CID 159688391

C152H162B4Br2ClF19K5LiN12O18Si — CID 159688391

IUPAC—

SMILESC.C.C.C.C.C.C#Cc1cc(F)ccc1CC(=O)OC.COC(=O)Cc1ccc(F)cc1Br.COC(=O)Cc1ccc(F)cc1C#C[Si](C)(C)C.COC(=O)Cc1ccc(F)cc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.COC(=O)Cc1ccc(F)cc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.O=C(O)Cc1ccc(F)cc1Br.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4cc(F)ccc4CC(=O)[O-])n3)cc2)CC1.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.[H-].[K+].[K][K].[K][K].[Li+]

InChIInChI=1S/C29H29BF4N3O3.C29H25BF4N3O3.C28H27BF4N3O3.C18H17BClF3N3O.C14H17FO2Si.C11H9FO2.C9H8BrFO2.C8H6BrFO2.6CH4.5K.Li.H/c2*1-40-28(39)16-23-6-8-24(31)15-22(23)7-9-26-25(29(32,33)34)17-35-27(36-26)14-19-2-4-20(5-3-19)21-10-12-37(13-11-21)30-18-38;30-23-7-5-22(15-27(38)39)21(14-23)6-8-25-24(28(31,32)33)16-34-26(35-25)13-18-1-3-19(4-2-18)20-9-11-36(12-10-20)29-17-37;20-17-15(18(21,22)23)10-24-16(25-17)9-12-1-3-13(4-2-12)14-5-7-26(8-6-14)19-11-27;1-17-14(16)10-11-5-6-13(15)9-12(11)7-8-18(2,3)4;1-3-8-6-10(12)5-4-9(8)7-11(13)14-2;1-13-9(12)4-6-2-3-7(11)5-8(6)10;9-7-4-6(10)2-1-5(7)3-8(11)12;;;;;;;;;;;;;/h2-6,8,15,17-18,21H,7,9-14,16H2,1H3;2-6,8,15,17-18,21H,10-14,16H2,1H3;1-5,7,14,16-17,20H,6,8-13,15H2,(H,38,39);1-4,10-11,14H,5-9H2;5-6,9H,10H2,1-4H3;1,4-6H,7H2,2H3;2-3,5H,4H2,1H3;1-2,4H,3H2,(H,11,12);6*1H4;;;;;;;/q;;;;;;;;;;;;;;;;;;2*+1;-1/p-1

InChIKeyPILXCTPELFHHAK-UHFFFAOYSA-M

MW3275.02 g/mol

LogP21.29

Rot. Bonds40

About CID 159688391

CID 159688391 (PubChem CID 159688391) has the molecular formula C152H162B4Br2ClF19K5LiN12O18Si and a molecular weight of 3275.02 g/mol.

Molecular Properties

Compound Name	CID 159688391
PubChem CID	159688391
Molecular Formula	C152H162B4Br2ClF19K5LiN12O18Si
Molecular Weight	3275.02 g/mol
Exact Mass	3270.84
IUPAC Name	—
SMILES	C.C.C.C.C.C.C#Cc1cc(F)ccc1CC(=O)OC.COC(=O)Cc1ccc(F)cc1Br.COC(=O)Cc1ccc(F)cc1C#C[Si](C)(C)C.COC(=O)Cc1ccc(F)cc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.COC(=O)Cc1ccc(F)cc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.O=C(O)Cc1ccc(F)cc1Br.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4cc(F)ccc4CC(=O)[O-])n3)cc2)CC1.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.[H-].[K+].[K][K].[K][K].[Li+]
InChI	InChI=1S/C29H29BF4N3O3.C29H25BF4N3O3.C28H27BF4N3O3.C18H17BClF3N3O.C14H17FO2Si.C11H9FO2.C9H8BrFO2.C8H6BrFO2.6CH4.5K.Li.H/c21-40-28(39)16-23-6-8-24(31)15-22(23)7-9-26-25(29(32,33)34)17-35-27(36-26)14-19-2-4-20(5-3-19)21-10-12-37(13-11-21)30-18-38;30-23-7-5-22(15-27(38)39)21(14-23)6-8-25-24(28(31,32)33)16-34-26(35-25)13-18-1-3-19(4-2-18)20-9-11-36(12-10-20)29-17-37;20-17-15(18(21,22)23)10-24-16(25-17)9-12-1-3-13(4-2-12)14-5-7-26(8-6-14)19-11-27;1-17-14(16)10-11-5-6-13(15)9-12(11)7-8-18(2,3)4;1-3-8-6-10(12)5-4-9(8)7-11(13)14-2;1-13-9(12)4-6-2-3-7(11)5-8(6)10;9-7-4-6(10)2-1-5(7)3-8(11)12;;;;;;;;;;;;;/h2-6,8,15,17-18,21H,7,9-14,16H2,1H3;2-6,8,15,17-18,21H,10-14,16H2,1H3;1-5,7,14,16-17,20H,6,8-13,15H2,(H,38,39);1-4,10-11,14H,5-9H2;5-6,9H,10H2,1-4H3;1,4-6H,7H2,2H3;2-3,5H,4H2,1H3;1-2,4H,3H2,(H,11,12);61H4;;;;;;;/q;;;;;;;;;;;;;;;;;;2*+1;-1/p-1
InChIKey	PILXCTPELFHHAK-UHFFFAOYSA-M
XLogP	21.29
TPSA	393.29 Å²
H-Bond Donors	1
H-Bond Acceptors	29
Rotatable Bonds	40
Heavy Atoms	215
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3275.02
LogP ≤ 5	21.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

