N-[4-(6-phenyldibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine

C64H41NO — CID 163761813

About N-[4-(6-phenyldibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine

N-[4-(6-phenyldibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine (PubChem CID 163761813) has the molecular formula C64H41NO and a molecular weight of 844.06 g/mol. Its IUPAC name is N-[4-(6-phenyldibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine.

Molecular Properties

• Compound Name: N-[4-(6-phenyldibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine
• PubChem CID: 163761813
• Molecular Formula: C64H41NO
• Molecular Weight: 844.06 g/mol
• Exact Mass: 843.34
• IUPAC Name: N-[4-(6-phenyldibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine
• SMILES: [2H]c1c([2H])c(N(c2ccc(-c3cccc4c3oc3c(-c5ccccc5)cccc34)cc2)c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1c(-c2ccccc2)c2ccccc2c2ccccc12
• InChI: InChI=1S/C64H41NO/c1-3-17-42(18-4-1)50-29-15-31-58-59-32-16-30-51(64(59)66-63(50)58)43-33-37-47(38-34-43)65(60-41-46-21-7-8-22-49(46)52-23-9-12-26-55(52)60)48-39-35-45(36-40-48)62-57-28-14-11-25-54(57)53-24-10-13-27-56(53)61(62)44-19-5-2-6-20-44/h1-41H/i35D,36D,39D,40D
• InChIKey: REAAIZLTRYCDCM-LYCLBSDYSA-N
• XLogP: 18.34
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.06
LogP ≤ 5	18.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-phenyldibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine?

The IUPAC name of N-[4-(6-phenyldibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine (CID 163761813) is N-[4-(6-phenyldibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine.

What is the SMILES notation for N-[4-(6-phenyldibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine?

The canonical SMILES for N-[4-(6-phenyldibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine is [2H]c1c([2H])c(N(c2ccc(-c3cccc4c3oc3c(-c5ccccc5)cccc34)cc2)c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1c(-c2ccccc2)c2ccccc2c2ccccc12.

What is the InChIKey of N-[4-(6-phenyldibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine?

The InChIKey is REAAIZLTRYCDCM-LYCLBSDYSA-N. The full InChI is InChI=1S/C64H41NO/c1-3-17-42(18-4-1)50-29-15-31-58-59-32-16-30-51(64(59)66-63(50)58)43-33-37-47(38-34-43)65(60-41-46-21-7-8-22-49(46)52-23-9-12-26-55(52)60)48-39-35-45(36-40-48)62-57-28-14-11-25-54(57)53-24-10-13-27-56(53)61(62)44-19-5-2-6-20-44/h1-41H/i35D,36D,39D,40D.

What are the key properties of N-[4-(6-phenyldibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine?

N-[4-(6-phenyldibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine has a molecular weight of 844.06 g/mol, XLogP of 18.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(6-phenyldibenzofuran-4-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]phenanthren-9-amine is sourced from PubChem (CID 163761813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).