1,2-diphenylethane-1,2-dione;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

C56H50N2O10 — CID 139090279

IUPAC1,2-diphenylethane-1,2-dione;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.O=C(C(=O)c1ccccc1)c1ccccc1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C32H32O8.C14H10O2.C10H8N2/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;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h5-16,33-40H,1-4H3;1-10H;1-8H/t13-,14?,15?,16-;;
InChIKeyMGLSMWHQORYCJN-ZOKBVSAXSA-N
MW911.02 g/mol
LogP11.15
Rot. Bonds4

About 1,2-diphenylethane-1,2-dione;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

1,2-diphenylethane-1,2-dione;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 139090279) has the molecular formula C56H50N2O10 and a molecular weight of 911.02 g/mol. Its IUPAC name is 1,2-diphenylethane-1,2-dione;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 Name1,2-diphenylethane-1,2-dione;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 CID139090279
Molecular FormulaC56H50N2O10
Molecular Weight911.02 g/mol
Exact Mass910.35
IUPAC Name1,2-diphenylethane-1,2-dione;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.O=C(C(=O)c1ccccc1)c1ccccc1.c1cc(-c2ccncc2)ccn1
InChIInChI=1S/C32H32O8.C14H10O2.C10H8N2/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;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h5-16,33-40H,1-4H3;1-10H;1-8H/t13-,14?,15?,16-;;
InChIKeyMGLSMWHQORYCJN-ZOKBVSAXSA-N
XLogP11.15
TPSA221.76 Ų
H-Bond Donors8
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500911.02
LogP ≤ 511.15
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1,2-diphenylethane-1,2-dione;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 1,2-diphenylethane-1,2-dione;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 1,2-diphenylethane-1,2-dione;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 139090279) is 1,2-diphenylethane-1,2-dione;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 1,2-diphenylethane-1,2-dione;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 1,2-diphenylethane-1,2-dione;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.O=C(C(=O)c1ccccc1)c1ccccc1.c1cc(-c2ccncc2)ccn1.
What is the InChIKey of 1,2-diphenylethane-1,2-dione;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 MGLSMWHQORYCJN-ZOKBVSAXSA-N. The full InChI is InChI=1S/C32H32O8.C14H10O2.C10H8N2/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;15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12;1-5-11-6-2-9(1)10-3-7-12-8-4-10/h5-16,33-40H,1-4H3;1-10H;1-8H/t13-,14?,15?,16-;;.
What are the key properties of 1,2-diphenylethane-1,2-dione;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?
1,2-diphenylethane-1,2-dione;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 911.02 g/mol, XLogP of 11.15, 4 rotatable bonds, 8 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenylethane-1,2-dione;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 139090279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).