CID 159776688

C109H119F11IN11O10 — CID 159776688

About CID 159776688

CID 159776688 (PubChem CID 159776688) has the molecular formula C109H119F11IN11O10 and a molecular weight of 2081.11 g/mol.

Molecular Properties

• Compound Name: CID 159776688
• PubChem CID: 159776688
• Molecular Formula: C109H119F11IN11O10
• Molecular Weight: 2081.11 g/mol
• Exact Mass: 2079.81
• IUPAC Name: —
• SMILES: CCOC(=O)/C=C/c1cc(F)c(OC)c(F)c1.CCOC(=O)/C=C/c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC2(F)CC2)c(F)c1.C[C@@H](N)Cc1c[nH]c2ccccc12.C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC1(F)CC1.C[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1(F)CC1.C[C@H](Cc1c[nH]c2ccccc12)NCC1(F)CC1.O=C(O)C1(F)CC1.[3H]NI
• InChI: InChI=1S/C27H27F3N2O2.C25H23F3N2O2.C15H17FN2O.C15H19FN2.C12H12F2O3.C11H14N2.C4H5FO2.H2IN/c1-3-34-23(33)9-8-17-13-20(28)24(21(29)14-17)26-25-19(18-6-4-5-7-22(18)31-25)12-16(2)32(26)15-27(30)10-11-27;1-14-10-17-16-4-2-3-5-20(16)29-23(17)24(30(14)13-25(28)8-9-25)22-18(26)11-15(12-19(22)27)6-7-21(31)32;1-10(18-14(19)15(16)6-7-15)8-11-9-17-13-5-3-2-4-12(11)13;1-11(18-10-15(16)6-7-15)8-12-9-17-14-5-3-2-4-13(12)14;1-3-17-11(15)5-4-8-6-9(13)12(16-2)10(14)7-8;1-8(12)6-9-7-13-11-5-3-2-4-10(9)11;5-4(1-2-4)3(6)7;1-2/h4-9,13-14,16,26,31H,3,10-12,15H2,1-2H3;2-7,11-12,14,24,29H,8-10,13H2,1H3,(H,31,32);2-5,9-10,17H,6-8H2,1H3,(H,18,19);2-5,9,11,17-18H,6-8,10H2,1H3;4-7H,3H2,1-2H3;2-5,7-8,13H,6,12H2,1H3;1-2H2,(H,6,7);2H2/b9-8+;7-6+;;;5-4+;;;/t16-,26-;14-,24-;10-;11-;;8-;;/m1111.1../s1/i/hT
• InChIKey: NGVHSUYHHHXZKC-ZKJHXSPYSA-N
• XLogP: 22.63
• TPSA: 315.03 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 27
• Heavy Atoms: 142
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2081.11
LogP ≤ 5	22.63
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of CID 159776688?

The IUPAC name of CID 159776688 (CID 159776688) is not available.

What is the SMILES notation for CID 159776688?

The canonical SMILES for CID 159776688 is CCOC(=O)/C=C/c1cc(F)c(OC)c(F)c1.CCOC(=O)/C=C/c1cc(F)c([C@@H]2c3[nH]c4ccccc4c3C[C@@H](C)N2CC2(F)CC2)c(F)c1.C[C@@H](N)Cc1c[nH]c2ccccc12.C[C@@H]1Cc2c([nH]c3ccccc23)[C@@H](c2c(F)cc(/C=C/C(=O)O)cc2F)N1CC1(F)CC1.C[C@H](Cc1c[nH]c2ccccc12)NC(=O)C1(F)CC1.C[C@H](Cc1c[nH]c2ccccc12)NCC1(F)CC1.O=C(O)C1(F)CC1.[3H]NI.

What is the InChIKey of CID 159776688?

The InChIKey is NGVHSUYHHHXZKC-ZKJHXSPYSA-N. The full InChI is InChI=1S/C27H27F3N2O2.C25H23F3N2O2.C15H17FN2O.C15H19FN2.C12H12F2O3.C11H14N2.C4H5FO2.H2IN/c1-3-34-23(33)9-8-17-13-20(28)24(21(29)14-17)26-25-19(18-6-4-5-7-22(18)31-25)12-16(2)32(26)15-27(30)10-11-27;1-14-10-17-16-4-2-3-5-20(16)29-23(17)24(30(14)13-25(28)8-9-25)22-18(26)11-15(12-19(22)27)6-7-21(31)32;1-10(18-14(19)15(16)6-7-15)8-11-9-17-13-5-3-2-4-12(11)13;1-11(18-10-15(16)6-7-15)8-12-9-17-14-5-3-2-4-13(12)14;1-3-17-11(15)5-4-8-6-9(13)12(16-2)10(14)7-8;1-8(12)6-9-7-13-11-5-3-2-4-10(9)11;5-4(1-2-4)3(6)7;1-2/h4-9,13-14,16,26,31H,3,10-12,15H2,1-2H3;2-7,11-12,14,24,29H,8-10,13H2,1H3,(H,31,32);2-5,9-10,17H,6-8H2,1H3,(H,18,19);2-5,9,11,17-18H,6-8,10H2,1H3;4-7H,3H2,1-2H3;2-5,7-8,13H,6,12H2,1H3;1-2H2,(H,6,7);2H2/b9-8+;7-6+;;;5-4+;;;/t16-,26-;14-,24-;10-;11-;;8-;;/m1111.1../s1/i/hT.

What are the key properties of CID 159776688?

CID 159776688 has a molecular weight of 2081.11 g/mol, XLogP of 22.63, 27 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159776688 is sourced from PubChem (CID 159776688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).