tris(4-pyridin-4-ylpyridine);2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol

C62H56N6O8 — CID 139145900

IUPACtris(4-pyridin-4-ylpyridine);2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol
SMILESCC1c2cc(c(O)cc2O)[C@H](C)c2cc(c(O)cc2O)C(C)c2cc(c(O)cc2O)[C@H](C)c2cc1c(O)cc2O.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C32H32O8.3C10H8N2/c1-13-17-5-19(27(35)9-25(17)33)14(2)21-7-23(31(39)11-29(21)37)16(4)24-8-22(30(38)12-32(24)40)15(3)20-6-18(13)26(34)10-28(20)36;3*1-5-11-6-2-9(1)10-3-7-12-8-4-10/h5-16,33-40H,1-4H3;3*1-8H/t13-,14?,15?,16+;;;
InChIKeyZLHDYPOUCHNZGJ-XCQOQCJUSA-N
MW1013.16 g/mol
LogP12.68
Rot. Bonds3

About tris(4-pyridin-4-ylpyridine);2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol

tris(4-pyridin-4-ylpyridine);2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol (PubChem CID 139145900) has the molecular formula C62H56N6O8 and a molecular weight of 1013.16 g/mol. Its IUPAC name is tris(4-pyridin-4-ylpyridine);2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol.

Molecular Properties

Compound Nametris(4-pyridin-4-ylpyridine);2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol
PubChem CID139145900
Molecular FormulaC62H56N6O8
Molecular Weight1013.16 g/mol
Exact Mass1012.42
IUPAC Nametris(4-pyridin-4-ylpyridine);2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol
SMILESCC1c2cc(c(O)cc2O)[C@H](C)c2cc(c(O)cc2O)C(C)c2cc(c(O)cc2O)[C@H](C)c2cc1c(O)cc2O.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C32H32O8.3C10H8N2/c1-13-17-5-19(27(35)9-25(17)33)14(2)21-7-23(31(39)11-29(21)37)16(4)24-8-22(30(38)12-32(24)40)15(3)20-6-18(13)26(34)10-28(20)36;3*1-5-11-6-2-9(1)10-3-7-12-8-4-10/h5-16,33-40H,1-4H3;3*1-8H/t13-,14?,15?,16+;;;
InChIKeyZLHDYPOUCHNZGJ-XCQOQCJUSA-N
XLogP12.68
TPSA239.18 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds3
Heavy Atoms76
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001013.16
LogP ≤ 512.68
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Analyze tris(4-pyridin-4-ylpyridine);2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol with MolForge

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Frequently Asked Questions

What is the IUPAC name of tris(4-pyridin-4-ylpyridine);2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol?
The IUPAC name of tris(4-pyridin-4-ylpyridine);2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol (CID 139145900) is tris(4-pyridin-4-ylpyridine);2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol.
What is the SMILES notation for tris(4-pyridin-4-ylpyridine);2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol?
The canonical SMILES for tris(4-pyridin-4-ylpyridine);2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol is CC1c2cc(c(O)cc2O)[C@H](C)c2cc(c(O)cc2O)C(C)c2cc(c(O)cc2O)[C@H](C)c2cc1c(O)cc2O.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of tris(4-pyridin-4-ylpyridine);2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol?
The InChIKey is ZLHDYPOUCHNZGJ-XCQOQCJUSA-N. The full InChI is InChI=1S/C32H32O8.3C10H8N2/c1-13-17-5-19(27(35)9-25(17)33)14(2)21-7-23(31(39)11-29(21)37)16(4)24-8-22(30(38)12-32(24)40)15(3)20-6-18(13)26(34)10-28(20)36;3*1-5-11-6-2-9(1)10-3-7-12-8-4-10/h5-16,33-40H,1-4H3;3*1-8H/t13-,14?,15?,16+;;;.
What are the key properties of tris(4-pyridin-4-ylpyridine);2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol?
tris(4-pyridin-4-ylpyridine);2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol has a molecular weight of 1013.16 g/mol, XLogP of 12.68, 3 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-pyridin-4-ylpyridine);2,8,14,20-tetramethylpentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaene-4,6,10,12,16,18,22,24-octol is sourced from PubChem (CID 139145900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).