hydron;1-phenyl-2-phenylethane-1,2-dione;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);(8R,20S)-2,8,20-triethyl-14-ethylpentacyclo[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

C74H70N4O10 — CID 139090281

IUPAChydron;1-phenyl-2-phenylethane-1,2-dione;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);(8R,20S)-2,8,20-triethyl-14-ethylpentacyclo[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.O=C(C(=O)c1ccccc1)c1[c-]cccc1.[CH2-]CC1c2cc(c(O)cc2O)[C@@H](CC)c2cc(c(O)cc2O)C(CC)c2cc(c(O)cc2O)[C@@H](CC)c2cc1c(O)cc2O.[H+].[H+]
InChIInChI=1S/C36H39O8.C14H9O2.2C12H10N2/c1-5-17-21-9-23(31(39)13-29(21)37)18(6-2)25-11-27(35(43)15-33(25)41)20(8-4)28-12-26(34(42)16-36(28)44)19(7-3)24-10-22(17)30(38)14-32(24)40;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/h9-20,37-44H,1,5-8H2,2-4H3;1-9H;2*1-10H/q2*-1;;/p+2/b;;2*2-1+/t17?,18-,19+,20?;;;
InChIKeyWWVTWESJJAOIHN-REGMXRSMSA-P
MW1175.39 g/mol
LogP15.70
Rot. Bonds11

About hydron;1-phenyl-2-phenylethane-1,2-dione;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);(8R,20S)-2,8,20-triethyl-14-ethylpentacyclo[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

hydron;1-phenyl-2-phenylethane-1,2-dione;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);(8R,20S)-2,8,20-triethyl-14-ethylpentacyclo[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 139090281) has the molecular formula C74H70N4O10 and a molecular weight of 1175.39 g/mol. Its IUPAC name is hydron;1-phenyl-2-phenylethane-1,2-dione;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);(8R,20S)-2,8,20-triethyl-14-ethylpentacyclo[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 Namehydron;1-phenyl-2-phenylethane-1,2-dione;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);(8R,20S)-2,8,20-triethyl-14-ethylpentacyclo[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 CID139090281
Molecular FormulaC74H70N4O10
Molecular Weight1175.39 g/mol
Exact Mass1174.51
IUPAC Namehydron;1-phenyl-2-phenylethane-1,2-dione;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);(8R,20S)-2,8,20-triethyl-14-ethylpentacyclo[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.O=C(C(=O)c1ccccc1)c1[c-]cccc1.[CH2-]CC1c2cc(c(O)cc2O)[C@@H](CC)c2cc(c(O)cc2O)C(CC)c2cc(c(O)cc2O)[C@@H](CC)c2cc1c(O)cc2O.[H+].[H+]
InChIInChI=1S/C36H39O8.C14H9O2.2C12H10N2/c1-5-17-21-9-23(31(39)13-29(21)37)18(6-2)25-11-27(35(43)15-33(25)41)20(8-4)28-12-26(34(42)16-36(28)44)19(7-3)24-10-22(17)30(38)14-32(24)40;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/h9-20,37-44H,1,5-8H2,2-4H3;1-9H;2*1-10H/q2*-1;;/p+2/b;;2*2-1+/t17?,18-,19+,20?;;;
InChIKeyWWVTWESJJAOIHN-REGMXRSMSA-P
XLogP15.70
TPSA247.54 Ų
H-Bond Donors8
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001175.39
LogP ≤ 515.70
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze hydron;1-phenyl-2-phenylethane-1,2-dione;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);(8R,20S)-2,8,20-triethyl-14-ethylpentacyclo[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 hydron;1-phenyl-2-phenylethane-1,2-dione;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);(8R,20S)-2,8,20-triethyl-14-ethylpentacyclo[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 hydron;1-phenyl-2-phenylethane-1,2-dione;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);(8R,20S)-2,8,20-triethyl-14-ethylpentacyclo[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 139090281) is hydron;1-phenyl-2-phenylethane-1,2-dione;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);(8R,20S)-2,8,20-triethyl-14-ethylpentacyclo[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 hydron;1-phenyl-2-phenylethane-1,2-dione;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);(8R,20S)-2,8,20-triethyl-14-ethylpentacyclo[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 hydron;1-phenyl-2-phenylethane-1,2-dione;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);(8R,20S)-2,8,20-triethyl-14-ethylpentacyclo[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.O=C(C(=O)c1ccccc1)c1[c-]cccc1.[CH2-]CC1c2cc(c(O)cc2O)[C@@H](CC)c2cc(c(O)cc2O)C(CC)c2cc(c(O)cc2O)[C@@H](CC)c2cc1c(O)cc2O.[H+].[H+].
What is the InChIKey of hydron;1-phenyl-2-phenylethane-1,2-dione;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);(8R,20S)-2,8,20-triethyl-14-ethylpentacyclo[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 WWVTWESJJAOIHN-REGMXRSMSA-P. The full InChI is InChI=1S/C36H39O8.C14H9O2.2C12H10N2/c1-5-17-21-9-23(31(39)13-29(21)37)18(6-2)25-11-27(35(43)15-33(25)41)20(8-4)28-12-26(34(42)16-36(28)44)19(7-3)24-10-22(17)30(38)14-32(24)40;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/h9-20,37-44H,1,5-8H2,2-4H3;1-9H;2*1-10H/q2*-1;;/p+2/b;;2*2-1+/t17?,18-,19+,20?;;;.
What are the key properties of hydron;1-phenyl-2-phenylethane-1,2-dione;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);(8R,20S)-2,8,20-triethyl-14-ethylpentacyclo[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?
hydron;1-phenyl-2-phenylethane-1,2-dione;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);(8R,20S)-2,8,20-triethyl-14-ethylpentacyclo[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 1175.39 g/mol, XLogP of 15.70, 11 rotatable bonds, 8 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for hydron;1-phenyl-2-phenylethane-1,2-dione;bis(4-[(E)-2-pyridin-4-ylethenyl]pyridine);(8R,20S)-2,8,20-triethyl-14-ethylpentacyclo[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 139090281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).