CID 159120023

C151H166B5Cl3F18I3K5N32O13- — CID 159120023

IUPAC—

SMILESC.C.C.C.C#Cc1ccccc1CC(=O)OC.COC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCN([B]C=O)CC3)nc2)ncc1C(F)(F)F.FC(F)(F)c1cnc(Cl)nc1Cl.I[I-]I.NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCN([B]C=O)CC3)nc2)ncc1C(F)(F)F.NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCNCC3)nc2)ncc1C(F)(F)F.Nc1ccc(C2CCN([B]C=O)CC2)nc1.O=C[B]N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(=O)O)n3)cn2)CC1.O=C[B]N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cn2)CC1.[H-].[K+].[K][K].[K][K]

InChIInChI=1S/C27H28BF3N5O3.C26H27BF3N6O2.C26H26BF3N5O3.C25H27F3N6O.C16H15BClF3N5O.C11H15BN3O.C11H10O2.C5HCl2F3N2.4CH4.I3.5K.H/c1-39-25(38)14-20-5-3-2-4-18(20)6-8-24-22(27(29,30)31)16-33-26(35-24)34-21-7-9-23(32-15-21)19-10-12-36(13-11-19)28-17-37;28-26(29,30)21-15-33-25(35-23(21)7-5-17-3-1-2-4-19(17)13-24(31)38)34-20-6-8-22(32-14-20)18-9-11-36(12-10-18)27-16-37;28-26(29,30)21-15-32-25(34-23(21)7-5-17-3-1-2-4-19(17)13-24(37)38)33-20-6-8-22(31-14-20)18-9-11-35(12-10-18)27-16-36;26-25(27,28)20-15-32-24(33-19-6-8-21(31-14-19)17-9-11-30-12-10-17)34-22(20)7-5-16-3-1-2-4-18(16)13-23(29)35;18-14-12(16(19,20)21)8-23-15(25-14)24-11-1-2-13(22-7-11)10-3-5-26(6-4-10)17-9-27;13-10-1-2-11(14-7-10)9-3-5-15(6-4-9)12-8-16;1-3-9-6-4-5-7-10(9)8-11(12)13-2;6-3-2(5(8,9)10)1-11-4(7)12-3;;;;;1-3-2;;;;;;/h2-5,7,9,15-17,19H,6,8,10-14H2,1H3,(H,33,34,35);1-4,6,8,14-16,18H,5,7,9-13H2,(H2,31,38)(H,33,34,35);1-4,6,8,14-16,18H,5,7,9-13H2,(H,37,38)(H,32,33,34);1-4,6,8,14-15,17,30H,5,7,9-13H2,(H2,29,35)(H,32,33,34);1-2,7-10H,3-6H2,(H,23,24,25);1-2,7-9H,3-6,13H2;1,4-7H,8H2,2H3;1H;4*1H4;;;;;;;/q;;;;;;;;;;;;-1;;;;;+1;-1

InChIKeyRDPNXBZCLKAGHA-UHFFFAOYSA-N

MW3715.78 g/mol

LogP20.54

Rot. Bonds48

About CID 159120023

CID 159120023 (PubChem CID 159120023) has the molecular formula C151H166B5Cl3F18I3K5N32O13- and a molecular weight of 3715.78 g/mol.

Molecular Properties

Compound Name	CID 159120023
PubChem CID	159120023
Molecular Formula	C151H166B5Cl3F18I3K5N32O13-
Molecular Weight	3715.78 g/mol
Exact Mass	3712.79
IUPAC Name	—
SMILES	C.C.C.C.C#Cc1ccccc1CC(=O)OC.COC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCN([B]C=O)CC3)nc2)ncc1C(F)(F)F.FC(F)(F)c1cnc(Cl)nc1Cl.I[I-]I.NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCN([B]C=O)CC3)nc2)ncc1C(F)(F)F.NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCNCC3)nc2)ncc1C(F)(F)F.Nc1ccc(C2CCN([B]C=O)CC2)nc1.O=C[B]N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(=O)O)n3)cn2)CC1.O=C[B]N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cn2)CC1.[H-].[K+].[K][K].[K][K]
InChI	InChI=1S/C27H28BF3N5O3.C26H27BF3N6O2.C26H26BF3N5O3.C25H27F3N6O.C16H15BClF3N5O.C11H15BN3O.C11H10O2.C5HCl2F3N2.4CH4.I3.5K.H/c1-39-25(38)14-20-5-3-2-4-18(20)6-8-24-22(27(29,30)31)16-33-26(35-24)34-21-7-9-23(32-15-21)19-10-12-36(13-11-19)28-17-37;28-26(29,30)21-15-33-25(35-23(21)7-5-17-3-1-2-4-19(17)13-24(31)38)34-20-6-8-22(32-14-20)18-9-11-36(12-10-18)27-16-37;28-26(29,30)21-15-32-25(34-23(21)7-5-17-3-1-2-4-19(17)13-24(37)38)33-20-6-8-22(31-14-20)18-9-11-35(12-10-18)27-16-36;26-25(27,28)20-15-32-24(33-19-6-8-21(31-14-19)17-9-11-30-12-10-17)34-22(20)7-5-16-3-1-2-4-18(16)13-23(29)35;18-14-12(16(19,20)21)8-23-15(25-14)24-11-1-2-13(22-7-11)10-3-5-26(6-4-10)17-9-27;13-10-1-2-11(14-7-10)9-3-5-15(6-4-9)12-8-16;1-3-9-6-4-5-7-10(9)8-11(12)13-2;6-3-2(5(8,9)10)1-11-4(7)12-3;;;;;1-3-2;;;;;;/h2-5,7,9,15-17,19H,6,8,10-14H2,1H3,(H,33,34,35);1-4,6,8,14-16,18H,5,7,9-13H2,(H2,31,38)(H,33,34,35);1-4,6,8,14-16,18H,5,7,9-13H2,(H,37,38)(H,32,33,34);1-4,6,8,14-15,17,30H,5,7,9-13H2,(H2,29,35)(H,32,33,34);1-2,7-10H,3-6H2,(H,23,24,25);1-2,7-9H,3-6,13H2;1,4-7H,8H2,2H3;1H;4*1H4;;;;;;;/q;;;;;;;;;;;;-1;;;;;+1;-1
InChIKey	RDPNXBZCLKAGHA-UHFFFAOYSA-N
XLogP	20.54
TPSA	607.85 Å²
H-Bond Donors	10
H-Bond Acceptors	42
Rotatable Bonds	48
Heavy Atoms	230
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3715.78
LogP ≤ 5	20.54
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	42

