CID 165028443

C34H74B10 — CID 165028443

IUPAC—
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C#C.C#CC.C#CC#CC.C#CC#CC#C.CC#CC.[B].[B]B([B])[B].[B][B].[B][B][B]
InChIInChI=1S/C6H2.C5H4.C4H6.C3H4.C2H2.14CH4.B4.B3.B2.B/c1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;;;;;;;;;;;;;;;1-4(2)3;1-3-2;1-2;/h1-2H;1H,2H3;1-2H3;1H,2H3;1-2H;14*1H4;;;;
InChIKeyCDAKJYOEIMFSHS-UHFFFAOYSA-N
MW591.09 g/mol
LogP7.91
Rot. Bonds

About CID 165028443

CID 165028443 (PubChem CID 165028443) has the molecular formula C34H74B10 and a molecular weight of 591.09 g/mol.

Molecular Properties

Compound NameCID 165028443
PubChem CID165028443
Molecular FormulaC34H74B10
Molecular Weight591.09 g/mol
Exact Mass592.67
IUPAC Name—
SMILESC.C.C.C.C.C.C.C.C.C.C.C.C.C.C#C.C#CC.C#CC#CC.C#CC#CC#C.CC#CC.[B].[B]B([B])[B].[B][B].[B][B][B]
InChIInChI=1S/C6H2.C5H4.C4H6.C3H4.C2H2.14CH4.B4.B3.B2.B/c1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;;;;;;;;;;;;;;;1-4(2)3;1-3-2;1-2;/h1-2H;1H,2H3;1-2H3;1H,2H3;1-2H;14*1H4;;;;
InChIKeyCDAKJYOEIMFSHS-UHFFFAOYSA-N
XLogP7.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500591.09
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

CID 165083465
CID 165083465
acetylene;but-2-yne;cerium;deca-1,3,5,7,9-pentayne;dodeca-2,4,6,8,10-pentayne;hepta-1,3,5-triyne;hexa-1,3,5-triyne;methane;nona-1,3,5,7-tetrayne;octa-2,4,6-triyne;penta-1,3-diyne;prop-1-yne;tetradeca-1,3,5,7,9,11,13-heptayne;trideca-1,3,5,7,9,11-hexayne;undeca-1,3,5,7,9-pentayne
CID 161084489
tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-hexacosayne
CID 20755377
pentahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontayne
CID 21043403
hentetracontadicta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189,191,193,195,197,199,201,203,205,207,209,211,213,215,217,219,221,223,225,227,229,231,233,235,237,239-icosahectayne
CID 59401162
trioctacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181-hennonacontayne
CID 123903033
deca-1,3,5,7,9-pentayne;dodeca-2,4,6,8,10-pentayne;hexadeca-2,4,6,8,10,12,14-heptayne;hexa-1,3,5-triyne;octa-2,4,6-triyne;tetradeca-1,3,5,7,9,11,13-heptayne
CID 159349668
heptanonacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189,191,193,195-octanonacontayne
CID 140801165
pentaoctaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83-dotetracontayne
CID 58245595
tritriacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131-hexahexacontayne
CID 58354339
CID 160529560
CID 160529560
but-2-yne;bis(prop-1-yne)
CID 159474531

Frequently Asked Questions

What is the IUPAC name of CID 165028443?
The IUPAC name of CID 165028443 (CID 165028443) is not available.
What is the SMILES notation for CID 165028443?
The canonical SMILES for CID 165028443 is C.C.C.C.C.C.C.C.C.C.C.C.C.C.C#C.C#CC.C#CC#CC.C#CC#CC#C.CC#CC.[B].[B]B([B])[B].[B][B].[B][B][B].
What is the InChIKey of CID 165028443?
The InChIKey is CDAKJYOEIMFSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2.C5H4.C4H6.C3H4.C2H2.14CH4.B4.B3.B2.B/c1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;;;;;;;;;;;;;;;1-4(2)3;1-3-2;1-2;/h1-2H;1H,2H3;1-2H3;1H,2H3;1-2H;14*1H4;;;;.
What are the key properties of CID 165028443?
CID 165028443 has a molecular weight of 591.09 g/mol, XLogP of 7.91, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165028443 is sourced from PubChem (CID 165028443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).