CID 159701211

C137H185B2BrCl5IN27O21S — CID 159701211

IUPAC—
SMILESCC#N.CC(C)(C)OC(=O)N1CCC(N)CC1.CCI.CCOC(=O)C=C(C)C(Cl)Cl.CCOC(=O)c1cc2c(-c3ccnc(N(C)C)c3)ncn2c(CC2CCN(C(=O)OC(C)(C)C)CC2)c1C.CCOC(=O)c1cc2c(-c3ccnc(N(C)C)c3)ncn2c(Cl)c1C.CCOC(=O)c1cc2c(-c3ccnc(N(C)C)c3)ncn2c(N(CC)C2CCN(C(=O)OC(C)(C)C)CC2)c1C.CCOC(=O)c1cc2c(Br)ncn2c(Cl)c1C.CCOC(=O)c1cc2cncn2c(Cl)c1C.CN(C)c1cc(B2OC(C)(C)C(C)(C)O2)ccn1.O=Cc1cnc[nH]1.[B]=NS
InChIInChI=1S/C30H42N6O4.C29H39N5O4.C18H19ClN4O2.C13H21BN2O2.C11H10BrClN2O2.C11H11ClN2O2.C10H20N2O2.C7H10Cl2O2.C4H4N2O.C2H5I.C2H3N.BHNS/c1-9-35(22-12-15-34(16-13-22)29(38)40-30(4,5)6)27-20(3)23(28(37)39-10-2)18-24-26(32-19-36(24)27)21-11-14-31-25(17-21)33(7)8;1-8-37-27(35)22-17-24-26(21-9-12-30-25(16-21)32(6)7)31-18-34(24)23(19(22)2)15-20-10-13-33(14-11-20)28(36)38-29(3,4)5;1-5-25-18(24)13-9-14-16(21-10-23(14)17(19)11(13)2)12-6-7-20-15(8-12)22(3)4;1-12(2)13(3,4)18-14(17-12)10-7-8-15-11(9-10)16(5)6;1-3-17-11(16)7-4-8-9(12)14-5-15(8)10(13)6(7)2;1-3-16-11(15)9-4-8-5-13-6-14(8)10(12)7(9)2;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;1-3-11-6(10)4-5(2)7(8)9;7-2-4-1-5-3-6-4;3*1-2-3/h11,14,17-19,22H,9-10,12-13,15-16H2,1-8H3;9,12,16-18,20H,8,10-11,13-15H2,1-7H3;6-10H,5H2,1-4H3;7-9H,1-6H3;4-5H,3H2,1-2H3;4-6H,3H2,1-2H3;8H,4-7,11H2,1-3H3;4,7H,3H2,1-2H3;1-3H,(H,5,6);2H2,1H3;1H3;3H
InChIKeyPISUFUBTCADRPW-UHFFFAOYSA-N
MW2983.92 g/mol
LogP27.09
Rot. Bonds27

About CID 159701211

CID 159701211 (PubChem CID 159701211) has the molecular formula C137H185B2BrCl5IN27O21S and a molecular weight of 2983.92 g/mol.

Molecular Properties

Compound NameCID 159701211
PubChem CID159701211
Molecular FormulaC137H185B2BrCl5IN27O21S
Molecular Weight2983.92 g/mol
Exact Mass2979.08
IUPAC Name—
SMILESCC#N.CC(C)(C)OC(=O)N1CCC(N)CC1.CCI.CCOC(=O)C=C(C)C(Cl)Cl.CCOC(=O)c1cc2c(-c3ccnc(N(C)C)c3)ncn2c(CC2CCN(C(=O)OC(C)(C)C)CC2)c1C.CCOC(=O)c1cc2c(-c3ccnc(N(C)C)c3)ncn2c(Cl)c1C.CCOC(=O)c1cc2c(-c3ccnc(N(C)C)c3)ncn2c(N(CC)C2CCN(C(=O)OC(C)(C)C)CC2)c1C.CCOC(=O)c1cc2c(Br)ncn2c(Cl)c1C.CCOC(=O)c1cc2cncn2c(Cl)c1C.CN(C)c1cc(B2OC(C)(C)C(C)(C)O2)ccn1.O=Cc1cnc[nH]1.[B]=NS
InChIInChI=1S/C30H42N6O4.C29H39N5O4.C18H19ClN4O2.C13H21BN2O2.C11H10BrClN2O2.C11H11ClN2O2.C10H20N2O2.C7H10Cl2O2.C4H4N2O.C2H5I.C2H3N.BHNS/c1-9-35(22-12-15-34(16-13-22)29(38)40-30(4,5)6)27-20(3)23(28(37)39-10-2)18-24-26(32-19-36(24)27)21-11-14-31-25(17-21)33(7)8;1-8-37-27(35)22-17-24-26(21-9-12-30-25(16-21)32(6)7)31-18-34(24)23(19(22)2)15-20-10-13-33(14-11-20)28(36)38-29(3,4)5;1-5-25-18(24)13-9-14-16(21-10-23(14)17(19)11(13)2)12-6-7-20-15(8-12)22(3)4;1-12(2)13(3,4)18-14(17-12)10-7-8-15-11(9-10)16(5)6;1-3-17-11(16)7-4-8-9(12)14-5-15(8)10(13)6(7)2;1-3-16-11(15)9-4-8-5-13-6-14(8)10(12)7(9)2;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;1-3-11-6(10)4-5(2)7(8)9;7-2-4-1-5-3-6-4;3*1-2-3/h11,14,17-19,22H,9-10,12-13,15-16H2,1-8H3;9,12,16-18,20H,8,10-11,13-15H2,1-7H3;6-10H,5H2,1-4H3;7-9H,1-6H3;4-5H,3H2,1-2H3;4-6H,3H2,1-2H3;8H,4-7,11H2,1-3H3;4,7H,3H2,1-2H3;1-3H,(H,5,6);2H2,1H3;1H3;3H
InChIKeyPISUFUBTCADRPW-UHFFFAOYSA-N
XLogP27.09
TPSA527.06 Ų
H-Bond Donors3
H-Bond Acceptors45
Rotatable Bonds27
Heavy Atoms195
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002983.92
LogP ≤ 527.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1045

