CID 158189301

C146H158B3Br2ClF19K6N18O11Si — CID 158189301

IUPAC—

SMILESC.C.C.C.C.C.C#Cc1ccc(F)cc1CC(N)=O.C[Si](C)(C)C#Cc1ccc(F)cc1CC(N)=O.NC(=O)Cc1cc(F)ccc1Br.NC(=O)Cc1cc(F)ccc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.NC(=O)Cc1cc(F)ccc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.NC(=O)Cc1cc(F)ccc1CCc1nc(Cc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F.O=C(O)Cc1cc(F)ccc1Br.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.[K][K].[K][K].[K][K]

InChIInChI=1S/C28H28BF4N4O2.C28H24BF4N4O2.C27H28F4N4O.C18H17BClF3N3O.C13H16FNOSi.C10H8FNO.C8H7BrFNO.C8H6BrFO2.6CH4.6K/c2*30-23-7-5-20(22(14-23)15-26(34)39)6-8-25-24(28(31,32)33)16-35-27(36-25)13-18-1-3-19(4-2-18)21-9-11-37(12-10-21)29-17-38;28-22-7-5-19(21(14-22)15-25(32)36)6-8-24-23(27(29,30)31)16-34-26(35-24)13-17-1-3-18(4-2-17)20-9-11-33-12-10-20;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(2,3)7-6-10-4-5-12(14)8-11(10)9-13(15)16;1-2-7-3-4-9(11)5-8(7)6-10(12)13;2*9-7-2-1-6(10)3-5(7)4-8(11)12;;;;;;;;;;;;/h1-5,7,14,16-17,21H,6,8-13,15H2,(H2,34,39);1-5,7,14,16-17,21H,9-13,15H2,(H2,34,39);1-5,7,14,16,20,33H,6,8-13,15H2,(H2,32,36);1-4,10-11,14H,5-9H2;4-5,8H,9H2,1-3H3,(H2,15,16);1,3-5H,6H2,(H2,12,13);1-3H,4H2,(H2,11,12);1-3H,4H2,(H,11,12);6*1H4;;;;;;

InChIKeyYOHNWKLNLATZLF-UHFFFAOYSA-N

MW3192.32 g/mol

LogP24.18

Rot. Bonds38

About CID 158189301

CID 158189301 (PubChem CID 158189301) has the molecular formula C146H158B3Br2ClF19K6N18O11Si and a molecular weight of 3192.32 g/mol.

Molecular Properties

Compound Name	CID 158189301
PubChem CID	158189301
Molecular Formula	C146H158B3Br2ClF19K6N18O11Si
Molecular Weight	3192.32 g/mol
Exact Mass	3187.80
IUPAC Name	—
SMILES	C.C.C.C.C.C.C#Cc1ccc(F)cc1CC(N)=O.C[Si](C)(C)C#Cc1ccc(F)cc1CC(N)=O.NC(=O)Cc1cc(F)ccc1Br.NC(=O)Cc1cc(F)ccc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.NC(=O)Cc1cc(F)ccc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.NC(=O)Cc1cc(F)ccc1CCc1nc(Cc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F.O=C(O)Cc1cc(F)ccc1Br.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.[K][K].[K][K].[K][K]
InChI	InChI=1S/C28H28BF4N4O2.C28H24BF4N4O2.C27H28F4N4O.C18H17BClF3N3O.C13H16FNOSi.C10H8FNO.C8H7BrFNO.C8H6BrFO2.6CH4.6K/c230-23-7-5-20(22(14-23)15-26(34)39)6-8-25-24(28(31,32)33)16-35-27(36-25)13-18-1-3-19(4-2-18)21-9-11-37(12-10-21)29-17-38;28-22-7-5-19(21(14-22)15-25(32)36)6-8-24-23(27(29,30)31)16-34-26(35-24)13-17-1-3-18(4-2-17)20-9-11-33-12-10-20;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(2,3)7-6-10-4-5-12(14)8-11(10)9-13(15)16;1-2-7-3-4-9(11)5-8(7)6-10(12)13;29-7-2-1-6(10)3-5(7)4-8(11)12;;;;;;;;;;;;/h1-5,7,14,16-17,21H,6,8-13,15H2,(H2,34,39);1-5,7,14,16-17,21H,9-13,15H2,(H2,34,39);1-5,7,14,16,20,33H,6,8-13,15H2,(H2,32,36);1-4,10-11,14H,5-9H2;4-5,8H,9H2,1-3H3,(H2,15,16);1,3-5H,6H2,(H2,12,13);1-3H,4H2,(H2,11,12);1-3H,4H2,(H,11,12);6*1H4;;;;;;
InChIKey	YOHNWKLNLATZLF-UHFFFAOYSA-N
XLogP	24.18
TPSA	471.92 Å²
H-Bond Donors	8
H-Bond Acceptors	22
Rotatable Bonds	38
Heavy Atoms	207
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3192.32
LogP ≤ 5	24.18
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

Structural Alerts	{'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 158189301?

The IUPAC name of CID 158189301 (CID 158189301) is not available.

What is the SMILES notation for CID 158189301?

The canonical SMILES for CID 158189301 is C.C.C.C.C.C.C#Cc1ccc(F)cc1CC(N)=O.C[Si](C)(C)C#Cc1ccc(F)cc1CC(N)=O.NC(=O)Cc1cc(F)ccc1Br.NC(=O)Cc1cc(F)ccc1C#Cc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.NC(=O)Cc1cc(F)ccc1CCc1nc(Cc2ccc(C3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.NC(=O)Cc1cc(F)ccc1CCc1nc(Cc2ccc(C3CCNCC3)cc2)ncc1C(F)(F)F.O=C(O)Cc1cc(F)ccc1Br.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.[K][K].[K][K].[K][K].

What is the InChIKey of CID 158189301?

The InChIKey is YOHNWKLNLATZLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28BF4N4O2.C28H24BF4N4O2.C27H28F4N4O.C18H17BClF3N3O.C13H16FNOSi.C10H8FNO.C8H7BrFNO.C8H6BrFO2.6CH4.6K/c2*30-23-7-5-20(22(14-23)15-26(34)39)6-8-25-24(28(31,32)33)16-35-27(36-25)13-18-1-3-19(4-2-18)21-9-11-37(12-10-21)29-17-38;28-22-7-5-19(21(14-22)15-25(32)36)6-8-24-23(27(29,30)31)16-34-26(35-24)13-17-1-3-18(4-2-17)20-9-11-33-12-10-20;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(2,3)7-6-10-4-5-12(14)8-11(10)9-13(15)16;1-2-7-3-4-9(11)5-8(7)6-10(12)13;2*9-7-2-1-6(10)3-5(7)4-8(11)12;;;;;;;;;;;;/h1-5,7,14,16-17,21H,6,8-13,15H2,(H2,34,39);1-5,7,14,16-17,21H,9-13,15H2,(H2,34,39);1-5,7,14,16,20,33H,6,8-13,15H2,(H2,32,36);1-4,10-11,14H,5-9H2;4-5,8H,9H2,1-3H3,(H2,15,16);1,3-5H,6H2,(H2,12,13);1-3H,4H2,(H2,11,12);1-3H,4H2,(H,11,12);6*1H4;;;;;;.

What are the key properties of CID 158189301?

CID 158189301 has a molecular weight of 3192.32 g/mol, XLogP of 24.18, 38 rotatable bonds, 8 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158189301 is sourced from PubChem (CID 158189301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).