N-[(Z)-2-[5-methyl-2-[6-([1,3]oxazolo[5,4-c]pyridin-2-yl)-1,8-di(phenoxazin-10-yl)phenanthren-3-yl]-1,3-oxazol-4-yl]ethenyl]methanimine

C51H32N6O4 — CID 129150816

IUPACN-[(Z)-2-[5-methyl-2-[6-([1,3]oxazolo[5,4-c]pyridin-2-yl)-1,8-di(phenoxazin-10-yl)phenanthren-3-yl]-1,3-oxazol-4-yl]ethenyl]methanimine
SMILESC=N/C=C\c1nc(-c2cc(N3c4ccccc4Oc4ccccc43)c3ccc4c(N5c6ccccc6Oc6ccccc65)cc(-c5nc6ccncc6o5)cc4c3c2)oc1C
InChIInChI=1S/C51H32N6O4/c1-30-37(21-23-52-2)54-50(58-30)31-25-35-33(43(27-31)56-39-11-3-7-15-45(39)59-46-16-8-4-12-40(46)56)19-20-34-36(35)26-32(51-55-38-22-24-53-29-49(38)61-51)28-44(34)57-41-13-5-9-17-47(41)60-48-18-10-6-14-42(48)57/h3-29H,2H2,1H3/b23-21-
InChIKeyXIXQKEMFJRVUMG-LNVKXUELSA-N
MW792.86 g/mol
LogP13.98
Rot. Bonds6

About N-[(Z)-2-[5-methyl-2-[6-([1,3]oxazolo[5,4-c]pyridin-2-yl)-1,8-di(phenoxazin-10-yl)phenanthren-3-yl]-1,3-oxazol-4-yl]ethenyl]methanimine

N-[(Z)-2-[5-methyl-2-[6-([1,3]oxazolo[5,4-c]pyridin-2-yl)-1,8-di(phenoxazin-10-yl)phenanthren-3-yl]-1,3-oxazol-4-yl]ethenyl]methanimine (PubChem CID 129150816) has the molecular formula C51H32N6O4 and a molecular weight of 792.86 g/mol. Its IUPAC name is N-[(Z)-2-[5-methyl-2-[6-([1,3]oxazolo[5,4-c]pyridin-2-yl)-1,8-di(phenoxazin-10-yl)phenanthren-3-yl]-1,3-oxazol-4-yl]ethenyl]methanimine.

Molecular Properties

Compound NameN-[(Z)-2-[5-methyl-2-[6-([1,3]oxazolo[5,4-c]pyridin-2-yl)-1,8-di(phenoxazin-10-yl)phenanthren-3-yl]-1,3-oxazol-4-yl]ethenyl]methanimine
PubChem CID129150816
Molecular FormulaC51H32N6O4
Molecular Weight792.86 g/mol
Exact Mass792.25
IUPAC NameN-[(Z)-2-[5-methyl-2-[6-([1,3]oxazolo[5,4-c]pyridin-2-yl)-1,8-di(phenoxazin-10-yl)phenanthren-3-yl]-1,3-oxazol-4-yl]ethenyl]methanimine
SMILESC=N/C=C\c1nc(-c2cc(N3c4ccccc4Oc4ccccc43)c3ccc4c(N5c6ccccc6Oc6ccccc65)cc(-c5nc6ccncc6o5)cc4c3c2)oc1C
InChIInChI=1S/C51H32N6O4/c1-30-37(21-23-52-2)54-50(58-30)31-25-35-33(43(27-31)56-39-11-3-7-15-45(39)59-46-16-8-4-12-40(46)56)19-20-34-36(35)26-32(51-55-38-22-24-53-29-49(38)61-51)28-44(34)57-41-13-5-9-17-47(41)60-48-18-10-6-14-42(48)57/h3-29H,2H2,1H3/b23-21-
InChIKeyXIXQKEMFJRVUMG-LNVKXUELSA-N
XLogP13.98
TPSA102.25 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500792.86
LogP ≤ 513.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-2-[5-methyl-2-[6-([1,3]oxazolo[5,4-c]pyridin-2-yl)-1,8-di(phenoxazin-10-yl)phenanthren-3-yl]-1,3-oxazol-4-yl]ethenyl]methanimine?
The IUPAC name of N-[(Z)-2-[5-methyl-2-[6-([1,3]oxazolo[5,4-c]pyridin-2-yl)-1,8-di(phenoxazin-10-yl)phenanthren-3-yl]-1,3-oxazol-4-yl]ethenyl]methanimine (CID 129150816) is N-[(Z)-2-[5-methyl-2-[6-([1,3]oxazolo[5,4-c]pyridin-2-yl)-1,8-di(phenoxazin-10-yl)phenanthren-3-yl]-1,3-oxazol-4-yl]ethenyl]methanimine.
What is the SMILES notation for N-[(Z)-2-[5-methyl-2-[6-([1,3]oxazolo[5,4-c]pyridin-2-yl)-1,8-di(phenoxazin-10-yl)phenanthren-3-yl]-1,3-oxazol-4-yl]ethenyl]methanimine?
The canonical SMILES for N-[(Z)-2-[5-methyl-2-[6-([1,3]oxazolo[5,4-c]pyridin-2-yl)-1,8-di(phenoxazin-10-yl)phenanthren-3-yl]-1,3-oxazol-4-yl]ethenyl]methanimine is C=N/C=C\c1nc(-c2cc(N3c4ccccc4Oc4ccccc43)c3ccc4c(N5c6ccccc6Oc6ccccc65)cc(-c5nc6ccncc6o5)cc4c3c2)oc1C.
What is the InChIKey of N-[(Z)-2-[5-methyl-2-[6-([1,3]oxazolo[5,4-c]pyridin-2-yl)-1,8-di(phenoxazin-10-yl)phenanthren-3-yl]-1,3-oxazol-4-yl]ethenyl]methanimine?
The InChIKey is XIXQKEMFJRVUMG-LNVKXUELSA-N. The full InChI is InChI=1S/C51H32N6O4/c1-30-37(21-23-52-2)54-50(58-30)31-25-35-33(43(27-31)56-39-11-3-7-15-45(39)59-46-16-8-4-12-40(46)56)19-20-34-36(35)26-32(51-55-38-22-24-53-29-49(38)61-51)28-44(34)57-41-13-5-9-17-47(41)60-48-18-10-6-14-42(48)57/h3-29H,2H2,1H3/b23-21-.
What are the key properties of N-[(Z)-2-[5-methyl-2-[6-([1,3]oxazolo[5,4-c]pyridin-2-yl)-1,8-di(phenoxazin-10-yl)phenanthren-3-yl]-1,3-oxazol-4-yl]ethenyl]methanimine?
N-[(Z)-2-[5-methyl-2-[6-([1,3]oxazolo[5,4-c]pyridin-2-yl)-1,8-di(phenoxazin-10-yl)phenanthren-3-yl]-1,3-oxazol-4-yl]ethenyl]methanimine has a molecular weight of 792.86 g/mol, XLogP of 13.98, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-2-[5-methyl-2-[6-([1,3]oxazolo[5,4-c]pyridin-2-yl)-1,8-di(phenoxazin-10-yl)phenanthren-3-yl]-1,3-oxazol-4-yl]ethenyl]methanimine is sourced from PubChem (CID 129150816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).