N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzofuran-3-amine

C48H27F5N2O — CID 90194067

IUPACN-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzofuran-3-amine
SMILESFc1c(F)c(F)c(-c2ccc(N(c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3)c3ccc4c(c3)oc3ccccc34)cc2)c(F)c1F
InChIInChI=1S/C48H27F5N2O/c49-44-43(45(50)47(52)48(53)46(44)51)29-16-21-33(22-17-29)54(34-23-25-38-37-11-5-7-13-41(37)56-42(38)27-34)32-19-14-28(15-20-32)30-18-24-36-35-10-4-6-12-39(35)55(40(36)26-30)31-8-2-1-3-9-31/h1-27H
InChIKeyXJXWHBWEBAUYBQ-UHFFFAOYSA-N
MW742.75 g/mol
LogP14.18
Rot. Bonds6

About N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzofuran-3-amine

N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzofuran-3-amine (PubChem CID 90194067) has the molecular formula C48H27F5N2O and a molecular weight of 742.75 g/mol. Its IUPAC name is N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzofuran-3-amine.

Molecular Properties

Compound NameN-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzofuran-3-amine
PubChem CID90194067
Molecular FormulaC48H27F5N2O
Molecular Weight742.75 g/mol
Exact Mass742.20
IUPAC NameN-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzofuran-3-amine
SMILESFc1c(F)c(F)c(-c2ccc(N(c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3)c3ccc4c(c3)oc3ccccc34)cc2)c(F)c1F
InChIInChI=1S/C48H27F5N2O/c49-44-43(45(50)47(52)48(53)46(44)51)29-16-21-33(22-17-29)54(34-23-25-38-37-11-5-7-13-41(37)56-42(38)27-34)32-19-14-28(15-20-32)30-18-24-36-35-10-4-6-12-39(35)55(40(36)26-30)31-8-2-1-3-9-31/h1-27H
InChIKeyXJXWHBWEBAUYBQ-UHFFFAOYSA-N
XLogP14.18
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500742.75
LogP ≤ 514.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzofuran-3-amine?
The IUPAC name of N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzofuran-3-amine (CID 90194067) is N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzofuran-3-amine.
What is the SMILES notation for N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzofuran-3-amine?
The canonical SMILES for N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzofuran-3-amine is Fc1c(F)c(F)c(-c2ccc(N(c3ccc(-c4ccc5c6ccccc6n(-c6ccccc6)c5c4)cc3)c3ccc4c(c3)oc3ccccc34)cc2)c(F)c1F.
What is the InChIKey of N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzofuran-3-amine?
The InChIKey is XJXWHBWEBAUYBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27F5N2O/c49-44-43(45(50)47(52)48(53)46(44)51)29-16-21-33(22-17-29)54(34-23-25-38-37-11-5-7-13-41(37)56-42(38)27-34)32-19-14-28(15-20-32)30-18-24-36-35-10-4-6-12-39(35)55(40(36)26-30)31-8-2-1-3-9-31/h1-27H.
What are the key properties of N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzofuran-3-amine?
N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzofuran-3-amine has a molecular weight of 742.75 g/mol, XLogP of 14.18, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,3,4,5,6-pentafluorophenyl)phenyl]-N-[4-(9-phenylcarbazol-2-yl)phenyl]dibenzofuran-3-amine is sourced from PubChem (CID 90194067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).