CID 162034759

C101H119BCl3N20O12V — CID 162034759

IUPAC—
SMILESC.COC(=O)c1ncc(Cl)nc1Cl.COC(=O)c1ncc(N2CCC3(CC2)Cc2ccccc2C3N)nc1Cl.COc1ccc(Cn2[nH]c(=O)c3ncc(N4CCC5(CC4)Cc4ccccc4C5N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc32)cc1.COc1ccc(Cn2[nH]c(=O)c3ncc(N4CCC5(CC4)Cc4ccccc4C5N)nc32)cc1.NC1c2ccccc2CC12CCNCC2.[B].[V]
InChIInChI=1S/C36H44N6O6.C26H28N6O2.C19H21ClN4O2.C13H18N2.C6H4Cl2N2O2.CH4.B.V/c1-34(2,3)47-32(44)42(33(45)48-35(4,5)6)29-26-11-9-8-10-24(26)20-36(29)16-18-40(19-17-36)27-21-37-28-30(38-27)41(39-31(28)43)22-23-12-14-25(46-7)15-13-23;1-34-19-8-6-17(7-9-19)16-32-24-22(25(33)30-32)28-15-21(29-24)31-12-10-26(11-13-31)14-18-4-2-3-5-20(18)23(26)27;1-26-18(25)15-17(20)23-14(11-22-15)24-8-6-19(7-9-24)10-12-4-2-3-5-13(12)16(19)21;14-12-11-4-2-1-3-10(11)9-13(12)5-7-15-8-6-13;1-12-6(11)4-5(8)10-3(7)2-9-4;;;/h8-15,21,29H,16-20,22H2,1-7H3,(H,39,43);2-9,15,23H,10-14,16,27H2,1H3,(H,30,33);2-5,11,16H,6-10,21H2,1H3;1-4,12,15H,5-9,14H2;2H,1H3;1H4;;
InChIKeyOPFOWKALXJOFBC-UHFFFAOYSA-N
MW1973.31 g/mol
LogP15.45
Rot. Bonds12

About CID 162034759

CID 162034759 (PubChem CID 162034759) has the molecular formula C101H119BCl3N20O12V and a molecular weight of 1973.31 g/mol.

Molecular Properties

Compound NameCID 162034759
PubChem CID162034759
Molecular FormulaC101H119BCl3N20O12V
Molecular Weight1973.31 g/mol
Exact Mass1970.79
IUPAC Name—
SMILESC.COC(=O)c1ncc(Cl)nc1Cl.COC(=O)c1ncc(N2CCC3(CC2)Cc2ccccc2C3N)nc1Cl.COc1ccc(Cn2[nH]c(=O)c3ncc(N4CCC5(CC4)Cc4ccccc4C5N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc32)cc1.COc1ccc(Cn2[nH]c(=O)c3ncc(N4CCC5(CC4)Cc4ccccc4C5N)nc32)cc1.NC1c2ccccc2CC12CCNCC2.[B].[V]
InChIInChI=1S/C36H44N6O6.C26H28N6O2.C19H21ClN4O2.C13H18N2.C6H4Cl2N2O2.CH4.B.V/c1-34(2,3)47-32(44)42(33(45)48-35(4,5)6)29-26-11-9-8-10-24(26)20-36(29)16-18-40(19-17-36)27-21-37-28-30(38-27)41(39-31(28)43)22-23-12-14-25(46-7)15-13-23;1-34-19-8-6-17(7-9-19)16-32-24-22(25(33)30-32)28-15-21(29-24)31-12-10-26(11-13-31)14-18-4-2-3-5-20(18)23(26)27;1-26-18(25)15-17(20)23-14(11-22-15)24-8-6-19(7-9-24)10-12-4-2-3-5-13(12)16(19)21;14-12-11-4-2-1-3-10(11)9-13(12)5-7-15-8-6-13;1-12-6(11)4-5(8)10-3(7)2-9-4;;;/h8-15,21,29H,16-20,22H2,1-7H3,(H,39,43);2-9,15,23H,10-14,16,27H2,1H3,(H,30,33);2-5,11,16H,6-10,21H2,1H3;1-4,12,15H,5-9,14H2;2H,1H3;1H4;;
InChIKeyOPFOWKALXJOFBC-UHFFFAOYSA-N
XLogP15.45
TPSA405.41 Ų
H-Bond Donors6
H-Bond Acceptors29
Rotatable Bonds12
Heavy Atoms138
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001973.31
LogP ≤ 515.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 162034759?
The IUPAC name of CID 162034759 (CID 162034759) is not available.
What is the SMILES notation for CID 162034759?
The canonical SMILES for CID 162034759 is C.COC(=O)c1ncc(Cl)nc1Cl.COC(=O)c1ncc(N2CCC3(CC2)Cc2ccccc2C3N)nc1Cl.COc1ccc(Cn2[nH]c(=O)c3ncc(N4CCC5(CC4)Cc4ccccc4C5N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)nc32)cc1.COc1ccc(Cn2[nH]c(=O)c3ncc(N4CCC5(CC4)Cc4ccccc4C5N)nc32)cc1.NC1c2ccccc2CC12CCNCC2.[B].[V].
What is the InChIKey of CID 162034759?
The InChIKey is OPFOWKALXJOFBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O6.C26H28N6O2.C19H21ClN4O2.C13H18N2.C6H4Cl2N2O2.CH4.B.V/c1-34(2,3)47-32(44)42(33(45)48-35(4,5)6)29-26-11-9-8-10-24(26)20-36(29)16-18-40(19-17-36)27-21-37-28-30(38-27)41(39-31(28)43)22-23-12-14-25(46-7)15-13-23;1-34-19-8-6-17(7-9-19)16-32-24-22(25(33)30-32)28-15-21(29-24)31-12-10-26(11-13-31)14-18-4-2-3-5-20(18)23(26)27;1-26-18(25)15-17(20)23-14(11-22-15)24-8-6-19(7-9-24)10-12-4-2-3-5-13(12)16(19)21;14-12-11-4-2-1-3-10(11)9-13(12)5-7-15-8-6-13;1-12-6(11)4-5(8)10-3(7)2-9-4;;;/h8-15,21,29H,16-20,22H2,1-7H3,(H,39,43);2-9,15,23H,10-14,16,27H2,1H3,(H,30,33);2-5,11,16H,6-10,21H2,1H3;1-4,12,15H,5-9,14H2;2H,1H3;1H4;;.
What are the key properties of CID 162034759?
CID 162034759 has a molecular weight of 1973.31 g/mol, XLogP of 15.45, 12 rotatable bonds, 6 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162034759 is sourced from PubChem (CID 162034759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).