CID 160825857

C300H378B3Br4ClF3N36O16P4Pd2S2 — CID 160825857

IUPAC—
SMILESC.C.C.C.C=CCNc1cc(C)c(-c2ccc(C(C)C)nc2OC)nc1Br.C=CCNc1cnc(-c2ccc(C(C)C)nc2OC)c(C)c1.CC(=O)O.CC(=O)O.CCB(CC)CC.CCCn1cc(C)c2nc(-c3ccc(C(C)C)[nH]c3=O)c(C)cc21.CCCn1cc(C)c2nc(-c3ccc(C(C)C)nc3CC)c(C)cc21.CCCn1cc(C)c2nc(-c3ccc(C(C)C)nc3NC)c(C)cc21.CCCn1cc(C)c2nc(-c3ccc(C(C)C)nc3NCC)c(C)cc21.CCCn1cc(C)c2nc(-c3ccc(C(C)C)nc3OC)c(C)cc21.CCCn1cc(C)c2nc(-c3ccc(C(C)C)nc3OS(=O)(=O)C(F)(F)F)c(C)cc21.CCN.CN.COc1nc(C(C)C)ccc1-c1nc2c(C)c[nH]c2cc1C.COc1nc(C(C)C)ccc1-c1ncc(Br)cc1C.COc1nc(C(C)C)ccc1B(O)O.Cc1cc(Br)cnc1Br.Cl.[B]=NS.[Pd].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H30N4.C22H29N3.C21H24F3N3O3S.C21H28N4.C21H27N3O.C20H25N3O.C18H22BrN3O.C18H21N3O.C18H23N3O.4C18H15P.C15H17BrN2O.C9H14BNO3.C6H15B.C6H5Br2N.C2H7N.2C2H4O2.CH5N.4CH4.BHNS.ClH.2Pd/c1-7-11-26-13-16(6)21-19(26)12-15(5)20(25-21)17-9-10-18(14(3)4)24-22(17)23-8-2;1-7-11-25-13-16(6)22-20(25)12-15(5)21(24-22)17-9-10-19(14(3)4)23-18(17)8-2;1-6-9-27-11-14(5)19-17(27)10-13(4)18(26-19)15-7-8-16(12(2)3)25-20(15)30-31(28,29)21(22,23)24;1-7-10-25-12-15(5)20-18(25)11-14(4)19(24-20)16-8-9-17(13(2)3)23-21(16)22-6;1-7-10-24-12-15(5)20-18(24)11-14(4)19(23-20)16-8-9-17(13(2)3)22-21(16)25-6;1-6-9-23-11-14(5)19-17(23)10-13(4)18(22-19)15-7-8-16(12(2)3)21-20(15)24;1-6-9-20-15-10-12(4)16(22-17(15)19)13-7-8-14(11(2)3)21-18(13)23-5;1-10(2)14-7-6-13(18(20-14)22-5)16-11(3)8-15-17(21-16)12(4)9-19-15;1-6-9-19-14-10-13(4)17(20-11-14)15-7-8-16(12(2)3)21-18(15)22-5;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)13-6-5-12(15(18-13)19-4)14-10(3)7-11(16)8-17-14;1-6(2)8-5-4-7(10(12)13)9(11-8)14-3;1-4-7(5-2)6-3;1-4-2-5(7)3-9-6(4)8;1-2-3;2*1-2(3)4;1-2;;;;;1-2-3;;;/h9-10,12-14H,7-8,11H2,1-6H3,(H,23,24);9-10,12-14H,7-8,11H2,1-6H3;7-8,10-12H,6,9H2,1-5H3;8-9,11-13H,7,10H2,1-6H3,(H,22,23);8-9,11-13H,7,10H2,1-6H3;7-8,10-12H,6,9H2,1-5H3,(H,21,24);6-8,10-11,20H,1,9H2,2-5H3;6-10,19H,1-5H3;6-8,10-12,19H,1,9H2,2-5H3;4*1-15H;5-9H,1-4H3;4-6,12-13H,1-3H3;4-6H2,1-3H3;2-3H,1H3;2-3H2,1H3;2*1H3,(H,3,4);2H2,1H3;4*1H4;3H;1H;;
InChIKeyVTEJJZMJZMBIQU-UHFFFAOYSA-N
MW5589.93 g/mol
LogP71.90
Rot. Bonds67

About CID 160825857

CID 160825857 (PubChem CID 160825857) has the molecular formula C300H378B3Br4ClF3N36O16P4Pd2S2 and a molecular weight of 5589.93 g/mol.

