5-[7-(N-dibenzofuran-2-ylanilino)-9-phenylcarbazol-3-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine

C66H46N4O — CID 146588588

About 5-[7-(N-dibenzofuran-2-ylanilino)-9-phenylcarbazol-3-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine

5-[7-(N-dibenzofuran-2-ylanilino)-9-phenylcarbazol-3-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine (PubChem CID 146588588) has the molecular formula C66H46N4O and a molecular weight of 911.12 g/mol. Its IUPAC name is 5-[7-(N-dibenzofuran-2-ylanilino)-9-phenylcarbazol-3-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine.

Molecular Properties

• Compound Name: 5-[7-(N-dibenzofuran-2-ylanilino)-9-phenylcarbazol-3-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
• PubChem CID: 146588588
• Molecular Formula: C66H46N4O
• Molecular Weight: 911.12 g/mol
• Exact Mass: 910.37
• IUPAC Name: 5-[7-(N-dibenzofuran-2-ylanilino)-9-phenylcarbazol-3-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cc(-c3ccc4c(c3)c3ccc(N(c5ccccc5)c5ccc6oc7ccccc7c6c5)cc3n4-c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c2)cc1
• InChI: InChI=1S/C66H46N4O/c1-7-21-49(22-8-1)67(50-23-9-2-10-24-50)57-41-48(42-58(44-57)68(51-25-11-3-12-26-51)52-27-13-4-14-28-52)47-35-39-63-61(43-47)59-38-36-56(46-64(59)70(63)54-31-17-6-18-32-54)69(53-29-15-5-16-30-53)55-37-40-66-62(45-55)60-33-19-20-34-65(60)71-66/h1-46H
• InChIKey: QVRDMOJZQIZUFJ-UHFFFAOYSA-N
• XLogP: 18.76
• TPSA: 27.79 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	911.12
LogP ≤ 5	18.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[7-(N-dibenzofuran-2-ylanilino)-9-phenylcarbazol-3-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine?

The IUPAC name of 5-[7-(N-dibenzofuran-2-ylanilino)-9-phenylcarbazol-3-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine (CID 146588588) is 5-[7-(N-dibenzofuran-2-ylanilino)-9-phenylcarbazol-3-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine.

What is the SMILES notation for 5-[7-(N-dibenzofuran-2-ylanilino)-9-phenylcarbazol-3-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine?

The canonical SMILES for 5-[7-(N-dibenzofuran-2-ylanilino)-9-phenylcarbazol-3-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine is c1ccc(N(c2ccccc2)c2cc(-c3ccc4c(c3)c3ccc(N(c5ccccc5)c5ccc6oc7ccccc7c6c5)cc3n4-c3ccccc3)cc(N(c3ccccc3)c3ccccc3)c2)cc1.

What is the InChIKey of 5-[7-(N-dibenzofuran-2-ylanilino)-9-phenylcarbazol-3-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine?

The InChIKey is QVRDMOJZQIZUFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H46N4O/c1-7-21-49(22-8-1)67(50-23-9-2-10-24-50)57-41-48(42-58(44-57)68(51-25-11-3-12-26-51)52-27-13-4-14-28-52)47-35-39-63-61(43-47)59-38-36-56(46-64(59)70(63)54-31-17-6-18-32-54)69(53-29-15-5-16-30-53)55-37-40-66-62(45-55)60-33-19-20-34-65(60)71-66/h1-46H.

What are the key properties of 5-[7-(N-dibenzofuran-2-ylanilino)-9-phenylcarbazol-3-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine?

5-[7-(N-dibenzofuran-2-ylanilino)-9-phenylcarbazol-3-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine has a molecular weight of 911.12 g/mol, XLogP of 18.76, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[7-(N-dibenzofuran-2-ylanilino)-9-phenylcarbazol-3-yl]-1-N,1-N,3-N,3-N-tetraphenylbenzene-1,3-diamine is sourced from PubChem (CID 146588588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).