CID 157329157

C151H163B4ClF15K7N22O12 — CID 157329157

IUPAC—

SMILESC.C.C.C.C#Cc1ccccc1C1(C(=O)OC)CC1.COC(=O)C1(c2ccccc2C#Cc2nc(Cc3ccc(C4CCN([B]C=O)CC4)nc3)ncc2C(F)(F)F)CC1.COC(=O)C1(c2ccccc2CCc2nc(Cc3ccc(C4CCN([B]C=O)CC4)nc3)ncc2C(F)(F)F)CC1.NC(=O)C1(c2ccccc2CCc2nc(Cc3ccc(C4CCN([B]C=O)CC4)nc3)ncc2C(F)(F)F)CC1.NC(=O)C1(c2ccccc2CCc2nc(Cc3ccc(C4CCNCC4)nc3)ncc2C(F)(F)F)CC1.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cn2)CC1.[H-].[K+].[K][K].[K][K].[K][K]

InChIInChI=1S/C30H31BF3N4O3.C30H27BF3N4O3.C29H30BF3N5O2.C28H30F3N5O.C17H16BClF3N4O.C13H12O2.4CH4.7K.H/c2*1-41-28(40)29(12-13-29)23-5-3-2-4-21(23)7-9-26-24(30(32,33)34)18-36-27(37-26)16-20-6-8-25(35-17-20)22-10-14-38(15-11-22)31-19-39;31-29(32,33)23-17-36-26(15-19-5-7-24(35-16-19)21-9-13-38(14-10-21)30-18-39)37-25(23)8-6-20-3-1-2-4-22(20)28(11-12-28)27(34)40;29-28(30,31)22-17-35-25(15-18-5-7-23(34-16-18)20-9-13-33-14-10-20)36-24(22)8-6-19-3-1-2-4-21(19)27(11-12-27)26(32)37;19-16-13(17(20,21)22)9-24-15(25-16)7-11-1-2-14(23-8-11)12-3-5-26(6-4-12)18-10-27;1-3-10-6-4-5-7-11(10)13(8-9-13)12(14)15-2;;;;;;;;;;;;/h2-6,8,17-19,22H,7,9-16H2,1H3;2-6,8,17-19,22H,10-16H2,1H3;1-5,7,16-18,21H,6,8-15H2,(H2,34,40);1-5,7,16-17,20,33H,6,8-15H2,(H2,32,37);1-2,8-10,12H,3-7H2;1,4-7H,8-9H2,2H3;4*1H4;;;;;;;;/q;;;;;;;;;;;;;;;;+1;-1

InChIKeyFHLKVZFMBHQFCA-UHFFFAOYSA-N

MW3115.46 g/mol

LogP18.93

Rot. Bonds42

About CID 157329157

CID 157329157 (PubChem CID 157329157) has the molecular formula C151H163B4ClF15K7N22O12 and a molecular weight of 3115.46 g/mol.

Molecular Properties

Compound Name	CID 157329157
PubChem CID	157329157
Molecular Formula	C151H163B4ClF15K7N22O12
Molecular Weight	3115.46 g/mol
Exact Mass	3113.01
IUPAC Name	—
SMILES	C.C.C.C.C#Cc1ccccc1C1(C(=O)OC)CC1.COC(=O)C1(c2ccccc2C#Cc2nc(Cc3ccc(C4CCN([B]C=O)CC4)nc3)ncc2C(F)(F)F)CC1.COC(=O)C1(c2ccccc2CCc2nc(Cc3ccc(C4CCN([B]C=O)CC4)nc3)ncc2C(F)(F)F)CC1.NC(=O)C1(c2ccccc2CCc2nc(Cc3ccc(C4CCN([B]C=O)CC4)nc3)ncc2C(F)(F)F)CC1.NC(=O)C1(c2ccccc2CCc2nc(Cc3ccc(C4CCNCC4)nc3)ncc2C(F)(F)F)CC1.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cn2)CC1.[H-].[K+].[K][K].[K][K].[K][K]
InChI	InChI=1S/C30H31BF3N4O3.C30H27BF3N4O3.C29H30BF3N5O2.C28H30F3N5O.C17H16BClF3N4O.C13H12O2.4CH4.7K.H/c21-41-28(40)29(12-13-29)23-5-3-2-4-21(23)7-9-26-24(30(32,33)34)18-36-27(37-26)16-20-6-8-25(35-17-20)22-10-14-38(15-11-22)31-19-39;31-29(32,33)23-17-36-26(15-19-5-7-24(35-16-19)21-9-13-38(14-10-21)30-18-39)37-25(23)8-6-20-3-1-2-4-22(20)28(11-12-28)27(34)40;29-28(30,31)22-17-35-25(15-18-5-7-23(34-16-18)20-9-13-33-14-10-20)36-24(22)8-6-19-3-1-2-4-21(19)27(11-12-27)26(32)37;19-16-13(17(20,21)22)9-24-15(25-16)7-11-1-2-14(23-8-11)12-3-5-26(6-4-12)18-10-27;1-3-10-6-4-5-7-11(10)13(8-9-13)12(14)15-2;;;;;;;;;;;;/h2-6,8,17-19,22H,7,9-16H2,1H3;2-6,8,17-19,22H,10-16H2,1H3;1-5,7,16-18,21H,6,8-15H2,(H2,34,40);1-5,7,16-17,20,33H,6,8-15H2,(H2,32,37);1-2,8-10,12H,3-7H2;1,4-7H,8-9H2,2H3;41H4;;;;;;;;/q;;;;;;;;;;;;;;;;+1;-1
InChIKey	FHLKVZFMBHQFCA-UHFFFAOYSA-N
XLogP	18.93
TPSA	451.70 Å²
H-Bond Donors	3
H-Bond Acceptors	32
Rotatable Bonds	42
Heavy Atoms	212
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3115.46
LogP ≤ 5	18.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

