1,2-diphenylethane-1,2-dione;ethanol;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);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

C72H68N4O11 — CID 139090280

IUPAC1,2-diphenylethane-1,2-dione;ethanol;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);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
SMILESC(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.CC1c2cc(c(O)cc2O)[C@H](C)c2cc(c(O)cc2O)C(C)c2cc(c(O)cc2O)[C@@H](C)c2cc1c(O)cc2O.CCO.O=C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H32O8.C14H10O2.2C12H10N2.C2H6O/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;2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;1-2-3/h5-16,33-40H,1-4H3;1-10H;2*1-10H;3H,2H2,1H3/b;;2*2-1+;/t13-,14?,15?,16-;;;;
InChIKeyAOTNZXRJRDWYER-DMHWMRIASA-N
MW1165.35 g/mol
LogP14.30
Rot. Bonds7

About 1,2-diphenylethane-1,2-dione;ethanol;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);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;ethanol;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);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 139090280) has the molecular formula C72H68N4O11 and a molecular weight of 1165.35 g/mol. Its IUPAC name is 1,2-diphenylethane-1,2-dione;ethanol;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);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;ethanol;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);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 CID139090280
Molecular FormulaC72H68N4O11
Molecular Weight1165.35 g/mol
Exact Mass1164.49
IUPAC Name1,2-diphenylethane-1,2-dione;ethanol;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);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
SMILESC(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.CC1c2cc(c(O)cc2O)[C@H](C)c2cc(c(O)cc2O)C(C)c2cc(c(O)cc2O)[C@@H](C)c2cc1c(O)cc2O.CCO.O=C(C(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H32O8.C14H10O2.2C12H10N2.C2H6O/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;2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;1-2-3/h5-16,33-40H,1-4H3;1-10H;2*1-10H;3H,2H2,1H3/b;;2*2-1+;/t13-,14?,15?,16-;;;;
InChIKeyAOTNZXRJRDWYER-DMHWMRIASA-N
XLogP14.30
TPSA267.77 Ų
H-Bond Donors9
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms87
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001165.35
LogP ≤ 514.30
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1015

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;ethanol;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);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;ethanol;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);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;ethanol;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);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 139090280) is 1,2-diphenylethane-1,2-dione;ethanol;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);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;ethanol;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);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;ethanol;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);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 C(=C/c1ccncc1)\c1ccncc1.C(=C/c1ccncc1)\c1ccncc1.CC1c2cc(c(O)cc2O)[C@H](C)c2cc(c(O)cc2O)C(C)c2cc(c(O)cc2O)[C@@H](C)c2cc1c(O)cc2O.CCO.O=C(C(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of 1,2-diphenylethane-1,2-dione;ethanol;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);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 AOTNZXRJRDWYER-DMHWMRIASA-N. The full InChI is InChI=1S/C32H32O8.C14H10O2.2C12H10N2.C2H6O/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;2*1(11-3-7-13-8-4-11)2-12-5-9-14-10-6-12;1-2-3/h5-16,33-40H,1-4H3;1-10H;2*1-10H;3H,2H2,1H3/b;;2*2-1+;/t13-,14?,15?,16-;;;;.
What are the key properties of 1,2-diphenylethane-1,2-dione;ethanol;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);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;ethanol;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);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 1165.35 g/mol, XLogP of 14.30, 7 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diphenylethane-1,2-dione;ethanol;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);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 139090280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).