Structural Alerts	{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159688391?

The IUPAC name of CID 159688391 (CID 159688391) is not available.

What is the SMILES notation for CID 159688391?

The canonical SMILES for CID 159688391 is C.C.C.C.C.C.C#Cc1cc(F)ccc1CC(=O)OC.COC(=O)Cc1ccc(F)cc1Br.COC(=O)Cc1ccc(F)cc1C#C[Si](C)(C)C.COC(=O)Cc1ccc(F)cc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.COC(=O)Cc1ccc(F)cc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.O=C(O)Cc1ccc(F)cc1Br.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(CCc4cc(F)ccc4CC(=O)[O-])n3)cc2)CC1.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.[H-].[K+].[K][K].[K][K].[Li+].

What is the InChIKey of CID 159688391?

The InChIKey is PILXCTPELFHHAK-UHFFFAOYSA-M. The full InChI is InChI=1S/C29H29BF4N3O3.C29H25BF4N3O3.C28H27BF4N3O3.C18H17BClF3N3O.C14H17FO2Si.C11H9FO2.C9H8BrFO2.C8H6BrFO2.6CH4.5K.Li.H/c2*1-40-28(39)16-23-6-8-24(31)15-22(23)7-9-26-25(29(32,33)34)17-35-27(36-26)14-19-2-4-20(5-3-19)21-10-12-37(13-11-21)30-18-38;30-23-7-5-22(15-27(38)39)21(14-23)6-8-25-24(28(31,32)33)16-34-26(35-25)13-18-1-3-19(4-2-18)20-9-11-36(12-10-20)29-17-37;20-17-15(18(21,22)23)10-24-16(25-17)9-12-1-3-13(4-2-12)14-5-7-26(8-6-14)19-11-27;1-17-14(16)10-11-5-6-13(15)9-12(11)7-8-18(2,3)4;1-3-8-6-10(12)5-4-9(8)7-11(13)14-2;1-13-9(12)4-6-2-3-7(11)5-8(6)10;9-7-4-6(10)2-1-5(7)3-8(11)12;;;;;;;;;;;;;/h2-6,8,15,17-18,21H,7,9-14,16H2,1H3;2-6,8,15,17-18,21H,10-14,16H2,1H3;1-5,7,14,16-17,20H,6,8-13,15H2,(H,38,39);1-4,10-11,14H,5-9H2;5-6,9H,10H2,1-4H3;1,4-6H,7H2,2H3;2-3,5H,4H2,1H3;1-2,4H,3H2,(H,11,12);6*1H4;;;;;;;/q;;;;;;;;;;;;;;;;;;2*+1;-1/p-1.

What are the key properties of CID 159688391?

CID 159688391 has a molecular weight of 3275.02 g/mol, XLogP of 21.29, 40 rotatable bonds, 1 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159688391 is sourced from PubChem (CID 159688391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).