CID 159214111

C96H116B2N4O6 — CID 159214111

IUPAC—
SMILESCC.CC.CC.CC.CC.Cc1cc2c(cc1C)C(C)(C)C1(C=Nc3c(cc(C)c4c(C)cccc34)O1)N2.Cc1ccc2c3c(ccc2c1)N=CC1(Nc2cc(C)c(C)cc2C1(C)C)O3.Cc1cccc2c1C(=O)CC2=O.[B]C1(C)C=Cc2c(cc(C)c3c(C)cccc23)O1.[B]C1(C)C=Cc2ccc(C)cc2O1.[H][2H]
InChIInChI=1S/C25H26N2O.C24H24N2O.C16H15BO.C11H11BO.C10H8O2.5C2H6.H2/c1-14-8-7-9-18-22(14)17(4)12-21-23(18)26-13-25(28-21)24(5,6)19-10-15(2)16(3)11-20(19)27-25;1-14-6-8-18-17(10-14)7-9-20-22(18)27-24(13-25-20)23(4,5)19-11-15(2)16(3)12-21(19)26-24;1-10-5-4-6-13-12-7-8-16(3,17)18-14(12)9-11(2)15(10)13;1-8-3-4-9-5-6-11(2,12)13-10(9)7-8;1-6-3-2-4-7-8(11)5-9(12)10(6)7;5*1-2;/h7-13,27H,1-6H3;6-13,26H,1-5H3;4-9H,1-3H3;3-7H,1-2H3;2-4H,5H2,1H3;5*1-2H3;1H/i;;;;;;;;;;1+1
InChIKeyJXKZLLACFVDRBQ-PSZXADNCSA-N
MW1444.64 g/mol
LogP25.40
Rot. Bonds

About CID 159214111

CID 159214111 (PubChem CID 159214111) has the molecular formula C96H116B2N4O6 and a molecular weight of 1444.64 g/mol.

Molecular Properties

Compound NameCID 159214111
PubChem CID159214111
Molecular FormulaC96H116B2N4O6
Molecular Weight1444.64 g/mol
Exact Mass1443.91
IUPAC Name—
SMILESCC.CC.CC.CC.CC.Cc1cc2c(cc1C)C(C)(C)C1(C=Nc3c(cc(C)c4c(C)cccc34)O1)N2.Cc1ccc2c3c(ccc2c1)N=CC1(Nc2cc(C)c(C)cc2C1(C)C)O3.Cc1cccc2c1C(=O)CC2=O.[B]C1(C)C=Cc2c(cc(C)c3c(C)cccc23)O1.[B]C1(C)C=Cc2ccc(C)cc2O1.[H][2H]
InChIInChI=1S/C25H26N2O.C24H24N2O.C16H15BO.C11H11BO.C10H8O2.5C2H6.H2/c1-14-8-7-9-18-22(14)17(4)12-21-23(18)26-13-25(28-21)24(5,6)19-10-15(2)16(3)11-20(19)27-25;1-14-6-8-18-17(10-14)7-9-20-22(18)27-24(13-25-20)23(4,5)19-11-15(2)16(3)12-21(19)26-24;1-10-5-4-6-13-12-7-8-16(3,17)18-14(12)9-11(2)15(10)13;1-8-3-4-9-5-6-11(2,12)13-10(9)7-8;1-6-3-2-4-7-8(11)5-9(12)10(6)7;5*1-2;/h7-13,27H,1-6H3;6-13,26H,1-5H3;4-9H,1-3H3;3-7H,1-2H3;2-4H,5H2,1H3;5*1-2H3;1H/i;;;;;;;;;;1+1
InChIKeyJXKZLLACFVDRBQ-PSZXADNCSA-N
XLogP25.40
TPSA119.84 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds
Heavy Atoms108
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001444.64
LogP ≤ 525.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_A(68)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 159214111?
The IUPAC name of CID 159214111 (CID 159214111) is not available.
What is the SMILES notation for CID 159214111?
The canonical SMILES for CID 159214111 is CC.CC.CC.CC.CC.Cc1cc2c(cc1C)C(C)(C)C1(C=Nc3c(cc(C)c4c(C)cccc34)O1)N2.Cc1ccc2c3c(ccc2c1)N=CC1(Nc2cc(C)c(C)cc2C1(C)C)O3.Cc1cccc2c1C(=O)CC2=O.[B]C1(C)C=Cc2c(cc(C)c3c(C)cccc23)O1.[B]C1(C)C=Cc2ccc(C)cc2O1.[H][2H].
What is the InChIKey of CID 159214111?
The InChIKey is JXKZLLACFVDRBQ-PSZXADNCSA-N. The full InChI is InChI=1S/C25H26N2O.C24H24N2O.C16H15BO.C11H11BO.C10H8O2.5C2H6.H2/c1-14-8-7-9-18-22(14)17(4)12-21-23(18)26-13-25(28-21)24(5,6)19-10-15(2)16(3)11-20(19)27-25;1-14-6-8-18-17(10-14)7-9-20-22(18)27-24(13-25-20)23(4,5)19-11-15(2)16(3)12-21(19)26-24;1-10-5-4-6-13-12-7-8-16(3,17)18-14(12)9-11(2)15(10)13;1-8-3-4-9-5-6-11(2,12)13-10(9)7-8;1-6-3-2-4-7-8(11)5-9(12)10(6)7;5*1-2;/h7-13,27H,1-6H3;6-13,26H,1-5H3;4-9H,1-3H3;3-7H,1-2H3;2-4H,5H2,1H3;5*1-2H3;1H/i;;;;;;;;;;1+1.
What are the key properties of CID 159214111?
CID 159214111 has a molecular weight of 1444.64 g/mol, XLogP of 25.40, 0 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159214111 is sourced from PubChem (CID 159214111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).