Molecular Properties

Compound NameCID 160825857
PubChem CID160825857
Molecular FormulaC300H378B3Br4ClF3N36O16P4Pd2S2
Molecular Weight5589.93 g/mol
Exact Mass5581.30
IUPAC Name—
SMILESC.C.C.C.C=CCNc1cc(C)c(-c2ccc(C(C)C)nc2OC)nc1Br.C=CCNc1cnc(-c2ccc(C(C)C)nc2OC)c(C)c1.CC(=O)O.CC(=O)O.CCB(CC)CC.CCCn1cc(C)c2nc(-c3ccc(C(C)C)[nH]c3=O)c(C)cc21.CCCn1cc(C)c2nc(-c3ccc(C(C)C)nc3CC)c(C)cc21.CCCn1cc(C)c2nc(-c3ccc(C(C)C)nc3NC)c(C)cc21.CCCn1cc(C)c2nc(-c3ccc(C(C)C)nc3NCC)c(C)cc21.CCCn1cc(C)c2nc(-c3ccc(C(C)C)nc3OC)c(C)cc21.CCCn1cc(C)c2nc(-c3ccc(C(C)C)nc3OS(=O)(=O)C(F)(F)F)c(C)cc21.CCN.CN.COc1nc(C(C)C)ccc1-c1nc2c(C)c[nH]c2cc1C.COc1nc(C(C)C)ccc1-c1ncc(Br)cc1C.COc1nc(C(C)C)ccc1B(O)O.Cc1cc(Br)cnc1Br.Cl.[B]=NS.[Pd].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C22H30N4.C22H29N3.C21H24F3N3O3S.C21H28N4.C21H27N3O.C20H25N3O.C18H22BrN3O.C18H21N3O.C18H23N3O.4C18H15P.C15H17BrN2O.C9H14BNO3.C6H15B.C6H5Br2N.C2H7N.2C2H4O2.CH5N.4CH4.BHNS.ClH.2Pd/c1-7-11-26-13-16(6)21-19(26)12-15(5)20(25-21)17-9-10-18(14(3)4)24-22(17)23-8-2;1-7-11-25-13-16(6)22-20(25)12-15(5)21(24-22)17-9-10-19(14(3)4)23-18(17)8-2;1-6-9-27-11-14(5)19-17(27)10-13(4)18(26-19)15-7-8-16(12(2)3)25-20(15)30-31(28,29)21(22,23)24;1-7-10-25-12-15(5)20-18(25)11-14(4)19(24-20)16-8-9-17(13(2)3)23-21(16)22-6;1-7-10-24-12-15(5)20-18(24)11-14(4)19(23-20)16-8-9-17(13(2)3)22-21(16)25-6;1-6-9-23-11-14(5)19-17(23)10-13(4)18(22-19)15-7-8-16(12(2)3)21-20(15)24;1-6-9-20-15-10-12(4)16(22-17(15)19)13-7-8-14(11(2)3)21-18(13)23-5;1-10(2)14-7-6-13(18(20-14)22-5)16-11(3)8-15-17(21-16)12(4)9-19-15;1-6-9-19-14-10-13(4)17(20-11-14)15-7-8-16(12(2)3)21-18(15)22-5;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)13-6-5-12(15(18-13)19-4)14-10(3)7-11(16)8-17-14;1-6(2)8-5-4-7(10(12)13)9(11-8)14-3;1-4-7(5-2)6-3;1-4-2-5(7)3-9-6(4)8;1-2-3;2*1-2(3)4;1-2;;;;;1-2-3;;;/h9-10,12-14H,7-8,11H2,1-6H3,(H,23,24);9-10,12-14H,7-8,11H2,1-6H3;7-8,10-12H,6,9H2,1-5H3;8-9,11-13H,7,10H2,1-6H3,(H,22,23);8-9,11-13H,7,10H2,1-6H3;7-8,10-12H,6,9H2,1-5H3,(H,21,24);6-8,10-11,20H,1,9H2,2-5H3;6-10,19H,1-5H3;6-8,10-12,19H,1,9H2,2-5H3;4*1-15H;5-9H,1-4H3;4-6,12-13H,1-3H3;4-6H2,1-3H3;2-3H,1H3;2-3H2,1H3;2*1H3,(H,3,4);2H2,1H3;4*1H4;3H;1H;;
InChIKeyVTEJJZMJZMBIQU-UHFFFAOYSA-N
XLogP71.90
TPSA675.25 Ų
H-Bond Donors13
H-Bond Acceptors49
Rotatable Bonds67
Heavy Atoms371
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005589.93
LogP ≤ 571.90
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1049

