CID 159181295

C425H143NO28S — CID 159181295

IUPAC—
SMILESC.C.C#C.C#CC.C#CC.C#CC.C#CC#CC.C#CC#CC#C.C#CC#CC#CC.C#CC#CC#CC#CC.C#CC#CC#CC#CC.C#CC#CC#CC#CC.C#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#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#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#CC#CC.N.O.O=O.OOO.OOOO.OOOOO.OOOOOO.OOOOOOO.S
InChIInChI=1S/C29H4.C28H6.C27H4.C26H2.C25H4.C23H4.C22H2.C21H4.C20H6.C19H4.C18H2.C17H4.C16H6.C15H4.C14H2.C13H4.C12H6.C10H2.3C9H4.C8H6.C7H4.C6H2.C5H4.C4H6.3C3H4.C2H2.2CH4.H3N.H2O7.H2O6.H2O5.H2O4.H2O3.O2.H2O.H2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-5-7-9-11-12-10-8-6-4-2;1-3-5-7-9-10-8-6-4-2;3*1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;3*1-3-2;1-2;;;;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;;/h1H,2H3;1-2H3;1H,2H3;1-2H;1H,2H3;1H,2H3;1-2H;1H,2H3;1-2H3;1H,2H3;1-2H;1H,2H3;1-2H3;1H,2H3;1-2H;1H,2H3;1-2H3;1-2H;3*1H,2H3;1-2H3;1H,2H3;1-2H;1H,2H3;1-2H3;3*1H,2H3;1-2H;2*1H4;1H3;1-2H;1-2H;1-2H;1-2H;1-2H;;2*1H2
InChIKeyCEQPRPCSMDPFNY-UHFFFAOYSA-N
MW5742.87 g/mol
LogP19.21
Rot. Bonds10

About CID 159181295

CID 159181295 (PubChem CID 159181295) has the molecular formula C425H143NO28S and a molecular weight of 5742.87 g/mol.

Molecular Properties

Compound NameCID 159181295
PubChem CID159181295
Molecular FormulaC425H143NO28S
Molecular Weight5742.87 g/mol
Exact Mass5737.95
IUPAC Name—
SMILESC.C.C#C.C#CC.C#CC.C#CC.C#CC#CC.C#CC#CC#C.C#CC#CC#CC.C#CC#CC#CC#CC.C#CC#CC#CC#CC.C#CC#CC#CC#CC.C#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#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#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#CC#CC.N.O.O=O.OOO.OOOO.OOOOO.OOOOOO.OOOOOOO.S
InChIInChI=1S/C29H4.C28H6.C27H4.C26H2.C25H4.C23H4.C22H2.C21H4.C20H6.C19H4.C18H2.C17H4.C16H6.C15H4.C14H2.C13H4.C12H6.C10H2.3C9H4.C8H6.C7H4.C6H2.C5H4.C4H6.3C3H4.C2H2.2CH4.H3N.H2O7.H2O6.H2O5.H2O4.H2O3.O2.H2O.H2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-5-7-9-11-12-10-8-6-4-2;1-3-5-7-9-10-8-6-4-2;3*1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;3*1-3-2;1-2;;;;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;;/h1H,2H3;1-2H3;1H,2H3;1-2H;1H,2H3;1H,2H3;1-2H;1H,2H3;1-2H3;1H,2H3;1-2H;1H,2H3;1-2H3;1H,2H3;1-2H;1H,2H3;1-2H3;1-2H;3*1H,2H3;1-2H3;1H,2H3;1-2H;1H,2H3;1-2H3;3*1H,2H3;1-2H;2*1H4;1H3;1-2H;1-2H;1-2H;1-2H;1-2H;;2*1H2
InChIKeyCEQPRPCSMDPFNY-UHFFFAOYSA-N
XLogP19.21
TPSA441.39 Ų
H-Bond Donors11
H-Bond Acceptors28
Rotatable Bonds10
Heavy Atoms455
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005742.87
LogP ≤ 519.21
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1028

Analyze CID 159181295 with MolForge

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Related Compounds

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
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 165028443
CID 165028443
CID 165083465
CID 165083465
acetylene;azane;but-2-yne;4-chloro-5-hydroxy-1-(2-methylpropyl)-5-phenylpyrrol-2-one;deca-1,3,5,7,9-pentayne;dodeca-2,4,6,8,10-pentayne;hepta-1,3,5-triyne;hexa-1,3,5-triyne;iodomethane;methane;molecular oxygen;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;hydrate
CID 160598086
CID 160619880
CID 160619880

Frequently Asked Questions

What is the IUPAC name of CID 159181295?
The IUPAC name of CID 159181295 (CID 159181295) is not available.
What is the SMILES notation for CID 159181295?
The canonical SMILES for CID 159181295 is C.C.C#C.C#CC.C#CC.C#CC.C#CC#CC.C#CC#CC#C.C#CC#CC#CC.C#CC#CC#CC#CC.C#CC#CC#CC#CC.C#CC#CC#CC#CC.C#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#C.C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#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#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#CC#CC.N.O.O=O.OOO.OOOO.OOOOO.OOOOOO.OOOOOOO.S.
What is the InChIKey of CID 159181295?
The InChIKey is CEQPRPCSMDPFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H4.C28H6.C27H4.C26H2.C25H4.C23H4.C22H2.C21H4.C20H6.C19H4.C18H2.C17H4.C16H6.C15H4.C14H2.C13H4.C12H6.C10H2.3C9H4.C8H6.C7H4.C6H2.C5H4.C4H6.3C3H4.C2H2.2CH4.H3N.H2O7.H2O6.H2O5.H2O4.H2O3.O2.H2O.H2S/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-28-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-27-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-26-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-25-24-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-23-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-22-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-21-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-20-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-19-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-18-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-17-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-16-14-12-10-8-6-4-2;1-3-5-7-9-11-13-15-14-12-10-8-6-4-2;1-3-5-7-9-11-13-14-12-10-8-6-4-2;1-3-5-7-9-11-13-12-10-8-6-4-2;1-3-5-7-9-11-12-10-8-6-4-2;1-3-5-7-9-10-8-6-4-2;3*1-3-5-7-9-8-6-4-2;1-3-5-7-8-6-4-2;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;3*1-3-2;1-2;;;;1-3-5-7-6-4-2;1-3-5-6-4-2;1-3-5-4-2;1-3-4-2;1-3-2;1-2;;/h1H,2H3;1-2H3;1H,2H3;1-2H;1H,2H3;1H,2H3;1-2H;1H,2H3;1-2H3;1H,2H3;1-2H;1H,2H3;1-2H3;1H,2H3;1-2H;1H,2H3;1-2H3;1-2H;3*1H,2H3;1-2H3;1H,2H3;1-2H;1H,2H3;1-2H3;3*1H,2H3;1-2H;2*1H4;1H3;1-2H;1-2H;1-2H;1-2H;1-2H;;2*1H2.
What are the key properties of CID 159181295?
CID 159181295 has a molecular weight of 5742.87 g/mol, XLogP of 19.21, 10 rotatable bonds, 11 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for CID 159181295 is sourced from PubChem (CID 159181295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).