CID 159095661

About CID 159095661

CID 159095661 (PubChem CID 159095661) has the molecular formula C88H94B4Cl2F6I15N17O12-2 and a molecular weight of 3713.53 g/mol.

Molecular Properties

Compound Name	CID 159095661
PubChem CID	159095661
Molecular Formula	C88H94B4Cl2F6I15N17O12-2
Molecular Weight	3713.53 g/mol
Exact Mass	3712.26
IUPAC Name	—
SMILES	C#Cc1ccccc1CC(=O)OC.COC(=O)Cc1ccccc1C#Cc1nc(Cc2ccc(N3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.Cl.I.II.II(I)I.I[I-]I.I[I-]I(I)I.Nc1ccc(N2CCN([B]C=O)CC2)cc1.O=C[B]N1CCN(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.O=C[B]N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.O=[N+]([O-])c1ccc(N2CCNCC2)cc1
InChI	InChI=1S/C28H25BF3N4O3.C17H16BClF3N4O.C11H13BN3O3.C11H15BN3O.C11H10O2.C10H13N3O2.ClH.I5.I4.I3.I2.HI/c1-39-27(38)17-22-5-3-2-4-21(22)8-11-25-24(28(30,31)32)18-33-26(34-25)16-20-6-9-23(10-7-20)35-12-14-36(15-13-35)29-19-37;19-16-14(17(20,21)22)10-23-15(24-16)9-12-1-3-13(4-2-12)25-5-7-26(8-6-25)18-11-27;16-9-12-14-7-5-13(6-8-14)10-1-3-11(4-2-10)15(17)18;13-10-1-3-11(4-2-10)14-5-7-15(8-6-14)12-9-16;1-3-9-6-4-5-7-10(9)8-11(12)13-2;14-13(15)10-3-1-9(2-4-10)12-7-5-11-6-8-12;;1-4-5(2)3;1-4(2)3;1-3-2;1-2;/h2-7,9-10,18-19H,12-17H2,1H3;1-4,10-11H,5-9H2;1-4,9H,5-8H2;1-4,9H,5-8,13H2;1,4-7H,8H2,2H3;1-4,11H,5-8H2;1H;;;;;1H/q;;;;;;;-1;;-1;;
InChIKey	HOAKHLZFPAAOGR-UHFFFAOYSA-N
XLogP	14.59
TPSA	325.93 Å²
H-Bond Donors	2
H-Bond Acceptors	27
Rotatable Bonds	24
Heavy Atoms	144
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3713.53
LogP ≤ 5	14.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of CID 159095661?

The IUPAC name of CID 159095661 (CID 159095661) is not available.

What is the SMILES notation for CID 159095661?

The canonical SMILES for CID 159095661 is C#Cc1ccccc1CC(=O)OC.COC(=O)Cc1ccccc1C#Cc1nc(Cc2ccc(N3CCN([B]C=O)CC3)cc2)ncc1C(F)(F)F.Cl.I.II.II(I)I.I[I-]I.I[I-]I(I)I.Nc1ccc(N2CCN([B]C=O)CC2)cc1.O=C[B]N1CCN(c2ccc(Cc3ncc(C(F)(F)F)c(Cl)n3)cc2)CC1.O=C[B]N1CCN(c2ccc([N+](=O)[O-])cc2)CC1.O=[N+]([O-])c1ccc(N2CCNCC2)cc1.

What is the InChIKey of CID 159095661?

The InChIKey is HOAKHLZFPAAOGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25BF3N4O3.C17H16BClF3N4O.C11H13BN3O3.C11H15BN3O.C11H10O2.C10H13N3O2.ClH.I5.I4.I3.I2.HI/c1-39-27(38)17-22-5-3-2-4-21(22)8-11-25-24(28(30,31)32)18-33-26(34-25)16-20-6-9-23(10-7-20)35-12-14-36(15-13-35)29-19-37;19-16-14(17(20,21)22)10-23-15(24-16)9-12-1-3-13(4-2-12)25-5-7-26(8-6-25)18-11-27;16-9-12-14-7-5-13(6-8-14)10-1-3-11(4-2-10)15(17)18;13-10-1-3-11(4-2-10)14-5-7-15(8-6-14)12-9-16;1-3-9-6-4-5-7-10(9)8-11(12)13-2;14-13(15)10-3-1-9(2-4-10)12-7-5-11-6-8-12;;1-4-5(2)3;1-4(2)3;1-3-2;1-2;/h2-7,9-10,18-19H,12-17H2,1H3;1-4,10-11H,5-9H2;1-4,9H,5-8H2;1-4,9H,5-8,13H2;1,4-7H,8H2,2H3;1-4,11H,5-8H2;1H;;;;;1H/q;;;;;;;-1;;-1;;.

What are the key properties of CID 159095661?

CID 159095661 has a molecular weight of 3713.53 g/mol, XLogP of 14.59, 24 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for CID 159095661 is sourced from PubChem (CID 159095661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).