CID 158555659

C180H268BFN15O5S — CID 158555659

IUPAC—
SMILESCCCN1CCN(c2ccc(C)cc2)CC1.COc1cc(C)cc(OC)c1.C[B]C.Cc1ccc(C2CCNCC2)cc1.Cc1ccc(CCN2CCCCC2)cc1.Cc1ccc(CN2CCCC(C)(C)C2)cc1.Cc1ccc(CN2CCCC(C)C2)cc1.Cc1ccc(N2CCCCC2)cc1.Cc1ccc(N2CCCCC2)cc1.Cc1ccc(N2CCCCC2)nc1.Cc1ccc(N2CCCCC2)s1.Cc1ccc(N2CCN(C)CC2)cc1.Cc1ccc(OCC2CCCCC2)cc1.Cc1ccc(OCCN2CCC(C)(F)CC2)cc1.Cc1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C15H22FNO.C15H23N.C14H22N2.C14H21NO.2C14H21N.C14H20O.C12H18N2.3C12H17N.C11H16N2.C10H15NS.C9H12O2.C2H6B/c1-13-3-5-14(6-4-13)18-12-11-17-9-7-15(2,16)8-10-17;1-13-5-7-14(8-6-13)11-16-10-4-9-15(2,3)12-16;1-3-8-15-9-11-16(12-10-15)14-6-4-13(2)5-7-14;1-13-5-7-14(8-6-13)16-12-11-15-9-3-2-4-10-15;1-12-5-7-14(8-6-12)11-15-9-3-4-13(2)10-15;1-13-5-7-14(8-6-13)9-12-15-10-3-2-4-11-15;1-12-7-9-14(10-8-12)15-11-13-5-3-2-4-6-13;1-11-3-5-12(6-4-11)14-9-7-13(2)8-10-14;1-10-2-4-11(5-3-10)12-6-8-13-9-7-12;2*1-11-5-7-12(8-6-11)13-9-3-2-4-10-13;1-10-5-6-11(12-9-10)13-7-3-2-4-8-13;1-9-5-6-10(12-9)11-7-3-2-4-8-11;1-7-4-8(10-2)6-9(5-7)11-3;1-3-2/h3-6H,7-12H2,1-2H3;5-8H,4,9-12H2,1-3H3;4-7H,3,8-12H2,1-2H3;5-8H,2-4,9-12H2,1H3;5-8,13H,3-4,9-11H2,1-2H3;5-8H,2-4,9-12H2,1H3;7-10,13H,2-6,11H2,1H3;3-6H,7-10H2,1-2H3;2-5,12-13H,6-9H2,1H3;2*5-8H,2-4,9-10H2,1H3;5-6,9H,2-4,7-8H2,1H3;5-6H,2-4,7-8H2,1H3;4-6H,1-3H3;1-2H3
InChIKeyREDPZKAVPTWLNK-UHFFFAOYSA-N
MW2784.10 g/mol
LogP40.81
Rot. Bonds29

About CID 158555659

CID 158555659 (PubChem CID 158555659) has the molecular formula C180H268BFN15O5S and a molecular weight of 2784.10 g/mol.

