N-[9,10-bis[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anthracen-1-yl]-N,9-diphenylcarbazol-3-amine

C66H42N6O2 — CID 59211129

IUPACN-[9,10-bis[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anthracen-1-yl]-N,9-diphenylcarbazol-3-amine
SMILESc1ccc(-c2nnc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6nnc(-c7ccccc7)o6)cc5)c5c(N(c6ccccc6)c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cccc45)cc3)o2)cc1
InChIInChI=1S/C66H42N6O2/c1-5-18-45(19-6-1)63-67-69-65(73-63)47-36-32-43(33-37-47)60-53-27-13-14-28-54(53)61(44-34-38-48(39-35-44)66-70-68-64(74-66)46-20-7-2-8-21-46)62-55(60)29-17-31-59(62)71(49-22-9-3-10-23-49)51-40-41-58-56(42-51)52-26-15-16-30-57(52)72(58)50-24-11-4-12-25-50/h1-42H
InChIKeyZEBAQHLJZNSFCJ-UHFFFAOYSA-N
MW951.10 g/mol
LogP17.33
Rot. Bonds10

About N-[9,10-bis[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anthracen-1-yl]-N,9-diphenylcarbazol-3-amine

N-[9,10-bis[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anthracen-1-yl]-N,9-diphenylcarbazol-3-amine (PubChem CID 59211129) has the molecular formula C66H42N6O2 and a molecular weight of 951.10 g/mol. Its IUPAC name is N-[9,10-bis[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anthracen-1-yl]-N,9-diphenylcarbazol-3-amine.

Molecular Properties

Compound NameN-[9,10-bis[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anthracen-1-yl]-N,9-diphenylcarbazol-3-amine
PubChem CID59211129
Molecular FormulaC66H42N6O2
Molecular Weight951.10 g/mol
Exact Mass950.34
IUPAC NameN-[9,10-bis[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anthracen-1-yl]-N,9-diphenylcarbazol-3-amine
SMILESc1ccc(-c2nnc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6nnc(-c7ccccc7)o6)cc5)c5c(N(c6ccccc6)c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cccc45)cc3)o2)cc1
InChIInChI=1S/C66H42N6O2/c1-5-18-45(19-6-1)63-67-69-65(73-63)47-36-32-43(33-37-47)60-53-27-13-14-28-54(53)61(44-34-38-48(39-35-44)66-70-68-64(74-66)46-20-7-2-8-21-46)62-55(60)29-17-31-59(62)71(49-22-9-3-10-23-49)51-40-41-58-56(42-51)52-26-15-16-30-57(52)72(58)50-24-11-4-12-25-50/h1-42H
InChIKeyZEBAQHLJZNSFCJ-UHFFFAOYSA-N
XLogP17.33
TPSA86.01 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.10
LogP ≤ 517.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[9,10-bis[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anthracen-1-yl]-N,9-diphenylcarbazol-3-amine?
The IUPAC name of N-[9,10-bis[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anthracen-1-yl]-N,9-diphenylcarbazol-3-amine (CID 59211129) is N-[9,10-bis[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anthracen-1-yl]-N,9-diphenylcarbazol-3-amine.
What is the SMILES notation for N-[9,10-bis[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anthracen-1-yl]-N,9-diphenylcarbazol-3-amine?
The canonical SMILES for N-[9,10-bis[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anthracen-1-yl]-N,9-diphenylcarbazol-3-amine is c1ccc(-c2nnc(-c3ccc(-c4c5ccccc5c(-c5ccc(-c6nnc(-c7ccccc7)o6)cc5)c5c(N(c6ccccc6)c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cccc45)cc3)o2)cc1.
What is the InChIKey of N-[9,10-bis[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anthracen-1-yl]-N,9-diphenylcarbazol-3-amine?
The InChIKey is ZEBAQHLJZNSFCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42N6O2/c1-5-18-45(19-6-1)63-67-69-65(73-63)47-36-32-43(33-37-47)60-53-27-13-14-28-54(53)61(44-34-38-48(39-35-44)66-70-68-64(74-66)46-20-7-2-8-21-46)62-55(60)29-17-31-59(62)71(49-22-9-3-10-23-49)51-40-41-58-56(42-51)52-26-15-16-30-57(52)72(58)50-24-11-4-12-25-50/h1-42H.
What are the key properties of N-[9,10-bis[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anthracen-1-yl]-N,9-diphenylcarbazol-3-amine?
N-[9,10-bis[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anthracen-1-yl]-N,9-diphenylcarbazol-3-amine has a molecular weight of 951.10 g/mol, XLogP of 17.33, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9,10-bis[4-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anthracen-1-yl]-N,9-diphenylcarbazol-3-amine is sourced from PubChem (CID 59211129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).