OC)c(-c2ccc3c(c2)[C@]2(C[C@]4(CCCOC4)O3)N=C(N)N(C)C2=O)c1.COc1ccc(OC)c(B(O)O)c1
InChIInChI=1S/2C24H27N3O5.C16H18BrN3O3.C8H11BO4/c2*1-27-21(28)24(26-22(27)25)13-23(9-4-10-31-14-23)32-20-7-5-15(11-18(20)24)17-12-16(29-2)6-8-19(17)30-3;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;1-12-6-3-4-8(13-2)7(5-6)9(10)11/h2*5-8,11-12H,4,9-10,13-14H2,1-3H3,(H2,25,26);3-4,7H,2,5-6,8-9H2,1H3,(H2,18,19);3-5,10-11H,1-2H3/t23-,24+;23-,24-;;/m10../s1
InChIKeySTHLTVWYYNHPFR-RYMQRPMASA-N
XLogP6.52
TPSA327.29 Ų
H-Bond Donors5
H-Bond Acceptors23
Rotatable Bonds9
Heavy Atoms100
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001437.22
LogP ≤ 56.52
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1023

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 160931269?
The IUPAC name of CID 160931269 (CID 160931269) is not available.
What is the SMILES notation for CID 160931269?
The canonical SMILES for CID 160931269 is CN1C(=O)C2(CC3(CCCOC3)Oc3ccc(Br)cc32)N=C1N.COc1ccc(OC)c(-c2ccc3c(c2)[C@]2(C[C@@]4(CCCOC4)O3)N=C(N)N(C)C2=O)c1.COc1ccc(OC)c(-c2ccc3c(c2)[C@]2(C[C@]4(CCCOC4)O3)N=C(N)N(C)C2=O)c1.COc1ccc(OC)c(B(O)O)c1.
What is the InChIKey of CID 160931269?
The InChIKey is STHLTVWYYNHPFR-RYMQRPMASA-N. The full InChI is InChI=1S/2C24H27N3O5.C16H18BrN3O3.C8H11BO4/c2*1-27-21(28)24(26-22(27)25)13-23(9-4-10-31-14-23)32-20-7-5-15(11-18(20)24)17-12-16(29-2)6-8-19(17)30-3;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;1-12-6-3-4-8(13-2)7(5-6)9(10)11/h2*5-8,11-12H,4,9-10,13-14H2,1-3H3,(H2,25,26);3-4,7H,2,5-6,8-9H2,1H3,(H2,18,19);3-5,10-11H,1-2H3/t23-,24+;23-,24-;;/m10../s1.
What are the key properties of CID 160931269?
CID 160931269 has a molecular weight of 1437.22 g/mol, XLogP of 6.52, 9 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160931269 is sourced from PubChem (CID 160931269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).