CID 165083465

C90H246B10 — CID 165083465

IUPAC—
SMILESC.C.C.C.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.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC#CC.[B].[B]B([B])[B].[B][B].[B][B][B]
InChIInChI=1S/C6H2.C5H4.C4H6.C3H4.26C2H6.C2H2.18CH4.B4.B3.B2.B/c1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;27*1-2;;;;;;;;;;;;;;;;;;;1-4(2)3;1-3-2;1-2;/h1-2H;1H,2H3;1-2H3;1H,2H3;26*1-2H3;1-2H;18*1H4;;;;
InChIKeyNYPGKFFZIVSPHA-UHFFFAOYSA-N
MW1437.08 g/mol
LogP37.14
Rot. Bonds

About CID 165083465

CID 165083465 (PubChem CID 165083465) has the molecular formula C90H246B10 and a molecular weight of 1437.08 g/mol.

Molecular Properties

Compound NameCID 165083465
PubChem CID165083465
Molecular FormulaC90H246B10
Molecular Weight1437.08 g/mol
Exact Mass1438.02
IUPAC Name—
SMILESC.C.C.C.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.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC#CC.[B].[B]B([B])[B].[B][B].[B][B][B]
InChIInChI=1S/C6H2.C5H4.C4H6.C3H4.26C2H6.C2H2.18CH4.B4.B3.B2.B/c1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;27*1-2;;;;;;;;;;;;;;;;;;;1-4(2)3;1-3-2;1-2;/h1-2H;1H,2H3;1-2H3;1H,2H3;26*1-2H3;1-2H;18*1H4;;;;
InChIKeyNYPGKFFZIVSPHA-UHFFFAOYSA-N
XLogP37.14
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms100
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001437.08
LogP ≤ 537.14
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 165028443
CID 165028443
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 165083465?
The IUPAC name of CID 165083465 (CID 165083465) is not available.
What is the SMILES notation for CID 165083465?
The canonical SMILES for CID 165083465 is C.C.C.C.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.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC.CC#CC.[B].[B]B([B])[B].[B][B].[B][B][B].
What is the InChIKey of CID 165083465?
The InChIKey is NYPGKFFZIVSPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2.C5H4.C4H6.C3H4.26C2H6.C2H2.18CH4.B4.B3.B2.B/c1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;27*1-2;;;;;;;;;;;;;;;;;;;1-4(2)3;1-3-2;1-2;/h1-2H;1H,2H3;1-2H3;1H,2H3;26*1-2H3;1-2H;18*1H4;;;;.
What are the key properties of CID 165083465?
CID 165083465 has a molecular weight of 1437.08 g/mol, XLogP of 37.14, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for CID 165083465 is sourced from PubChem (CID 165083465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).