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

C49H44N6O2 — CID 102041469

IUPAC1-[9-[6-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(OCCCCCCn4c5ccccc5c5cc(/C=N/c6cc7cccnc7c7ncccc67)ccc54)cc3)o2)cc1
InChIInChI=1S/C49H44N6O2/c1-49(2,3)37-21-17-34(18-22-37)47-53-54-48(57-47)35-19-23-38(24-20-35)56-29-9-5-4-8-28-55-43-15-7-6-13-39(43)41-30-33(16-25-44(41)55)32-52-42-31-36-12-10-26-50-45(36)46-40(42)14-11-27-51-46/h6-7,10-27,30-32H,4-5,8-9,28-29H2,1-3H3/b52-32+
InChIKeyATOCHXJONNVDIL-MTZGLDRGSA-N
MW748.93 g/mol
LogP12.30
Rot. Bonds12

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

1-[9-[6-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine (PubChem CID 102041469) has the molecular formula C49H44N6O2 and a molecular weight of 748.93 g/mol. Its IUPAC name is 1-[9-[6-[4-[5-(4-tert-butylphenyl)-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-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine
PubChem CID102041469
Molecular FormulaC49H44N6O2
Molecular Weight748.93 g/mol
Exact Mass748.35
IUPAC Name1-[9-[6-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine
SMILESCC(C)(C)c1ccc(-c2nnc(-c3ccc(OCCCCCCn4c5ccccc5c5cc(/C=N/c6cc7cccnc7c7ncccc67)ccc54)cc3)o2)cc1
InChIInChI=1S/C49H44N6O2/c1-49(2,3)37-21-17-34(18-22-37)47-53-54-48(57-47)35-19-23-38(24-20-35)56-29-9-5-4-8-28-55-43-15-7-6-13-39(43)41-30-33(16-25-44(41)55)32-52-42-31-36-12-10-26-50-45(36)46-40(42)14-11-27-51-46/h6-7,10-27,30-32H,4-5,8-9,28-29H2,1-3H3/b52-32+
InChIKeyATOCHXJONNVDIL-MTZGLDRGSA-N
XLogP12.30
TPSA91.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.93
LogP ≤ 512.30
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 1-[9-[6-[4-[5-(4-tert-butylphenyl)-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-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine (CID 102041469) is 1-[9-[6-[4-[5-(4-tert-butylphenyl)-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-tert-butylphenyl)-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-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine is CC(C)(C)c1ccc(-c2nnc(-c3ccc(OCCCCCCn4c5ccccc5c5cc(/C=N/c6cc7cccnc7c7ncccc67)ccc54)cc3)o2)cc1.
What is the InChIKey of 1-[9-[6-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine?
The InChIKey is ATOCHXJONNVDIL-MTZGLDRGSA-N. The full InChI is InChI=1S/C49H44N6O2/c1-49(2,3)37-21-17-34(18-22-37)47-53-54-48(57-47)35-19-23-38(24-20-35)56-29-9-5-4-8-28-55-43-15-7-6-13-39(43)41-30-33(16-25-44(41)55)32-52-42-31-36-12-10-26-50-45(36)46-40(42)14-11-27-51-46/h6-7,10-27,30-32H,4-5,8-9,28-29H2,1-3H3/b52-32+.
What are the key properties of 1-[9-[6-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine?
1-[9-[6-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine has a molecular weight of 748.93 g/mol, XLogP of 12.30, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[9-[6-[4-[5-(4-tert-butylphenyl)-1,3,4-oxadiazol-2-yl]phenoxy]hexyl]carbazol-3-yl]-N-(1,10-phenanthrolin-5-yl)methanimine is sourced from PubChem (CID 102041469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).