bis((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);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

C56H52N8O8 — CID 139083045

IUPACbis((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);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(=N/N=C/c1ccncc1)\c1ccncc1.C(=N/N=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
InChIInChI=1S/C32H32O8.2C12H10N4/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;2*1-5-13-6-2-11(1)9-15-16-10-12-3-7-14-8-4-12/h5-16,33-40H,1-4H3;2*1-10H/b;2*15-9+,16-10+/t13-,14?,15?,16-;;
InChIKeyYNBZYPMQKFUOCF-VNLPZFCISA-N
MW965.08 g/mol
LogP10.11
Rot. Bonds6

About bis((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);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

bis((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);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 139083045) has the molecular formula C56H52N8O8 and a molecular weight of 965.08 g/mol. Its IUPAC name is bis((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);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 Namebis((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);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 CID139083045
Molecular FormulaC56H52N8O8
Molecular Weight965.08 g/mol
Exact Mass964.39
IUPAC Namebis((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);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(=N/N=C/c1ccncc1)\c1ccncc1.C(=N/N=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
InChIInChI=1S/C32H32O8.2C12H10N4/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;2*1-5-13-6-2-11(1)9-15-16-10-12-3-7-14-8-4-12/h5-16,33-40H,1-4H3;2*1-10H/b;2*15-9+,16-10+/t13-,14?,15?,16-;;
InChIKeyYNBZYPMQKFUOCF-VNLPZFCISA-N
XLogP10.11
TPSA262.84 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500965.08
LogP ≤ 510.11
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);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 bis((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);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 139083045) is bis((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);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 bis((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);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 bis((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);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(=N/N=C/c1ccncc1)\c1ccncc1.C(=N/N=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.
What is the InChIKey of bis((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);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 YNBZYPMQKFUOCF-VNLPZFCISA-N. The full InChI is InChI=1S/C32H32O8.2C12H10N4/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;2*1-5-13-6-2-11(1)9-15-16-10-12-3-7-14-8-4-12/h5-16,33-40H,1-4H3;2*1-10H/b;2*15-9+,16-10+/t13-,14?,15?,16-;;.
What are the key properties of bis((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);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?
bis((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);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 965.08 g/mol, XLogP of 10.11, 6 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-1-pyridin-4-yl-N-[(E)-pyridin-4-ylmethylideneamino]methanimine);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 139083045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).