N-(9,9-dimethylfluoren-2-yl)-N-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenanthren-9-amine

C54H41N — CID 134464828

About N-(9,9-dimethylfluoren-2-yl)-N-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenanthren-9-amine

N-(9,9-dimethylfluoren-2-yl)-N-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenanthren-9-amine (PubChem CID 134464828) has the molecular formula C54H41N and a molecular weight of 703.93 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenanthren-9-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylfluoren-2-yl)-N-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenanthren-9-amine
• PubChem CID: 134464828
• Molecular Formula: C54H41N
• Molecular Weight: 703.93 g/mol
• Exact Mass: 703.32
• IUPAC Name: N-(9,9-dimethylfluoren-2-yl)-N-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenanthren-9-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3ccc4ccc(N(c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5cc6ccccc6c6ccccc56)cc4c3)cc21
• InChI: InChI=1S/C54H41N/c1-53(2)48-19-11-9-16-43(48)45-27-24-36(31-50(45)53)35-22-21-34-23-25-39(30-38(34)29-35)55(52-32-37-13-5-6-14-41(37)42-15-7-8-18-47(42)52)40-26-28-46-44-17-10-12-20-49(44)54(3,4)51(46)33-40/h5-33H,1-4H3
• InChIKey: UBCREHUKXZBYML-UHFFFAOYSA-N
• XLogP: 14.90
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.93
LogP ≤ 5	14.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenanthren-9-amine?

The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenanthren-9-amine (CID 134464828) is N-(9,9-dimethylfluoren-2-yl)-N-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenanthren-9-amine.

What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenanthren-9-amine?

The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenanthren-9-amine is CC1(C)c2ccccc2-c2ccc(-c3ccc4ccc(N(c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5cc6ccccc6c6ccccc56)cc4c3)cc21.

What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenanthren-9-amine?

The InChIKey is UBCREHUKXZBYML-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H41N/c1-53(2)48-19-11-9-16-43(48)45-27-24-36(31-50(45)53)35-22-21-34-23-25-39(30-38(34)29-35)55(52-32-37-13-5-6-14-41(37)42-15-7-8-18-47(42)52)40-26-28-46-44-17-10-12-20-49(44)54(3,4)51(46)33-40/h5-33H,1-4H3.

What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenanthren-9-amine?

N-(9,9-dimethylfluoren-2-yl)-N-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenanthren-9-amine has a molecular weight of 703.93 g/mol, XLogP of 14.90, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dimethylfluoren-2-yl)-N-[7-(9,9-dimethylfluoren-2-yl)naphthalen-2-yl]phenanthren-9-amine is sourced from PubChem (CID 134464828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).