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 157329157?

The IUPAC name of CID 157329157 (CID 157329157) is not available.

What is the SMILES notation for CID 157329157?

The canonical SMILES for CID 157329157 is C.C.C.C.C#Cc1ccccc1C1(C(=O)OC)CC1.COC(=O)C1(c2ccccc2C#Cc2nc(Cc3ccc(C4CCN([B]C=O)CC4)nc3)ncc2C(F)(F)F)CC1.COC(=O)C1(c2ccccc2CCc2nc(Cc3ccc(C4CCN([B]C=O)CC4)nc3)ncc2C(F)(F)F)CC1.NC(=O)C1(c2ccccc2CCc2nc(Cc3ccc(C4CCN([B]C=O)CC4)nc3)ncc2C(F)(F)F)CC1.NC(=O)C1(c2ccccc2CCc2nc(Cc3ccc(C4CCNCC4)nc3)ncc2C(F)(F)F)CC1.O=C[B]N1CCC(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cn2)CC1.[H-].[K+].[K][K].[K][K].[K][K].

What is the InChIKey of CID 157329157?

The InChIKey is FHLKVZFMBHQFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BF3N4O3.C30H27BF3N4O3.C29H30BF3N5O2.C28H30F3N5O.C17H16BClF3N4O.C13H12O2.4CH4.7K.H/c2*1-41-28(40)29(12-13-29)23-5-3-2-4-21(23)7-9-26-24(30(32,33)34)18-36-27(37-26)16-20-6-8-25(35-17-20)22-10-14-38(15-11-22)31-19-39;31-29(32,33)23-17-36-26(15-19-5-7-24(35-16-19)21-9-13-38(14-10-21)30-18-39)37-25(23)8-6-20-3-1-2-4-22(20)28(11-12-28)27(34)40;29-28(30,31)22-17-35-25(15-18-5-7-23(34-16-18)20-9-13-33-14-10-20)36-24(22)8-6-19-3-1-2-4-21(19)27(11-12-27)26(32)37;19-16-13(17(20,21)22)9-24-15(25-16)7-11-1-2-14(23-8-11)12-3-5-26(6-4-12)18-10-27;1-3-10-6-4-5-7-11(10)13(8-9-13)12(14)15-2;;;;;;;;;;;;/h2-6,8,17-19,22H,7,9-16H2,1H3;2-6,8,17-19,22H,10-16H2,1H3;1-5,7,16-18,21H,6,8-15H2,(H2,34,40);1-5,7,16-17,20,33H,6,8-15H2,(H2,32,37);1-2,8-10,12H,3-7H2;1,4-7H,8-9H2,2H3;4*1H4;;;;;;;;/q;;;;;;;;;;;;;;;;+1;-1.

What are the key properties of CID 157329157?

CID 157329157 has a molecular weight of 3115.46 g/mol, XLogP of 18.93, 42 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for CID 157329157 is sourced from PubChem (CID 157329157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).