1-[9-[6-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine

C46H38N6O3 — CID 102041472

IUPAC1-[9-[6-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine
SMILESCOc1ccc(-c2nnc(-c3ccc(OCCCCCCn4c5ccccc5c5cc(/C=N/c6cc7cccnc7c7ncccc67)ccc54)cc3)o2)cc1
InChIInChI=1S/C46H38N6O3/c1-53-35-19-15-32(16-20-35)45-50-51-46(55-45)33-17-21-36(22-18-33)54-27-7-3-2-6-26-52-41-13-5-4-11-37(41)39-28-31(14-23-42(39)52)30-49-40-29-34-10-8-24-47-43(34)44-38(40)12-9-25-48-44/h4-5,8-25,28-30H,2-3,6-7,26-27H2,1H3/b49-30+
InChIKeyLURPZKNALLTZFE-OUFTWPDZSA-N
MW722.85 g/mol
LogP11.01
Rot. Bonds13

About 1-[9-[6-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine

1-[9-[6-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine (PubChem CID 102041472) has the molecular formula C46H38N6O3 and a molecular weight of 722.85 g/mol. Its IUPAC name is 1-[9-[6-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine.

Molecular Properties

Compound Name1-[9-[6-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine
PubChem CID102041472
Molecular FormulaC46H38N6O3
Molecular Weight722.85 g/mol
Exact Mass722.30
IUPAC Name1-[9-[6-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine
SMILESCOc1ccc(-c2nnc(-c3ccc(OCCCCCCn4c5ccccc5c5cc(/C=N/c6cc7cccnc7c7ncccc67)ccc54)cc3)o2)cc1
InChIInChI=1S/C46H38N6O3/c1-53-35-19-15-32(16-20-35)45-50-51-46(55-45)33-17-21-36(22-18-33)54-27-7-3-2-6-26-52-41-13-5-4-11-37(41)39-28-31(14-23-42(39)52)30-49-40-29-34-10-8-24-47-43(34)44-38(40)12-9-25-48-44/h4-5,8-25,28-30H,2-3,6-7,26-27H2,1H3/b49-30+
InChIKeyLURPZKNALLTZFE-OUFTWPDZSA-N
XLogP11.01
TPSA100.45 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.85
LogP ≤ 511.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 1-[9-[6-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine?
The IUPAC name of 1-[9-[6-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine (CID 102041472) is 1-[9-[6-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine.
What is the SMILES notation for 1-[9-[6-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine?
The canonical SMILES for 1-[9-[6-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine is COc1ccc(-c2nnc(-c3ccc(OCCCCCCn4c5ccccc5c5cc(/C=N/c6cc7cccnc7c7ncccc67)ccc54)cc3)o2)cc1.
What is the InChIKey of 1-[9-[6-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine?
The InChIKey is LURPZKNALLTZFE-OUFTWPDZSA-N. The full InChI is InChI=1S/C46H38N6O3/c1-53-35-19-15-32(16-20-35)45-50-51-46(55-45)33-17-21-36(22-18-33)54-27-7-3-2-6-26-52-41-13-5-4-11-37(41)39-28-31(14-23-42(39)52)30-49-40-29-34-10-8-24-47-43(34)44-38(40)12-9-25-48-44/h4-5,8-25,28-30H,2-3,6-7,26-27H2,1H3/b49-30+.
What are the key properties of 1-[9-[6-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine?
1-[9-[6-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine has a molecular weight of 722.85 g/mol, XLogP of 11.01, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[6-[4-[5-(4-methoxyphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine is sourced from PubChem (CID 102041472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).