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

C64H42N2 — CID 167419812

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

N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-[2,3,5-trideuterio-4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-9-amine (PubChem CID 167419812) has the molecular formula C64H42N2 and a molecular weight of 846.10 g/mol. Its IUPAC name is N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-[2,3,5-trideuterio-4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-9-amine.

Molecular Properties

• Compound Name: N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-[2,3,5-trideuterio-4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-9-amine
• PubChem CID: 167419812
• Molecular Formula: C64H42N2
• Molecular Weight: 846.10 g/mol
• Exact Mass: 845.38
• IUPAC Name: N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-[2,3,5-trideuterio-4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-9-amine
• SMILES: [2H]c1cc(N(c2c([2H])c([2H])c(-c3c(-c4ccccc4)c4ccccc4c4ccccc34)c([2H])c2[2H])c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1
• InChI: InChI=1S/C64H42N2/c1-3-17-44(18-4-1)63-57-28-13-10-24-53(57)54-25-11-14-29-58(54)64(63)45-33-38-50(39-34-45)65(62-42-47-19-7-8-22-51(47)52-23-9-12-26-55(52)62)49-36-31-43(32-37-49)46-35-40-61-59(41-46)56-27-15-16-30-60(56)66(61)48-20-5-2-6-21-48/h1-42H/i31D,32D,33D,34D,36D,38D,39D
• InChIKey: ADEYDDIPKWUPFN-WFQIDLQASA-N
• XLogP: 17.87
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.10
LogP ≤ 5	17.87
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-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-[2,3,5-trideuterio-4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-9-amine?

The IUPAC name of N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-[2,3,5-trideuterio-4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-9-amine (CID 167419812) is N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-[2,3,5-trideuterio-4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-9-amine.

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

The canonical SMILES for N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-[2,3,5-trideuterio-4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-9-amine is [2H]c1cc(N(c2c([2H])c([2H])c(-c3c(-c4ccccc4)c4ccccc4c4ccccc34)c([2H])c2[2H])c2cc3ccccc3c3ccccc23)c([2H])c([2H])c1-c1ccc2c(c1)c1ccccc1n2-c1ccccc1.

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

The InChIKey is ADEYDDIPKWUPFN-WFQIDLQASA-N. The full InChI is InChI=1S/C64H42N2/c1-3-17-44(18-4-1)63-57-28-13-10-24-53(57)54-25-11-14-29-58(54)64(63)45-33-38-50(39-34-45)65(62-42-47-19-7-8-22-51(47)52-23-9-12-26-55(52)62)49-36-31-43(32-37-49)46-35-40-61-59(41-46)56-27-15-16-30-60(56)66(61)48-20-5-2-6-21-48/h1-42H/i31D,32D,33D,34D,36D,38D,39D.

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

N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-[2,3,5-trideuterio-4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-9-amine has a molecular weight of 846.10 g/mol, XLogP of 17.87, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2,3,5,6-tetradeuterio-4-(10-phenylphenanthren-9-yl)phenyl]-N-[2,3,5-trideuterio-4-(9-phenylcarbazol-3-yl)phenyl]phenanthren-9-amine is sourced from PubChem (CID 167419812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).