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159120023?

The IUPAC name of CID 159120023 (CID 159120023) is not available.

What is the SMILES notation for CID 159120023?

The canonical SMILES for CID 159120023 is C.C.C.C.C#Cc1ccccc1CC(=O)OC.COC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCN([B]C=O)CC3)nc2)ncc1C(F)(F)F.FC(F)(F)c1cnc(Cl)nc1Cl.I[I-]I.NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCN([B]C=O)CC3)nc2)ncc1C(F)(F)F.NC(=O)Cc1ccccc1CCc1nc(Nc2ccc(C3CCNCC3)nc2)ncc1C(F)(F)F.Nc1ccc(C2CCN([B]C=O)CC2)nc1.O=C[B]N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(CCc4ccccc4CC(=O)O)n3)cn2)CC1.O=C[B]N1CCC(c2ccc(Nc3ncc(C(F)(F)F)c(Cl)n3)cn2)CC1.[H-].[K+].[K][K].[K][K].

What is the InChIKey of CID 159120023?

The InChIKey is RDPNXBZCLKAGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BF3N5O3.C26H27BF3N6O2.C26H26BF3N5O3.C25H27F3N6O.C16H15BClF3N5O.C11H15BN3O.C11H10O2.C5HCl2F3N2.4CH4.I3.5K.H/c1-39-25(38)14-20-5-3-2-4-18(20)6-8-24-22(27(29,30)31)16-33-26(35-24)34-21-7-9-23(32-15-21)19-10-12-36(13-11-19)28-17-37;28-26(29,30)21-15-33-25(35-23(21)7-5-17-3-1-2-4-19(17)13-24(31)38)34-20-6-8-22(32-14-20)18-9-11-36(12-10-18)27-16-37;28-26(29,30)21-15-32-25(34-23(21)7-5-17-3-1-2-4-19(17)13-24(37)38)33-20-6-8-22(31-14-20)18-9-11-35(12-10-18)27-16-36;26-25(27,28)20-15-32-24(33-19-6-8-21(31-14-19)17-9-11-30-12-10-17)34-22(20)7-5-16-3-1-2-4-18(16)13-23(29)35;18-14-12(16(19,20)21)8-23-15(25-14)24-11-1-2-13(22-7-11)10-3-5-26(6-4-10)17-9-27;13-10-1-2-11(14-7-10)9-3-5-15(6-4-9)12-8-16;1-3-9-6-4-5-7-10(9)8-11(12)13-2;6-3-2(5(8,9)10)1-11-4(7)12-3;;;;;1-3-2;;;;;;/h2-5,7,9,15-17,19H,6,8,10-14H2,1H3,(H,33,34,35);1-4,6,8,14-16,18H,5,7,9-13H2,(H2,31,38)(H,33,34,35);1-4,6,8,14-16,18H,5,7,9-13H2,(H,37,38)(H,32,33,34);1-4,6,8,14-15,17,30H,5,7,9-13H2,(H2,29,35)(H,32,33,34);1-2,7-10H,3-6H2,(H,23,24,25);1-2,7-9H,3-6,13H2;1,4-7H,8H2,2H3;1H;4*1H4;;;;;;;/q;;;;;;;;;;;;-1;;;;;+1;-1.

What are the key properties of CID 159120023?

CID 159120023 has a molecular weight of 3715.78 g/mol, XLogP of 20.54, 48 rotatable bonds, 10 hydrogen bond donors, and 42 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159120023 is sourced from PubChem (CID 159120023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).