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

C45H36N6O2 — CID 102041468

IUPACN-(1,10-phenanthrolin-5-yl)-1-[9-[6-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]hexyl]carbazol-3-yl]methanimine
SMILESC(=N/c1cc2cccnc2c2ncccc12)\c1ccc2c(c1)c1ccccc1n2CCCCCCOc1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C45H36N6O2/c1(2-9-27-52-35-21-19-33(20-22-35)45-50-49-44(53-45)32-12-4-3-5-13-32)8-26-51-40-17-7-6-15-36(40)38-28-31(18-23-41(38)51)30-48-39-29-34-14-10-24-46-42(34)43-37(39)16-11-25-47-43/h3-7,10-25,28-30H,1-2,8-9,26-27H2/b48-30+
InChIKeyNNMOTCFDYUNEJQ-MUEODZSNSA-N
MW692.82 g/mol
LogP11.00
Rot. Bonds12

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

N-(1,10-phenanthrolin-5-yl)-1-[9-[6-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]hexyl]carbazol-3-yl]methanimine (PubChem CID 102041468) has the molecular formula C45H36N6O2 and a molecular weight of 692.82 g/mol. Its IUPAC name is N-(1,10-phenanthrolin-5-yl)-1-[9-[6-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]hexyl]carbazol-3-yl]methanimine.

Molecular Properties

Compound NameN-(1,10-phenanthrolin-5-yl)-1-[9-[6-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]hexyl]carbazol-3-yl]methanimine
PubChem CID102041468
Molecular FormulaC45H36N6O2
Molecular Weight692.82 g/mol
Exact Mass692.29
IUPAC NameN-(1,10-phenanthrolin-5-yl)-1-[9-[6-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]hexyl]carbazol-3-yl]methanimine
SMILESC(=N/c1cc2cccnc2c2ncccc12)\c1ccc2c(c1)c1ccccc1n2CCCCCCOc1ccc(-c2nnc(-c3ccccc3)o2)cc1
InChIInChI=1S/C45H36N6O2/c1(2-9-27-52-35-21-19-33(20-22-35)45-50-49-44(53-45)32-12-4-3-5-13-32)8-26-51-40-17-7-6-15-36(40)38-28-31(18-23-41(38)51)30-48-39-29-34-14-10-24-46-42(34)43-37(39)16-11-25-47-43/h3-7,10-25,28-30H,1-2,8-9,26-27H2/b48-30+
InChIKeyNNMOTCFDYUNEJQ-MUEODZSNSA-N
XLogP11.00
TPSA91.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500692.82
LogP ≤ 511.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 N-(1,10-phenanthrolin-5-yl)-1-[9-[6-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]hexyl]carbazol-3-yl]methanimine?
The IUPAC name of N-(1,10-phenanthrolin-5-yl)-1-[9-[6-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]hexyl]carbazol-3-yl]methanimine (CID 102041468) is N-(1,10-phenanthrolin-5-yl)-1-[9-[6-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]hexyl]carbazol-3-yl]methanimine.
What is the SMILES notation for N-(1,10-phenanthrolin-5-yl)-1-[9-[6-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]hexyl]carbazol-3-yl]methanimine?
The canonical SMILES for N-(1,10-phenanthrolin-5-yl)-1-[9-[6-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]hexyl]carbazol-3-yl]methanimine is C(=N/c1cc2cccnc2c2ncccc12)\c1ccc2c(c1)c1ccccc1n2CCCCCCOc1ccc(-c2nnc(-c3ccccc3)o2)cc1.
What is the InChIKey of N-(1,10-phenanthrolin-5-yl)-1-[9-[6-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]hexyl]carbazol-3-yl]methanimine?
The InChIKey is NNMOTCFDYUNEJQ-MUEODZSNSA-N. The full InChI is InChI=1S/C45H36N6O2/c1(2-9-27-52-35-21-19-33(20-22-35)45-50-49-44(53-45)32-12-4-3-5-13-32)8-26-51-40-17-7-6-15-36(40)38-28-31(18-23-41(38)51)30-48-39-29-34-14-10-24-46-42(34)43-37(39)16-11-25-47-43/h3-7,10-25,28-30H,1-2,8-9,26-27H2/b48-30+.
What are the key properties of N-(1,10-phenanthrolin-5-yl)-1-[9-[6-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]hexyl]carbazol-3-yl]methanimine?
N-(1,10-phenanthrolin-5-yl)-1-[9-[6-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]hexyl]carbazol-3-yl]methanimine has a molecular weight of 692.82 g/mol, XLogP of 11.00, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,10-phenanthrolin-5-yl)-1-[9-[6-[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenoxy]hexyl]carbazol-3-yl]methanimine is sourced from PubChem (CID 102041468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).