CID 160803698

C95H98BCl5N25O12 — CID 160803698

IUPAC—
SMILESCN(C(=O)OC(C)(C)C)c1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.CN(C(=O)OC(C)(C)C)c1cccc(N2C(=O)Cc3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)Cl.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.CNc1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.O[B]Oc1ccc(Cl)cc1
InChIInChI=1S/C24H24ClN7O2.C23H23ClN6O3.C18H15ClN6O.C18H21N5O3.C6H5BClO2.C6H10ClNO/c1-29(2)13-5-8-20(33)30(3)18-6-4-7-19(14-18)32-23-21(22(26)27-15-28-23)31(24(32)34)17-11-9-16(25)10-12-17;1-23(2,3)33-22(32)28(4)16-6-5-7-17(12-16)30-20-18(19(25)26-13-27-20)29(21(30)31)15-10-8-14(24)9-11-15;1-21-12-3-2-4-14(9-12)25-17-15(16(20)22-10-23-17)24(18(25)26)13-7-5-11(19)6-8-13;1-18(2,3)26-17(25)22(4)11-6-5-7-12(8-11)23-14(24)9-13-15(19)20-10-21-16(13)23;8-5-1-3-6(4-2-5)10-7-9;1-8(2)5-3-4-6(7)9/h4-12,14-15H,13H2,1-3H3,(H2,26,27,28);5-13H,1-4H3,(H2,25,26,27);2-10,21H,1H3,(H2,20,22,23);5-8,10H,9H2,1-4H3,(H2,19,20,21);1-4,9H;3-4H,5H2,1-2H3/b8-5+;;;;;4-3+
InChIKeyYJVBWYPDTQRPAG-GTGOOPCASA-N
MW1970.07 g/mol
LogP14.68
Rot. Bonds19

About CID 160803698

CID 160803698 (PubChem CID 160803698) has the molecular formula C95H98BCl5N25O12 and a molecular weight of 1970.07 g/mol.

Molecular Properties

Compound NameCID 160803698
PubChem CID160803698
Molecular FormulaC95H98BCl5N25O12
Molecular Weight1970.07 g/mol
Exact Mass1966.64
IUPAC Name—
SMILESCN(C(=O)OC(C)(C)C)c1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.CN(C(=O)OC(C)(C)C)c1cccc(N2C(=O)Cc3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)Cl.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.CNc1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.O[B]Oc1ccc(Cl)cc1
InChIInChI=1S/C24H24ClN7O2.C23H23ClN6O3.C18H15ClN6O.C18H21N5O3.C6H5BClO2.C6H10ClNO/c1-29(2)13-5-8-20(33)30(3)18-6-4-7-19(14-18)32-23-21(22(26)27-15-28-23)31(24(32)34)17-11-9-16(25)10-12-17;1-23(2,3)33-22(32)28(4)16-6-5-7-17(12-16)30-20-18(19(25)26-13-27-20)29(21(30)31)15-10-8-14(24)9-11-15;1-21-12-3-2-4-14(9-12)25-17-15(16(20)22-10-23-17)24(18(25)26)13-7-5-11(19)6-8-13;1-18(2,3)26-17(25)22(4)11-6-5-7-12(8-11)23-14(24)9-13-15(19)20-10-21-16(13)23;8-5-1-3-6(4-2-5)10-7-9;1-8(2)5-3-4-6(7)9/h4-12,14-15H,13H2,1-3H3,(H2,26,27,28);5-13H,1-4H3,(H2,25,26,27);2-10,21H,1H3,(H2,20,22,23);5-8,10H,9H2,1-4H3,(H2,19,20,21);1-4,9H;3-4H,5H2,1-2H3/b8-5+;;;;;4-3+
InChIKeyYJVBWYPDTQRPAG-GTGOOPCASA-N
XLogP14.68
TPSA452.73 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds19
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001970.07
LogP ≤ 514.68
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', '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 160803698?
The IUPAC name of CID 160803698 (CID 160803698) is not available.
What is the SMILES notation for CID 160803698?
The canonical SMILES for CID 160803698 is CN(C(=O)OC(C)(C)C)c1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.CN(C(=O)OC(C)(C)C)c1cccc(N2C(=O)Cc3c(N)ncnc32)c1.CN(C)C/C=C/C(=O)Cl.CN(C)C/C=C/C(=O)N(C)c1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.CNc1cccc(-n2c(=O)n(-c3ccc(Cl)cc3)c3c(N)ncnc32)c1.O[B]Oc1ccc(Cl)cc1.
What is the InChIKey of CID 160803698?
The InChIKey is YJVBWYPDTQRPAG-GTGOOPCASA-N. The full InChI is InChI=1S/C24H24ClN7O2.C23H23ClN6O3.C18H15ClN6O.C18H21N5O3.C6H5BClO2.C6H10ClNO/c1-29(2)13-5-8-20(33)30(3)18-6-4-7-19(14-18)32-23-21(22(26)27-15-28-23)31(24(32)34)17-11-9-16(25)10-12-17;1-23(2,3)33-22(32)28(4)16-6-5-7-17(12-16)30-20-18(19(25)26-13-27-20)29(21(30)31)15-10-8-14(24)9-11-15;1-21-12-3-2-4-14(9-12)25-17-15(16(20)22-10-23-17)24(18(25)26)13-7-5-11(19)6-8-13;1-18(2,3)26-17(25)22(4)11-6-5-7-12(8-11)23-14(24)9-13-15(19)20-10-21-16(13)23;8-5-1-3-6(4-2-5)10-7-9;1-8(2)5-3-4-6(7)9/h4-12,14-15H,13H2,1-3H3,(H2,26,27,28);5-13H,1-4H3,(H2,25,26,27);2-10,21H,1H3,(H2,20,22,23);5-8,10H,9H2,1-4H3,(H2,19,20,21);1-4,9H;3-4H,5H2,1-2H3/b8-5+;;;;;4-3+.
What are the key properties of CID 160803698?
CID 160803698 has a molecular weight of 1970.07 g/mol, XLogP of 14.68, 19 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160803698 is sourced from PubChem (CID 160803698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).