CID 158521326

About CID 158521326

CID 158521326 (PubChem CID 158521326) has the molecular formula C146H147B4ClF15K6N17O12 and a molecular weight of 2930.15 g/mol.

Molecular Properties

Compound Name	CID 158521326
PubChem CID	158521326
Molecular Formula	C146H147B4ClF15K6N17O12
Molecular Weight	2930.15 g/mol
Exact Mass	2927.91
IUPAC Name	—
SMILES	C.C.C.C.C#Cc1ccccc1C1(C(=O)OC)CC1.COC(=O)C1(c2ccccc2C#Cc2nc(Cc3ccc(C4CN([B]C=O)C4)cc3)ncc2C(F)(F)F)CC1.COC(=O)C1(c2ccccc2CCc2nc(Cc3ccc(C4CN([B]C=O)C4)cc3)ncc2C(F)(F)F)CC1.NC(=O)C1(c2ccccc2CCc2nc(Cc3ccc(C4CN([B]C=O)C4)cc3)ncc2C(F)(F)F)CC1.NC(=O)C1(c2ccccc2CCc2nc(Cc3ccc(C4CNC4)cc3)ncc2C(F)(F)F)CC1.O=C[B]N1CC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)C1.[K][K].[K][K].[K][K]
InChI	InChI=1S/C29H28BF3N3O3.C29H24BF3N3O3.C28H27BF3N4O2.C27H27F3N4O.C16H13BClF3N3O.C13H12O2.4CH4.6K/c21-39-27(38)28(12-13-28)23-5-3-2-4-21(23)10-11-25-24(29(31,32)33)15-34-26(35-25)14-19-6-8-20(9-7-19)22-16-36(17-22)30-18-37;30-28(31,32)23-14-34-25(13-18-5-7-19(8-6-18)21-15-36(16-21)29-17-37)35-24(23)10-9-20-3-1-2-4-22(20)27(11-12-27)26(33)38;28-27(29,30)22-16-33-24(13-17-5-7-18(8-6-17)20-14-32-15-20)34-23(22)10-9-19-3-1-2-4-21(19)26(11-12-26)25(31)35;18-15-13(16(19,20)21)6-22-14(23-15)5-10-1-3-11(4-2-10)12-7-24(8-12)17-9-25;1-3-10-6-4-5-7-11(10)13(8-9-13)12(14)15-2;;;;;;;;;;/h2-9,15,18,22H,10-14,16-17H2,1H3;2-9,15,18,22H,12-14,16-17H2,1H3;1-8,14,17,21H,9-13,15-16H2,(H2,33,38);1-8,16,20,32H,9-15H2,(H2,31,35);1-4,6,9,12H,5,7-8H2;1,4-7H,8-9H2,2H3;41H4;;;;;;
InChIKey	SUHODXXBAUEFHO-UHFFFAOYSA-N
XLogP	20.94
TPSA	387.25 Å²
H-Bond Donors	3
H-Bond Acceptors	27
Rotatable Bonds	42
Heavy Atoms	201
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2930.15
LogP ≤ 5	20.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	27

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 158521326?

The IUPAC name of CID 158521326 (CID 158521326) is not available.

What is the SMILES notation for CID 158521326?

The canonical SMILES for CID 158521326 is C.C.C.C.C#Cc1ccccc1C1(C(=O)OC)CC1.COC(=O)C1(c2ccccc2C#Cc2nc(Cc3ccc(C4CN([B]C=O)C4)cc3)ncc2C(F)(F)F)CC1.COC(=O)C1(c2ccccc2CCc2nc(Cc3ccc(C4CN([B]C=O)C4)cc3)ncc2C(F)(F)F)CC1.NC(=O)C1(c2ccccc2CCc2nc(Cc3ccc(C4CN([B]C=O)C4)cc3)ncc2C(F)(F)F)CC1.NC(=O)C1(c2ccccc2CCc2nc(Cc3ccc(C4CNC4)cc3)ncc2C(F)(F)F)CC1.O=C[B]N1CC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)C1.[K][K].[K][K].[K][K].

What is the InChIKey of CID 158521326?

The InChIKey is SUHODXXBAUEFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28BF3N3O3.C29H24BF3N3O3.C28H27BF3N4O2.C27H27F3N4O.C16H13BClF3N3O.C13H12O2.4CH4.6K/c2*1-39-27(38)28(12-13-28)23-5-3-2-4-21(23)10-11-25-24(29(31,32)33)15-34-26(35-25)14-19-6-8-20(9-7-19)22-16-36(17-22)30-18-37;30-28(31,32)23-14-34-25(13-18-5-7-19(8-6-18)21-15-36(16-21)29-17-37)35-24(23)10-9-20-3-1-2-4-22(20)27(11-12-27)26(33)38;28-27(29,30)22-16-33-24(13-17-5-7-18(8-6-17)20-14-32-15-20)34-23(22)10-9-19-3-1-2-4-21(19)26(11-12-26)25(31)35;18-15-13(16(19,20)21)6-22-14(23-15)5-10-1-3-11(4-2-10)12-7-24(8-12)17-9-25;1-3-10-6-4-5-7-11(10)13(8-9-13)12(14)15-2;;;;;;;;;;/h2-9,15,18,22H,10-14,16-17H2,1H3;2-9,15,18,22H,12-14,16-17H2,1H3;1-8,14,17,21H,9-13,15-16H2,(H2,33,38);1-8,16,20,32H,9-15H2,(H2,31,35);1-4,6,9,12H,5,7-8H2;1,4-7H,8-9H2,2H3;4*1H4;;;;;;.

What are the key properties of CID 158521326?

CID 158521326 has a molecular weight of 2930.15 g/mol, XLogP of 20.94, 42 rotatable bonds, 3 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for CID 158521326 is sourced from PubChem (CID 158521326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).