4-N-[4-(6,7-dihydrodibenzofuran-4-yl)phenyl]-1-N,1-N-diphenyl-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine

C54H39N3O — CID 70671807

About 4-N-[4-(6,7-dihydrodibenzofuran-4-yl)phenyl]-1-N,1-N-diphenyl-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine

4-N-[4-(6,7-dihydrodibenzofuran-4-yl)phenyl]-1-N,1-N-diphenyl-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine (PubChem CID 70671807) has the molecular formula C54H39N3O and a molecular weight of 745.93 g/mol. Its IUPAC name is 4-N-[4-(6,7-dihydrodibenzofuran-4-yl)phenyl]-1-N,1-N-diphenyl-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine.

Molecular Properties

• Compound Name: 4-N-[4-(6,7-dihydrodibenzofuran-4-yl)phenyl]-1-N,1-N-diphenyl-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine
• PubChem CID: 70671807
• Molecular Formula: C54H39N3O
• Molecular Weight: 745.93 g/mol
• Exact Mass: 745.31
• IUPAC Name: 4-N-[4-(6,7-dihydrodibenzofuran-4-yl)phenyl]-1-N,1-N-diphenyl-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine
• SMILES: C1=Cc2c(oc3c(-c4ccc(N(c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4)cccc23)CC1
• InChI: InChI=1S/C54H39N3O/c1-4-15-39(16-5-1)55(40-17-6-2-7-18-40)43-31-33-44(34-32-43)56(42-29-27-38(28-30-42)46-23-14-24-49-48-22-11-13-26-53(48)58-54(46)49)45-35-36-52-50(37-45)47-21-10-12-25-51(47)57(52)41-19-8-3-9-20-41/h1-12,14-25,27-37H,13,26H2
• InChIKey: QEMUMEFEQZCTKC-UHFFFAOYSA-N
• XLogP: 15.10
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	745.93
LogP ≤ 5	15.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-(6,7-dihydrodibenzofuran-4-yl)phenyl]-1-N,1-N-diphenyl-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine?

The IUPAC name of 4-N-[4-(6,7-dihydrodibenzofuran-4-yl)phenyl]-1-N,1-N-diphenyl-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine (CID 70671807) is 4-N-[4-(6,7-dihydrodibenzofuran-4-yl)phenyl]-1-N,1-N-diphenyl-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine.

What is the SMILES notation for 4-N-[4-(6,7-dihydrodibenzofuran-4-yl)phenyl]-1-N,1-N-diphenyl-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine?

The canonical SMILES for 4-N-[4-(6,7-dihydrodibenzofuran-4-yl)phenyl]-1-N,1-N-diphenyl-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine is C1=Cc2c(oc3c(-c4ccc(N(c5ccc(N(c6ccccc6)c6ccccc6)cc5)c5ccc6c(c5)c5ccccc5n6-c5ccccc5)cc4)cccc23)CC1.

What is the InChIKey of 4-N-[4-(6,7-dihydrodibenzofuran-4-yl)phenyl]-1-N,1-N-diphenyl-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine?

The InChIKey is QEMUMEFEQZCTKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H39N3O/c1-4-15-39(16-5-1)55(40-17-6-2-7-18-40)43-31-33-44(34-32-43)56(42-29-27-38(28-30-42)46-23-14-24-49-48-22-11-13-26-53(48)58-54(46)49)45-35-36-52-50(37-45)47-21-10-12-25-51(47)57(52)41-19-8-3-9-20-41/h1-12,14-25,27-37H,13,26H2.

What are the key properties of 4-N-[4-(6,7-dihydrodibenzofuran-4-yl)phenyl]-1-N,1-N-diphenyl-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine?

4-N-[4-(6,7-dihydrodibenzofuran-4-yl)phenyl]-1-N,1-N-diphenyl-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine has a molecular weight of 745.93 g/mol, XLogP of 15.10, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[4-(6,7-dihydrodibenzofuran-4-yl)phenyl]-1-N,1-N-diphenyl-4-N-(9-phenylcarbazol-3-yl)benzene-1,4-diamine is sourced from PubChem (CID 70671807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).