CID 156718359

C44H55BN5+ — CID 156718359

IUPAC—
SMILESC#CNCCc1cc2c(c(-c3ccc(C)cc3)n1)C2.C#C[N+]1(CC)CCC(C#N)C1.C=C.CC1CC1.Cc1cc(C)c2ncccc2c1.[B]C
InChIInChI=1S/C17H16N2.C11H11N.C9H13N2.C4H8.C2H4.CH3B/c1-3-18-9-8-15-10-14-11-16(14)17(19-15)13-6-4-12(2)5-7-13;1-8-6-9(2)11-10(7-8)4-3-5-12-11;1-3-11(4-2)6-5-9(7-10)8-11;1-4-2-3-4;2*1-2/h1,4-7,10,18H,8-9,11H2,2H3;3-7H,1-2H3;1,9H,4-6,8H2,2H3;4H,2-3H2,1H3;1-2H2;1H3/q;;+1;;;
InChIKeyDVMUABXPSVRJHR-UHFFFAOYSA-N
MW664.77 g/mol
LogP8.91
Rot. Bonds5

About CID 156718359

CID 156718359 (PubChem CID 156718359) has the molecular formula C44H55BN5+ and a molecular weight of 664.77 g/mol.

Molecular Properties

Compound NameCID 156718359
PubChem CID156718359
Molecular FormulaC44H55BN5+
Molecular Weight664.77 g/mol
Exact Mass664.45
IUPAC Name—
SMILESC#CNCCc1cc2c(c(-c3ccc(C)cc3)n1)C2.C#C[N+]1(CC)CCC(C#N)C1.C=C.CC1CC1.Cc1cc(C)c2ncccc2c1.[B]C
InChIInChI=1S/C17H16N2.C11H11N.C9H13N2.C4H8.C2H4.CH3B/c1-3-18-9-8-15-10-14-11-16(14)17(19-15)13-6-4-12(2)5-7-13;1-8-6-9(2)11-10(7-8)4-3-5-12-11;1-3-11(4-2)6-5-9(7-10)8-11;1-4-2-3-4;2*1-2/h1,4-7,10,18H,8-9,11H2,2H3;3-7H,1-2H3;1,9H,4-6,8H2,2H3;4H,2-3H2,1H3;1-2H2;1H3/q;;+1;;;
InChIKeyDVMUABXPSVRJHR-UHFFFAOYSA-N
XLogP8.91
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.77
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 156718359?
The IUPAC name of CID 156718359 (CID 156718359) is not available.
What is the SMILES notation for CID 156718359?
The canonical SMILES for CID 156718359 is C#CNCCc1cc2c(c(-c3ccc(C)cc3)n1)C2.C#C[N+]1(CC)CCC(C#N)C1.C=C.CC1CC1.Cc1cc(C)c2ncccc2c1.[B]C.
What is the InChIKey of CID 156718359?
The InChIKey is DVMUABXPSVRJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2.C11H11N.C9H13N2.C4H8.C2H4.CH3B/c1-3-18-9-8-15-10-14-11-16(14)17(19-15)13-6-4-12(2)5-7-13;1-8-6-9(2)11-10(7-8)4-3-5-12-11;1-3-11(4-2)6-5-9(7-10)8-11;1-4-2-3-4;2*1-2/h1,4-7,10,18H,8-9,11H2,2H3;3-7H,1-2H3;1,9H,4-6,8H2,2H3;4H,2-3H2,1H3;1-2H2;1H3/q;;+1;;;.
What are the key properties of CID 156718359?
CID 156718359 has a molecular weight of 664.77 g/mol, XLogP of 8.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156718359 is sourced from PubChem (CID 156718359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).