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

C66H42N6O2 — CID 59211100

IUPACN-[9,10-bis[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anthracen-1-yl]-N,9-diphenylcarbazol-3-amine
SMILESc1ccc(-c2nnc(-c3ccccc3-c3c4ccccc4c(-c4ccccc4-c4nnc(-c5ccccc5)o4)c4c(N(c5ccccc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cccc34)o2)cc1
InChIInChI=1S/C66H42N6O2/c1-5-22-43(23-6-1)63-67-69-65(73-63)53-35-17-15-33-51(53)60-49-31-13-14-32-50(49)61(52-34-16-18-36-54(52)66-70-68-64(74-66)44-24-7-2-8-25-44)62-55(60)37-21-39-59(62)71(45-26-9-3-10-27-45)47-40-41-58-56(42-47)48-30-19-20-38-57(48)72(58)46-28-11-4-12-29-46/h1-42H
InChIKeyODLBHMIHEBIQPP-UHFFFAOYSA-N
MW951.10 g/mol
LogP17.33
Rot. Bonds10

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

N-[9,10-bis[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anthracen-1-yl]-N,9-diphenylcarbazol-3-amine (PubChem CID 59211100) has the molecular formula C66H42N6O2 and a molecular weight of 951.10 g/mol. Its IUPAC name is N-[9,10-bis[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anthracen-1-yl]-N,9-diphenylcarbazol-3-amine.

Molecular Properties

Compound NameN-[9,10-bis[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anthracen-1-yl]-N,9-diphenylcarbazol-3-amine
PubChem CID59211100
Molecular FormulaC66H42N6O2
Molecular Weight951.10 g/mol
Exact Mass950.34
IUPAC NameN-[9,10-bis[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anthracen-1-yl]-N,9-diphenylcarbazol-3-amine
SMILESc1ccc(-c2nnc(-c3ccccc3-c3c4ccccc4c(-c4ccccc4-c4nnc(-c5ccccc5)o4)c4c(N(c5ccccc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cccc34)o2)cc1
InChIInChI=1S/C66H42N6O2/c1-5-22-43(23-6-1)63-67-69-65(73-63)53-35-17-15-33-51(53)60-49-31-13-14-32-50(49)61(52-34-16-18-36-54(52)66-70-68-64(74-66)44-24-7-2-8-25-44)62-55(60)37-21-39-59(62)71(45-26-9-3-10-27-45)47-40-41-58-56(42-47)48-30-19-20-38-57(48)72(58)46-28-11-4-12-29-46/h1-42H
InChIKeyODLBHMIHEBIQPP-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[2-(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[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anthracen-1-yl]-N,9-diphenylcarbazol-3-amine (CID 59211100) is N-[9,10-bis[2-(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[2-(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[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anthracen-1-yl]-N,9-diphenylcarbazol-3-amine is c1ccc(-c2nnc(-c3ccccc3-c3c4ccccc4c(-c4ccccc4-c4nnc(-c5ccccc5)o4)c4c(N(c5ccccc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cccc34)o2)cc1.
What is the InChIKey of N-[9,10-bis[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anthracen-1-yl]-N,9-diphenylcarbazol-3-amine?
The InChIKey is ODLBHMIHEBIQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42N6O2/c1-5-22-43(23-6-1)63-67-69-65(73-63)53-35-17-15-33-51(53)60-49-31-13-14-32-50(49)61(52-34-16-18-36-54(52)66-70-68-64(74-66)44-24-7-2-8-25-44)62-55(60)37-21-39-59(62)71(45-26-9-3-10-27-45)47-40-41-58-56(42-47)48-30-19-20-38-57(48)72(58)46-28-11-4-12-29-46/h1-42H.
What are the key properties of N-[9,10-bis[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anthracen-1-yl]-N,9-diphenylcarbazol-3-amine?
N-[9,10-bis[2-(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[2-(5-phenyl-1,3,4-oxadiazol-2-yl)phenyl]anthracen-1-yl]-N,9-diphenylcarbazol-3-amine is sourced from PubChem (CID 59211100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).