1-pyridin-4-yl-N-[(15R,16R)-16-(pyridin-4-ylmethylideneamino)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methanimine

C28H22N4 — CID 58661508

IUPAC1-pyridin-4-yl-N-[(15R,16R)-16-(pyridin-4-ylmethylideneamino)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methanimine
SMILESC(=N/[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1/N=C/c1ccncc1)\c1ccncc1
InChIInChI=1S/C28H22N4/c1-2-6-22-21(5-1)25-23-7-3-4-8-24(23)26(22)28(32-18-20-11-15-30-16-12-20)27(25)31-17-19-9-13-29-14-10-19/h1-18,25-28H/b31-17+,32-18+/t25?,26?,27-,28-/m1/s1
InChIKeySQMDCZJJGFWQBN-RVYBLWEOSA-N
MW414.51 g/mol
LogP5.04
Rot. Bonds4

About 1-pyridin-4-yl-N-[(15R,16R)-16-(pyridin-4-ylmethylideneamino)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methanimine

1-pyridin-4-yl-N-[(15R,16R)-16-(pyridin-4-ylmethylideneamino)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methanimine (PubChem CID 58661508) has the molecular formula C28H22N4 and a molecular weight of 414.51 g/mol. Its IUPAC name is 1-pyridin-4-yl-N-[(15R,16R)-16-(pyridin-4-ylmethylideneamino)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methanimine.

Molecular Properties

Compound Name1-pyridin-4-yl-N-[(15R,16R)-16-(pyridin-4-ylmethylideneamino)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methanimine
PubChem CID58661508
Molecular FormulaC28H22N4
Molecular Weight414.51 g/mol
Exact Mass414.18
IUPAC Name1-pyridin-4-yl-N-[(15R,16R)-16-(pyridin-4-ylmethylideneamino)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methanimine
SMILESC(=N/[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1/N=C/c1ccncc1)\c1ccncc1
InChIInChI=1S/C28H22N4/c1-2-6-22-21(5-1)25-23-7-3-4-8-24(23)26(22)28(32-18-20-11-15-30-16-12-20)27(25)31-17-19-9-13-29-14-10-19/h1-18,25-28H/b31-17+,32-18+/t25?,26?,27-,28-/m1/s1
InChIKeySQMDCZJJGFWQBN-RVYBLWEOSA-N
XLogP5.04
TPSA50.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-pyridin-4-yl-N-[(15R,16R)-16-(pyridin-4-ylmethylideneamino)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methanimine?
The IUPAC name of 1-pyridin-4-yl-N-[(15R,16R)-16-(pyridin-4-ylmethylideneamino)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methanimine (CID 58661508) is 1-pyridin-4-yl-N-[(15R,16R)-16-(pyridin-4-ylmethylideneamino)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methanimine.
What is the SMILES notation for 1-pyridin-4-yl-N-[(15R,16R)-16-(pyridin-4-ylmethylideneamino)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methanimine?
The canonical SMILES for 1-pyridin-4-yl-N-[(15R,16R)-16-(pyridin-4-ylmethylideneamino)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methanimine is C(=N/[C@@H]1C2c3ccccc3C(c3ccccc32)[C@H]1/N=C/c1ccncc1)\c1ccncc1.
What is the InChIKey of 1-pyridin-4-yl-N-[(15R,16R)-16-(pyridin-4-ylmethylideneamino)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methanimine?
The InChIKey is SQMDCZJJGFWQBN-RVYBLWEOSA-N. The full InChI is InChI=1S/C28H22N4/c1-2-6-22-21(5-1)25-23-7-3-4-8-24(23)26(22)28(32-18-20-11-15-30-16-12-20)27(25)31-17-19-9-13-29-14-10-19/h1-18,25-28H/b31-17+,32-18+/t25?,26?,27-,28-/m1/s1.
What are the key properties of 1-pyridin-4-yl-N-[(15R,16R)-16-(pyridin-4-ylmethylideneamino)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methanimine?
1-pyridin-4-yl-N-[(15R,16R)-16-(pyridin-4-ylmethylideneamino)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methanimine has a molecular weight of 414.51 g/mol, XLogP of 5.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyridin-4-yl-N-[(15R,16R)-16-(pyridin-4-ylmethylideneamino)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]methanimine is sourced from PubChem (CID 58661508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).