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Frequently Asked Questions

What is the IUPAC name of CID 160825857?
The IUPAC name of CID 160825857 (CID 160825857) is not available.
What is the SMILES notation for CID 160825857?
The canonical SMILES for CID 160825857 is C.C.C.C.C=CCNc1cc(C)c(-c2ccc(C(C)C)nc2OC)nc1Br.C=CCNc1cnc(-c2ccc(C(C)C)nc2OC)c(C)c1.CC(=O)O.CC(=O)O.CCB(CC)CC.CCCn1cc(C)c2nc(-c3ccc(C(C)C)[nH]c3=O)c(C)cc21.CCCn1cc(C)c2nc(-c3ccc(C(C)C)nc3CC)c(C)cc21.CCCn1cc(C)c2nc(-c3ccc(C(C)C)nc3NC)c(C)cc21.CCCn1cc(C)c2nc(-c3ccc(C(C)C)nc3NCC)c(C)cc21.CCCn1cc(C)c2nc(-c3ccc(C(C)C)nc3OC)c(C)cc21.CCCn1cc(C)c2nc(-c3ccc(C(C)C)nc3OS(=O)(=O)C(F)(F)F)c(C)cc21.CCN.CN.COc1nc(C(C)C)ccc1-c1nc2c(C)c[nH]c2cc1C.COc1nc(C(C)C)ccc1-c1ncc(Br)cc1C.COc1nc(C(C)C)ccc1B(O)O.Cc1cc(Br)cnc1Br.Cl.[B]=NS.[Pd].[Pd].c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.c1ccc(P(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of CID 160825857?
The InChIKey is VTEJJZMJZMBIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4.C22H29N3.C21H24F3N3O3S.C21H28N4.C21H27N3O.C20H25N3O.C18H22BrN3O.C18H21N3O.C18H23N3O.4C18H15P.C15H17BrN2O.C9H14BNO3.C6H15B.C6H5Br2N.C2H7N.2C2H4O2.CH5N.4CH4.BHNS.ClH.2Pd/c1-7-11-26-13-16(6)21-19(26)12-15(5)20(25-21)17-9-10-18(14(3)4)24-22(17)23-8-2;1-7-11-25-13-16(6)22-20(25)12-15(5)21(24-22)17-9-10-19(14(3)4)23-18(17)8-2;1-6-9-27-11-14(5)19-17(27)10-13(4)18(26-19)15-7-8-16(12(2)3)25-20(15)30-31(28,29)21(22,23)24;1-7-10-25-12-15(5)20-18(25)11-14(4)19(24-20)16-8-9-17(13(2)3)23-21(16)22-6;1-7-10-24-12-15(5)20-18(24)11-14(4)19(23-20)16-8-9-17(13(2)3)22-21(16)25-6;1-6-9-23-11-14(5)19-17(23)10-13(4)18(22-19)15-7-8-16(12(2)3)21-20(15)24;1-6-9-20-15-10-12(4)16(22-17(15)19)13-7-8-14(11(2)3)21-18(13)23-5;1-10(2)14-7-6-13(18(20-14)22-5)16-11(3)8-15-17(21-16)12(4)9-19-15;1-6-9-19-14-10-13(4)17(20-11-14)15-7-8-16(12(2)3)21-18(15)22-5;4*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-9(2)13-6-5-12(15(18-13)19-4)14-10(3)7-11(16)8-17-14;1-6(2)8-5-4-7(10(12)13)9(11-8)14-3;1-4-7(5-2)6-3;1-4-2-5(7)3-9-6(4)8;1-2-3;2*1-2(3)4;1-2;;;;;1-2-3;;;/h9-10,12-14H,7-8,11H2,1-6H3,(H,23,24);9-10,12-14H,7-8,11H2,1-6H3;7-8,10-12H,6,9H2,1-5H3;8-9,11-13H,7,10H2,1-6H3,(H,22,23);8-9,11-13H,7,10H2,1-6H3;7-8,10-12H,6,9H2,1-5H3,(H,21,24);6-8,10-11,20H,1,9H2,2-5H3;6-10,19H,1-5H3;6-8,10-12,19H,1,9H2,2-5H3;4*1-15H;5-9H,1-4H3;4-6,12-13H,1-3H3;4-6H2,1-3H3;2-3H,1H3;2-3H2,1H3;2*1H3,(H,3,4);2H2,1H3;4*1H4;3H;1H;;.
What are the key properties of CID 160825857?
CID 160825857 has a molecular weight of 5589.93 g/mol, XLogP of 71.90, 67 rotatable bonds, 13 hydrogen bond donors, and 49 hydrogen bond acceptors.
Where does this data come from?
All data for CID 160825857 is sourced from PubChem (CID 160825857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).