CID 157464966

C113H128BF11ILiN11O12 — CID 157464966

IUPAC—

SMILESC1CCOC1.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.[B].[Li+].[OH-]

InChIInChI=1S/C27H27F3N2O2.C25H23F3N2O2.C15H17FN2O.C15H19FN2.C12H12F2O3.C11H14N2.C4H5FO2.C4H8O.B.H2IN.Li.H2O/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;1-2-4-5-3-1;;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);1-4H2;;2H2;;1H2/q;;;;;;;;;;+1;/p-1/b9-8+;7-6+;;;5-4+;;;;;;;/t16-,26-;14-,24-;10-;11-;;8-;;;;;;/m1111.1....../s1/i/hT

InChIKeyWDUGCPIEEJRDRS-JRISFUBNSA-M

MW2187.98 g/mol

LogP19.87

Rot. Bonds27

About CID 157464966

CID 157464966 (PubChem CID 157464966) has the molecular formula C113H128BF11ILiN11O12 and a molecular weight of 2187.98 g/mol.

Molecular Properties

Compound Name	CID 157464966
PubChem CID	157464966
Molecular Formula	C113H128BF11ILiN11O12
Molecular Weight	2187.98 g/mol
Exact Mass	2186.89
IUPAC Name	—
SMILES	C1CCOC1.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.[B].[Li+].[OH-]
InChI	InChI=1S/C27H27F3N2O2.C25H23F3N2O2.C15H17FN2O.C15H19FN2.C12H12F2O3.C11H14N2.C4H5FO2.C4H8O.B.H2IN.Li.H2O/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;1-2-4-5-3-1;;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);1-4H2;;2H2;;1H2/q;;;;;;;;;;+1;/p-1/b9-8+;7-6+;;;5-4+;;;;;;;/t16-,26-;14-,24-;10-;11-;;8-;;;;;;/m1111.1....../s1/i/hT
InChIKey	WDUGCPIEEJRDRS-JRISFUBNSA-M
XLogP	19.87
TPSA	354.26 Å²
H-Bond Donors	11
H-Bond Acceptors	15
Rotatable Bonds	27
Heavy Atoms	150
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2187.98
LogP ≤ 5	19.87
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 157464966?

The IUPAC name of CID 157464966 (CID 157464966) is not available.

What is the SMILES notation for CID 157464966?

The canonical SMILES for CID 157464966 is C1CCOC1.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.[B].[Li+].[OH-].

What is the InChIKey of CID 157464966?

The InChIKey is WDUGCPIEEJRDRS-JRISFUBNSA-M. The full InChI is InChI=1S/C27H27F3N2O2.C25H23F3N2O2.C15H17FN2O.C15H19FN2.C12H12F2O3.C11H14N2.C4H5FO2.C4H8O.B.H2IN.Li.H2O/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;1-2-4-5-3-1;;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);1-4H2;;2H2;;1H2/q;;;;;;;;;;+1;/p-1/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 157464966?

CID 157464966 has a molecular weight of 2187.98 g/mol, XLogP of 19.87, 27 rotatable bonds, 11 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157464966 is sourced from PubChem (CID 157464966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).