N-(9,9-dimethylfluoren-2-yl)-N-[4-(2,3-diphenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-9,9-dimethylfluoren-2-amine

C64H48N2 — CID 134394229

About N-(9,9-dimethylfluoren-2-yl)-N-[4-(2,3-diphenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-9,9-dimethylfluoren-2-amine

N-(9,9-dimethylfluoren-2-yl)-N-[4-(2,3-diphenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-9,9-dimethylfluoren-2-amine (PubChem CID 134394229) has the molecular formula C64H48N2 and a molecular weight of 845.10 g/mol. Its IUPAC name is N-(9,9-dimethylfluoren-2-yl)-N-[4-(2,3-diphenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-9,9-dimethylfluoren-2-amine.

Molecular Properties

• Compound Name: N-(9,9-dimethylfluoren-2-yl)-N-[4-(2,3-diphenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-9,9-dimethylfluoren-2-amine
• PubChem CID: 134394229
• Molecular Formula: C64H48N2
• Molecular Weight: 845.10 g/mol
• Exact Mass: 844.38
• IUPAC Name: N-(9,9-dimethylfluoren-2-yl)-N-[4-(2,3-diphenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-9,9-dimethylfluoren-2-amine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4c(-c5ccccc5)c(-c5ccccc5)n5c6ccccc6c6ccccc6c45)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21
• InChI: InChI=1S/C64H48N2/c1-63(2)54-28-16-13-24-48(54)50-37-35-45(39-56(50)63)65(46-36-38-51-49-25-14-17-29-55(49)64(3,4)57(51)40-46)44-33-31-42(32-34-44)60-59(41-19-7-5-8-20-41)61(43-21-9-6-10-22-43)66-58-30-18-15-26-52(58)47-23-11-12-27-53(47)62(60)66/h5-40H,1-4H3
• InChIKey: KEDNPPDKMXLDRE-UHFFFAOYSA-N
• XLogP: 17.33
• TPSA: 7.65 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.10
LogP ≤ 5	17.33
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-(9,9-dimethylfluoren-2-yl)-N-[4-(2,3-diphenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-9,9-dimethylfluoren-2-amine?

The IUPAC name of N-(9,9-dimethylfluoren-2-yl)-N-[4-(2,3-diphenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-9,9-dimethylfluoren-2-amine (CID 134394229) is N-(9,9-dimethylfluoren-2-yl)-N-[4-(2,3-diphenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-9,9-dimethylfluoren-2-amine.

What is the SMILES notation for N-(9,9-dimethylfluoren-2-yl)-N-[4-(2,3-diphenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-9,9-dimethylfluoren-2-amine?

The canonical SMILES for N-(9,9-dimethylfluoren-2-yl)-N-[4-(2,3-diphenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-9,9-dimethylfluoren-2-amine is CC1(C)c2ccccc2-c2ccc(N(c3ccc(-c4c(-c5ccccc5)c(-c5ccccc5)n5c6ccccc6c6ccccc6c45)cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)cc21.

What is the InChIKey of N-(9,9-dimethylfluoren-2-yl)-N-[4-(2,3-diphenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-9,9-dimethylfluoren-2-amine?

The InChIKey is KEDNPPDKMXLDRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H48N2/c1-63(2)54-28-16-13-24-48(54)50-37-35-45(39-56(50)63)65(46-36-38-51-49-25-14-17-29-55(49)64(3,4)57(51)40-46)44-33-31-42(32-34-44)60-59(41-19-7-5-8-20-41)61(43-21-9-6-10-22-43)66-58-30-18-15-26-52(58)47-23-11-12-27-53(47)62(60)66/h5-40H,1-4H3.

What are the key properties of N-(9,9-dimethylfluoren-2-yl)-N-[4-(2,3-diphenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-9,9-dimethylfluoren-2-amine?

N-(9,9-dimethylfluoren-2-yl)-N-[4-(2,3-diphenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-9,9-dimethylfluoren-2-amine has a molecular weight of 845.10 g/mol, XLogP of 17.33, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(9,9-dimethylfluoren-2-yl)-N-[4-(2,3-diphenylpyrrolo[1,2-f]phenanthridin-1-yl)phenyl]-9,9-dimethylfluoren-2-amine is sourced from PubChem (CID 134394229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).