hexakis(5-methylbenzene-1,3-diol);nonakis(4-pyridin-4-ylpyridine)

C132H120N18O12 — CID 139041926

IUPAChexakis(5-methylbenzene-1,3-diol);nonakis(4-pyridin-4-ylpyridine)
SMILESCc1cc(O)cc(O)c1.Cc1cc(O)cc(O)c1.Cc1cc(O)cc(O)c1.Cc1cc(O)cc(O)c1.Cc1cc(O)cc(O)c1.Cc1cc(O)cc(O)c1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/9C10H8N2.6C7H8O2/c9*1-5-11-6-2-9(1)10-3-7-12-8-4-10;6*1-5-2-6(8)4-7(9)3-5/h9*1-8H;6*2-4,8-9H,1H3
InChIKeyCXYPWIVNIDTXFO-UHFFFAOYSA-N
MW2150.53 g/mol
LogP27.73
Rot. Bonds9

About hexakis(5-methylbenzene-1,3-diol);nonakis(4-pyridin-4-ylpyridine)

hexakis(5-methylbenzene-1,3-diol);nonakis(4-pyridin-4-ylpyridine) (PubChem CID 139041926) has the molecular formula C132H120N18O12 and a molecular weight of 2150.53 g/mol. Its IUPAC name is hexakis(5-methylbenzene-1,3-diol);nonakis(4-pyridin-4-ylpyridine).

Molecular Properties

Compound Namehexakis(5-methylbenzene-1,3-diol);nonakis(4-pyridin-4-ylpyridine)
PubChem CID139041926
Molecular FormulaC132H120N18O12
Molecular Weight2150.53 g/mol
Exact Mass2148.93
IUPAC Namehexakis(5-methylbenzene-1,3-diol);nonakis(4-pyridin-4-ylpyridine)
SMILESCc1cc(O)cc(O)c1.Cc1cc(O)cc(O)c1.Cc1cc(O)cc(O)c1.Cc1cc(O)cc(O)c1.Cc1cc(O)cc(O)c1.Cc1cc(O)cc(O)c1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/9C10H8N2.6C7H8O2/c9*1-5-11-6-2-9(1)10-3-7-12-8-4-10;6*1-5-2-6(8)4-7(9)3-5/h9*1-8H;6*2-4,8-9H,1H3
InChIKeyCXYPWIVNIDTXFO-UHFFFAOYSA-N
XLogP27.73
TPSA474.78 Ų
H-Bond Donors12
H-Bond Acceptors30
Rotatable Bonds9
Heavy Atoms162
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002150.53
LogP ≤ 527.73
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1030

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Related Compounds

(2R,14R,27S,32S)-12,24-bis[[dihydroxy(3-pyridin-1-ium-1-ylpropyl)silyl]oxy]-5,11,23-triethyl-8,20-dihydroxy-2,14,27,32-tetramethyl-8,20-bis(3-pyridin-1-ium-1-ylpropyl)-7,9,19,21-tetraoxa-8,20-disilaheptacyclo[13.9.5.53,13.018,28.022,26.06,33.010,31]tetratriaconta-1(24),3(34),4,6(33),10,12,15(29),16,18(28),22,25,30-dodecaene-4,16-diol
CID 134840953
5,11,23-Trimethyl-17,29-bis(6-pyridin-2-yl-3-pyridinyl)hexacyclo[25.3.1.13,7.19,13.115,19.121,25]pentatriaconta-1(31),3,5,7(35),9(34),10,12,15(33),16,18,21(32),22,24,27,29-pentadecaene-31,32,33,34,35-pentol
CID 137309359
bis(5-iodobenzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine)
CID 139037235
4-[(1R,2S,3R,4S)-2-(2,6-dipyridin-2-yl-4-pyridinyl)-3,4-diphenylcyclobutyl]-2,6-dipyridin-2-ylpyridine;bis(5-iodobenzene-1,3-diol)
CID 139037236
bis(benzene-1,3-diol);bis(4-[(E)-2-phenylethenyl]-2,6-dipyridin-2-ylpyridine);hydrate
CID 139037238
Bis(4-(4-hydroxyphenyl)phenol);tetrakis(pyridine-4-carbonitrile)
CID 139038971
Orcinol:4,4-Bipyridyl
CID 139041925
Tetrakis(5-methylbenzene-1,3-diol);tetrakis(4-pyridin-4-ylpyridine)
CID 139041927
Bis(2-methylbenzene-1,3-diol);2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine
CID 139049918
bis(2-methylbenzene-1,3-diol);4-[(E)-2-pyridin-4-ylethenyl]pyridine;2-pyridin-2-ylpyridine;2,3,5,6-tetramethylpyrazine
CID 139049922
bis(acridine);tetrakis(2-methylbenzene-1,3-diol);4-[(E)-2-pyridin-4-ylethenyl]pyridine;tris(2,3,5,6-tetramethylpyrazine)
CID 139049924
1,1'-biphenyl;bis(2-methylbenzene-1,3-diol);4-[(E)-2-pyridin-4-ylethenyl]pyridine;2,3,5,6-tetramethylpyrazine
CID 139049926

Frequently Asked Questions

What is the IUPAC name of hexakis(5-methylbenzene-1,3-diol);nonakis(4-pyridin-4-ylpyridine)?
The IUPAC name of hexakis(5-methylbenzene-1,3-diol);nonakis(4-pyridin-4-ylpyridine) (CID 139041926) is hexakis(5-methylbenzene-1,3-diol);nonakis(4-pyridin-4-ylpyridine).
What is the SMILES notation for hexakis(5-methylbenzene-1,3-diol);nonakis(4-pyridin-4-ylpyridine)?
The canonical SMILES for hexakis(5-methylbenzene-1,3-diol);nonakis(4-pyridin-4-ylpyridine) is Cc1cc(O)cc(O)c1.Cc1cc(O)cc(O)c1.Cc1cc(O)cc(O)c1.Cc1cc(O)cc(O)c1.Cc1cc(O)cc(O)c1.Cc1cc(O)cc(O)c1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of hexakis(5-methylbenzene-1,3-diol);nonakis(4-pyridin-4-ylpyridine)?
The InChIKey is CXYPWIVNIDTXFO-UHFFFAOYSA-N. The full InChI is InChI=1S/9C10H8N2.6C7H8O2/c9*1-5-11-6-2-9(1)10-3-7-12-8-4-10;6*1-5-2-6(8)4-7(9)3-5/h9*1-8H;6*2-4,8-9H,1H3.
What are the key properties of hexakis(5-methylbenzene-1,3-diol);nonakis(4-pyridin-4-ylpyridine)?
hexakis(5-methylbenzene-1,3-diol);nonakis(4-pyridin-4-ylpyridine) has a molecular weight of 2150.53 g/mol, XLogP of 27.73, 9 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for hexakis(5-methylbenzene-1,3-diol);nonakis(4-pyridin-4-ylpyridine) is sourced from PubChem (CID 139041926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).