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N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

C56H36N2O — CID 171738968

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACN-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
SMILES[2H]c1c([2H])c(N(c2cccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c2)c2cccc3oc4c5ccccc5ccc4c23)c([2H])c([2H])c1-c1ccc2ccccc2c1
InChIInChI=1S/C56H36N2O/c1-2-16-44(17-3-1)58-51-21-9-8-20-48(51)50-36-43(29-33-52(50)58)41-15-10-18-46(35-41)57(45-30-26-38(27-31-45)42-25-24-37-12-4-5-14-40(37)34-42)53-22-11-23-54-55(53)49-32-28-39-13-6-7-19-47(39)56(49)59-54/h1-36H/i26D,27D,30D,31D
InChIKeyGFZQEGJENWEKEJ-QIJGNLRCSA-N
MW756.94 g/mol
LogP15.79
Rot. Bonds6

About N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (PubChem CID 171738968) has the molecular formula C56H36N2O and a molecular weight of 756.94 g/mol. Its IUPAC name is N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

Molecular Properties

Compound NameN-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
PubChem CID171738968
Molecular FormulaC56H36N2O
Molecular Weight756.94 g/mol
Exact Mass756.31
IUPAC NameN-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
SMILES[2H]c1c([2H])c(N(c2cccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c2)c2cccc3oc4c5ccccc5ccc4c23)c([2H])c([2H])c1-c1ccc2ccccc2c1
InChIInChI=1S/C56H36N2O/c1-2-16-44(17-3-1)58-51-21-9-8-20-48(51)50-36-43(29-33-52(50)58)41-15-10-18-46(35-41)57(45-30-26-38(27-31-45)42-25-24-37-12-4-5-14-40(37)34-42)53-22-11-23-54-55(53)49-32-28-39-13-6-7-19-47(39)56(49)59-54/h1-36H/i26D,27D,30D,31D
InChIKeyGFZQEGJENWEKEJ-QIJGNLRCSA-N
XLogP15.79
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.94
LogP ≤ 515.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
The IUPAC name of N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (CID 171738968) is N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.
What is the SMILES notation for N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
The canonical SMILES for N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is [2H]c1c([2H])c(N(c2cccc(-c3ccc4c(c3)c3ccccc3n4-c3ccccc3)c2)c2cccc3oc4c5ccccc5ccc4c23)c([2H])c([2H])c1-c1ccc2ccccc2c1.
What is the InChIKey of N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
The InChIKey is GFZQEGJENWEKEJ-QIJGNLRCSA-N. The full InChI is InChI=1S/C56H36N2O/c1-2-16-44(17-3-1)58-51-21-9-8-20-48(51)50-36-43(29-33-52(50)58)41-15-10-18-46(35-41)57(45-30-26-38(27-31-45)42-25-24-37-12-4-5-14-40(37)34-42)53-22-11-23-54-55(53)49-32-28-39-13-6-7-19-47(39)56(49)59-54/h1-36H/i26D,27D,30D,31D.
What are the key properties of N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?
N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine has a molecular weight of 756.94 g/mol, XLogP of 15.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(9-phenylcarbazol-3-yl)phenyl]-N-(2,3,5,6-tetradeuterio-4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is sourced from PubChem (CID 171738968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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