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159701211?
The IUPAC name of CID 159701211 (CID 159701211) is not available.
What is the SMILES notation for CID 159701211?
The canonical SMILES for CID 159701211 is CC#N.CC(C)(C)OC(=O)N1CCC(N)CC1.CCI.CCOC(=O)C=C(C)C(Cl)Cl.CCOC(=O)c1cc2c(-c3ccnc(N(C)C)c3)ncn2c(CC2CCN(C(=O)OC(C)(C)C)CC2)c1C.CCOC(=O)c1cc2c(-c3ccnc(N(C)C)c3)ncn2c(Cl)c1C.CCOC(=O)c1cc2c(-c3ccnc(N(C)C)c3)ncn2c(N(CC)C2CCN(C(=O)OC(C)(C)C)CC2)c1C.CCOC(=O)c1cc2c(Br)ncn2c(Cl)c1C.CCOC(=O)c1cc2cncn2c(Cl)c1C.CN(C)c1cc(B2OC(C)(C)C(C)(C)O2)ccn1.O=Cc1cnc[nH]1.[B]=NS.
What is the InChIKey of CID 159701211?
The InChIKey is PISUFUBTCADRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N6O4.C29H39N5O4.C18H19ClN4O2.C13H21BN2O2.C11H10BrClN2O2.C11H11ClN2O2.C10H20N2O2.C7H10Cl2O2.C4H4N2O.C2H5I.C2H3N.BHNS/c1-9-35(22-12-15-34(16-13-22)29(38)40-30(4,5)6)27-20(3)23(28(37)39-10-2)18-24-26(32-19-36(24)27)21-11-14-31-25(17-21)33(7)8;1-8-37-27(35)22-17-24-26(21-9-12-30-25(16-21)32(6)7)31-18-34(24)23(19(22)2)15-20-10-13-33(14-11-20)28(36)38-29(3,4)5;1-5-25-18(24)13-9-14-16(21-10-23(14)17(19)11(13)2)12-6-7-20-15(8-12)22(3)4;1-12(2)13(3,4)18-14(17-12)10-7-8-15-11(9-10)16(5)6;1-3-17-11(16)7-4-8-9(12)14-5-15(8)10(13)6(7)2;1-3-16-11(15)9-4-8-5-13-6-14(8)10(12)7(9)2;1-10(2,3)14-9(13)12-6-4-8(11)5-7-12;1-3-11-6(10)4-5(2)7(8)9;7-2-4-1-5-3-6-4;3*1-2-3/h11,14,17-19,22H,9-10,12-13,15-16H2,1-8H3;9,12,16-18,20H,8,10-11,13-15H2,1-7H3;6-10H,5H2,1-4H3;7-9H,1-6H3;4-5H,3H2,1-2H3;4-6H,3H2,1-2H3;8H,4-7,11H2,1-3H3;4,7H,3H2,1-2H3;1-3H,(H,5,6);2H2,1H3;1H3;3H.
What are the key properties of CID 159701211?
CID 159701211 has a molecular weight of 2983.92 g/mol, XLogP of 27.09, 27 rotatable bonds, 3 hydrogen bond donors, and 45 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159701211 is sourced from PubChem (CID 159701211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).