CID 161054821

C69H86B2Br2LiN9O11 — CID 161054821

IUPAC—
SMILESCC(C)OB(OC(C)C)OC(C)C.CN1C(=O)C2(CC3(CCCOC3)Oc3ccc(Br)cc32)N=C1N.Cc1ccc(C#N)cc1-c1ccc2c(c1)C1(CC3(CCCOC3)O2)N=C(N)N(C)C1=O.Cc1ccc(C#N)cc1B(O)O.Cc1ccc(C#N)cc1Br.[CH2-]CCC.[Li+]
InChIInChI=1S/C24H24N4O3.C16H18BrN3O3.C9H21BO3.C8H8BNO2.C8H6BrN.C4H9.Li/c1-15-4-5-16(12-25)10-18(15)17-6-7-20-19(11-17)24(21(29)28(2)22(26)27-24)13-23(31-20)8-3-9-30-14-23;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;1-7(2)11-10(12-8(3)4)13-9(5)6;1-6-2-3-7(5-10)4-8(6)9(11)12;1-6-2-3-7(5-10)4-8(6)9;1-3-4-2;/h4-7,10-11H,3,8-9,13-14H2,1-2H3,(H2,26,27);3-4,7H,2,5-6,8-9H2,1H3,(H2,18,19);7-9H,1-6H3;2-4,11-12H,1H3;2-4H,1H3;1,3-4H2,2H3;/q;;;;;-1;+1
InChIKeyKMOPGCBMKPXUOE-UHFFFAOYSA-N
MW1405.87 g/mol
LogP7.66
Rot. Bonds9

About CID 161054821

CID 161054821 (PubChem CID 161054821) has the molecular formula C69H86B2Br2LiN9O11 and a molecular weight of 1405.87 g/mol.

Molecular Properties

Compound NameCID 161054821
PubChem CID161054821
Molecular FormulaC69H86B2Br2LiN9O11
Molecular Weight1405.87 g/mol
Exact Mass1403.52
IUPAC Name—
SMILESCC(C)OB(OC(C)C)OC(C)C.CN1C(=O)C2(CC3(CCCOC3)Oc3ccc(Br)cc32)N=C1N.Cc1ccc(C#N)cc1-c1ccc2c(c1)C1(CC3(CCCOC3)O2)N=C(N)N(C)C1=O.Cc1ccc(C#N)cc1B(O)O.Cc1ccc(C#N)cc1Br.[CH2-]CCC.[Li+]
InChIInChI=1S/C24H24N4O3.C16H18BrN3O3.C9H21BO3.C8H8BNO2.C8H6BrN.C4H9.Li/c1-15-4-5-16(12-25)10-18(15)17-6-7-20-19(11-17)24(21(29)28(2)22(26)27-24)13-23(31-20)8-3-9-30-14-23;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;1-7(2)11-10(12-8(3)4)13-9(5)6;1-6-2-3-7(5-10)4-8(6)9(11)12;1-6-2-3-7(5-10)4-8(6)9;1-3-4-2;/h4-7,10-11H,3,8-9,13-14H2,1-2H3,(H2,26,27);3-4,7H,2,5-6,8-9H2,1H3,(H2,18,19);7-9H,1-6H3;2-4,11-12H,1H3;2-4H,1H3;1,3-4H2,2H3;/q;;;;;-1;+1
InChIKeyKMOPGCBMKPXUOE-UHFFFAOYSA-N
XLogP7.66
TPSA293.82 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds9
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001405.87
LogP ≤ 57.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161054821?
The IUPAC name of CID 161054821 (CID 161054821) is not available.
What is the SMILES notation for CID 161054821?
The canonical SMILES for CID 161054821 is CC(C)OB(OC(C)C)OC(C)C.CN1C(=O)C2(CC3(CCCOC3)Oc3ccc(Br)cc32)N=C1N.Cc1ccc(C#N)cc1-c1ccc2c(c1)C1(CC3(CCCOC3)O2)N=C(N)N(C)C1=O.Cc1ccc(C#N)cc1B(O)O.Cc1ccc(C#N)cc1Br.[CH2-]CCC.[Li+].
What is the InChIKey of CID 161054821?
The InChIKey is KMOPGCBMKPXUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O3.C16H18BrN3O3.C9H21BO3.C8H8BNO2.C8H6BrN.C4H9.Li/c1-15-4-5-16(12-25)10-18(15)17-6-7-20-19(11-17)24(21(29)28(2)22(26)27-24)13-23(31-20)8-3-9-30-14-23;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;1-7(2)11-10(12-8(3)4)13-9(5)6;1-6-2-3-7(5-10)4-8(6)9(11)12;1-6-2-3-7(5-10)4-8(6)9;1-3-4-2;/h4-7,10-11H,3,8-9,13-14H2,1-2H3,(H2,26,27);3-4,7H,2,5-6,8-9H2,1H3,(H2,18,19);7-9H,1-6H3;2-4,11-12H,1H3;2-4H,1H3;1,3-4H2,2H3;/q;;;;;-1;+1.
What are the key properties of CID 161054821?
CID 161054821 has a molecular weight of 1405.87 g/mol, XLogP of 7.66, 9 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161054821 is sourced from PubChem (CID 161054821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).