CID 161274220

C91H90BCl5N25O12 — CID 161274220

IUPAC—
SMILESCC(C)(C)OC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.CC(C)(C)OC(=O)Nc1cccc(N2C(=O)Cc3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)Cl.CN(C)C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.Nc1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.O[B]Oc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN7O2.C22H21ClN6O3.C17H13ClN6O.C17H19N5O3.C6H5BClO2.C6H10ClNO/c1-29(2)12-4-7-19(32)28-16-5-3-6-18(13-16)31-22-20(21(25)26-14-27-22)30(23(31)33)17-10-8-15(24)9-11-17;1-22(2,3)32-20(30)27-14-5-4-6-16(11-14)29-19-17(18(24)25-12-26-19)28(21(29)31)15-9-7-13(23)8-10-15;18-10-4-6-12(7-5-10)23-14-15(20)21-9-22-16(14)24(17(23)25)13-3-1-2-11(19)8-13;1-17(2,3)25-16(24)21-10-5-4-6-11(7-10)22-13(23)8-12-14(18)19-9-20-15(12)22;8-5-1-3-6(4-2-5)10-7-9;1-8(2)5-3-4-6(7)9/h3-11,13-14H,12H2,1-2H3,(H,28,32)(H2,25,26,27);4-12H,1-3H3,(H,27,30)(H2,24,25,26);1-9H,19H2,(H2,20,21,22);4-7,9H,8H2,1-3H3,(H,21,24)(H2,18,19,20);1-4,9H;3-4H,5H2,1-2H3/b7-4+;;;;;4-3+
InChIKeySZHCOUFMTNZWOA-UKMZPAMQSA-N
MW1913.96 g/mol
LogP14.15
Rot. Bonds18

About CID 161274220

CID 161274220 (PubChem CID 161274220) has the molecular formula C91H90BCl5N25O12 and a molecular weight of 1913.96 g/mol.

Molecular Properties

Compound NameCID 161274220
PubChem CID161274220
Molecular FormulaC91H90BCl5N25O12
Molecular Weight1913.96 g/mol
Exact Mass1910.57
IUPAC Name—
SMILESCC(C)(C)OC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.CC(C)(C)OC(=O)Nc1cccc(N2C(=O)Cc3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)Cl.CN(C)C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.Nc1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.O[B]Oc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN7O2.C22H21ClN6O3.C17H13ClN6O.C17H19N5O3.C6H5BClO2.C6H10ClNO/c1-29(2)12-4-7-19(32)28-16-5-3-6-18(13-16)31-22-20(21(25)26-14-27-22)30(23(31)33)17-10-8-15(24)9-11-17;1-22(2,3)32-20(30)27-14-5-4-6-16(11-14)29-19-17(18(24)25-12-26-19)28(21(29)31)15-9-7-13(23)8-10-15;18-10-4-6-12(7-5-10)23-14-15(20)21-9-22-16(14)24(17(23)25)13-3-1-2-11(19)8-13;1-17(2,3)25-16(24)21-10-5-4-6-11(7-10)22-13(23)8-12-14(18)19-9-20-15(12)22;8-5-1-3-6(4-2-5)10-7-9;1-8(2)5-3-4-6(7)9/h3-11,13-14H,12H2,1-2H3,(H,28,32)(H2,25,26,27);4-12H,1-3H3,(H,27,30)(H2,24,25,26);1-9H,19H2,(H2,20,21,22);4-7,9H,8H2,1-3H3,(H,21,24)(H2,18,19,20);1-4,9H;3-4H,5H2,1-2H3/b7-4+;;;;;4-3+
InChIKeySZHCOUFMTNZWOA-UKMZPAMQSA-N
XLogP14.15
TPSA493.09 Ų
H-Bond Donors9
H-Bond Acceptors33
Rotatable Bonds18
Heavy Atoms134
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001913.96
LogP ≤ 514.15
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 161274220?
The IUPAC name of CID 161274220 (CID 161274220) is not available.
What is the SMILES notation for CID 161274220?
The canonical SMILES for CID 161274220 is CC(C)(C)OC(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.CC(C)(C)OC(=O)Nc1cccc(N2C(=O)Cc3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)Cl.CN(C)C/C=C/C(=O)Nc1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.Nc1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.O[B]Oc1ccc(Cl)cc1.
What is the InChIKey of CID 161274220?
The InChIKey is SZHCOUFMTNZWOA-UKMZPAMQSA-N. The full InChI is InChI=1S/C23H22ClN7O2.C22H21ClN6O3.C17H13ClN6O.C17H19N5O3.C6H5BClO2.C6H10ClNO/c1-29(2)12-4-7-19(32)28-16-5-3-6-18(13-16)31-22-20(21(25)26-14-27-22)30(23(31)33)17-10-8-15(24)9-11-17;1-22(2,3)32-20(30)27-14-5-4-6-16(11-14)29-19-17(18(24)25-12-26-19)28(21(29)31)15-9-7-13(23)8-10-15;18-10-4-6-12(7-5-10)23-14-15(20)21-9-22-16(14)24(17(23)25)13-3-1-2-11(19)8-13;1-17(2,3)25-16(24)21-10-5-4-6-11(7-10)22-13(23)8-12-14(18)19-9-20-15(12)22;8-5-1-3-6(4-2-5)10-7-9;1-8(2)5-3-4-6(7)9/h3-11,13-14H,12H2,1-2H3,(H,28,32)(H2,25,26,27);4-12H,1-3H3,(H,27,30)(H2,24,25,26);1-9H,19H2,(H2,20,21,22);4-7,9H,8H2,1-3H3,(H,21,24)(H2,18,19,20);1-4,9H;3-4H,5H2,1-2H3/b7-4+;;;;;4-3+.
What are the key properties of CID 161274220?
CID 161274220 has a molecular weight of 1913.96 g/mol, XLogP of 14.15, 18 rotatable bonds, 9 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 161274220 is sourced from PubChem (CID 161274220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).