Molecular Properties

Compound NameCID 158555659
PubChem CID158555659
Molecular FormulaC180H268BFN15O5S
Molecular Weight2784.10 g/mol
Exact Mass2782.10
IUPAC Name—
SMILESCCCN1CCN(c2ccc(C)cc2)CC1.COc1cc(C)cc(OC)c1.C[B]C.Cc1ccc(C2CCNCC2)cc1.Cc1ccc(CCN2CCCCC2)cc1.Cc1ccc(CN2CCCC(C)(C)C2)cc1.Cc1ccc(CN2CCCC(C)C2)cc1.Cc1ccc(N2CCCCC2)cc1.Cc1ccc(N2CCCCC2)cc1.Cc1ccc(N2CCCCC2)nc1.Cc1ccc(N2CCCCC2)s1.Cc1ccc(N2CCN(C)CC2)cc1.Cc1ccc(OCC2CCCCC2)cc1.Cc1ccc(OCCN2CCC(C)(F)CC2)cc1.Cc1ccc(OCCN2CCCCC2)cc1
InChIInChI=1S/C15H22FNO.C15H23N.C14H22N2.C14H21NO.2C14H21N.C14H20O.C12H18N2.3C12H17N.C11H16N2.C10H15NS.C9H12O2.C2H6B/c1-13-3-5-14(6-4-13)18-12-11-17-9-7-15(2,16)8-10-17;1-13-5-7-14(8-6-13)11-16-10-4-9-15(2,3)12-16;1-3-8-15-9-11-16(12-10-15)14-6-4-13(2)5-7-14;1-13-5-7-14(8-6-13)16-12-11-15-9-3-2-4-10-15;1-12-5-7-14(8-6-12)11-15-9-3-4-13(2)10-15;1-13-5-7-14(8-6-13)9-12-15-10-3-2-4-11-15;1-12-7-9-14(10-8-12)15-11-13-5-3-2-4-6-13;1-11-3-5-12(6-4-11)14-9-7-13(2)8-10-14;1-10-2-4-11(5-3-10)12-6-8-13-9-7-12;2*1-11-5-7-12(8-6-11)13-9-3-2-4-10-13;1-10-5-6-11(12-9-10)13-7-3-2-4-8-13;1-9-5-6-10(12-9)11-7-3-2-4-8-11;1-7-4-8(10-2)6-9(5-7)11-3;1-3-2/h3-6H,7-12H2,1-2H3;5-8H,4,9-12H2,1-3H3;4-7H,3,8-12H2,1-2H3;5-8H,2-4,9-12H2,1H3;5-8,13H,3-4,9-11H2,1-2H3;5-8H,2-4,9-12H2,1H3;7-10,13H,2-6,11H2,1H3;3-6H,7-10H2,1-2H3;2-5,12-13H,6-9H2,1H3;2*5-8H,2-4,9-10H2,1H3;5-6,9H,2-4,7-8H2,1H3;5-6H,2-4,7-8H2,1H3;4-6H,1-3H3;1-2H3
InChIKeyREDPZKAVPTWLNK-UHFFFAOYSA-N
XLogP40.81
TPSA113.19 Ų
H-Bond Donors1
H-Bond Acceptors21
Rotatable Bonds29
Heavy Atoms203
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002784.10
LogP ≤ 540.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of CID 158555659?
The IUPAC name of CID 158555659 (CID 158555659) is not available.
What is the SMILES notation for CID 158555659?
The canonical SMILES for CID 158555659 is CCCN1CCN(c2ccc(C)cc2)CC1.COc1cc(C)cc(OC)c1.C[B]C.Cc1ccc(C2CCNCC2)cc1.Cc1ccc(CCN2CCCCC2)cc1.Cc1ccc(CN2CCCC(C)(C)C2)cc1.Cc1ccc(CN2CCCC(C)C2)cc1.Cc1ccc(N2CCCCC2)cc1.Cc1ccc(N2CCCCC2)cc1.Cc1ccc(N2CCCCC2)nc1.Cc1ccc(N2CCCCC2)s1.Cc1ccc(N2CCN(C)CC2)cc1.Cc1ccc(OCC2CCCCC2)cc1.Cc1ccc(OCCN2CCC(C)(F)CC2)cc1.Cc1ccc(OCCN2CCCCC2)cc1.
What is the InChIKey of CID 158555659?
The InChIKey is REDPZKAVPTWLNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22FNO.C15H23N.C14H22N2.C14H21NO.2C14H21N.C14H20O.C12H18N2.3C12H17N.C11H16N2.C10H15NS.C9H12O2.C2H6B/c1-13-3-5-14(6-4-13)18-12-11-17-9-7-15(2,16)8-10-17;1-13-5-7-14(8-6-13)11-16-10-4-9-15(2,3)12-16;1-3-8-15-9-11-16(12-10-15)14-6-4-13(2)5-7-14;1-13-5-7-14(8-6-13)16-12-11-15-9-3-2-4-10-15;1-12-5-7-14(8-6-12)11-15-9-3-4-13(2)10-15;1-13-5-7-14(8-6-13)9-12-15-10-3-2-4-11-15;1-12-7-9-14(10-8-12)15-11-13-5-3-2-4-6-13;1-11-3-5-12(6-4-11)14-9-7-13(2)8-10-14;1-10-2-4-11(5-3-10)12-6-8-13-9-7-12;2*1-11-5-7-12(8-6-11)13-9-3-2-4-10-13;1-10-5-6-11(12-9-10)13-7-3-2-4-8-13;1-9-5-6-10(12-9)11-7-3-2-4-8-11;1-7-4-8(10-2)6-9(5-7)11-3;1-3-2/h3-6H,7-12H2,1-2H3;5-8H,4,9-12H2,1-3H3;4-7H,3,8-12H2,1-2H3;5-8H,2-4,9-12H2,1H3;5-8,13H,3-4,9-11H2,1-2H3;5-8H,2-4,9-12H2,1H3;7-10,13H,2-6,11H2,1H3;3-6H,7-10H2,1-2H3;2-5,12-13H,6-9H2,1H3;2*5-8H,2-4,9-10H2,1H3;5-6,9H,2-4,7-8H2,1H3;5-6H,2-4,7-8H2,1H3;4-6H,1-3H3;1-2H3.
What are the key properties of CID 158555659?
CID 158555659 has a molecular weight of 2784.10 g/mol, XLogP of 40.81, 29 rotatable bonds, 1 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for CID 158555659 is sourced from PubChem (CID 158555659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).