4-[3-[3-[2-[[3-methyl-9-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-2,3-dihydrofluoren-2-yl]amino]phenyl]phenyl]phenyl]benzonitrile

C52H42N2 — CID 118675119

About 4-[3-[3-[2-[[3-methyl-9-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-2,3-dihydrofluoren-2-yl]amino]phenyl]phenyl]phenyl]benzonitrile

4-[3-[3-[2-[[3-methyl-9-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-2,3-dihydrofluoren-2-yl]amino]phenyl]phenyl]phenyl]benzonitrile (PubChem CID 118675119) has the molecular formula C52H42N2 and a molecular weight of 694.92 g/mol. Its IUPAC name is 4-[3-[3-[2-[[3-methyl-9-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-2,3-dihydrofluoren-2-yl]amino]phenyl]phenyl]phenyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[3-[3-[2-[[3-methyl-9-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-2,3-dihydrofluoren-2-yl]amino]phenyl]phenyl]phenyl]benzonitrile
• PubChem CID: 118675119
• Molecular Formula: C52H42N2
• Molecular Weight: 694.92 g/mol
• Exact Mass: 694.33
• IUPAC Name: 4-[3-[3-[2-[[3-methyl-9-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-2,3-dihydrofluoren-2-yl]amino]phenyl]phenyl]phenyl]benzonitrile
• SMILES: CC1C=C(C2(c3ccccc3)C3=CC(Nc4ccccc4-c4cccc(-c5cccc(-c6ccc(C#N)cc6)c5)c4)C(C)C=C3c3ccccc32)C=CC1
• InChI: InChI=1S/C52H42N2/c1-35-13-10-20-44(29-35)52(43-18-4-3-5-19-43)48-23-8-6-22-46(48)47-30-36(2)51(33-49(47)52)54-50-24-9-7-21-45(50)42-17-12-16-41(32-42)40-15-11-14-39(31-40)38-27-25-37(34-53)26-28-38/h3-12,14-33,35-36,51,54H,13H2,1-2H3
• InChIKey: IZFSHMLMDMPBIC-UHFFFAOYSA-N
• XLogP: 12.82
• TPSA: 35.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.92
LogP ≤ 5	12.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 4-[3-[3-[2-[[3-methyl-9-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-2,3-dihydrofluoren-2-yl]amino]phenyl]phenyl]phenyl]benzonitrile?

The IUPAC name of 4-[3-[3-[2-[[3-methyl-9-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-2,3-dihydrofluoren-2-yl]amino]phenyl]phenyl]phenyl]benzonitrile (CID 118675119) is 4-[3-[3-[2-[[3-methyl-9-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-2,3-dihydrofluoren-2-yl]amino]phenyl]phenyl]phenyl]benzonitrile.

What is the SMILES notation for 4-[3-[3-[2-[[3-methyl-9-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-2,3-dihydrofluoren-2-yl]amino]phenyl]phenyl]phenyl]benzonitrile?

The canonical SMILES for 4-[3-[3-[2-[[3-methyl-9-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-2,3-dihydrofluoren-2-yl]amino]phenyl]phenyl]phenyl]benzonitrile is CC1C=C(C2(c3ccccc3)C3=CC(Nc4ccccc4-c4cccc(-c5cccc(-c6ccc(C#N)cc6)c5)c4)C(C)C=C3c3ccccc32)C=CC1.

What is the InChIKey of 4-[3-[3-[2-[[3-methyl-9-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-2,3-dihydrofluoren-2-yl]amino]phenyl]phenyl]phenyl]benzonitrile?

The InChIKey is IZFSHMLMDMPBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H42N2/c1-35-13-10-20-44(29-35)52(43-18-4-3-5-19-43)48-23-8-6-22-46(48)47-30-36(2)51(33-49(47)52)54-50-24-9-7-21-45(50)42-17-12-16-41(32-42)40-15-11-14-39(31-40)38-27-25-37(34-53)26-28-38/h3-12,14-33,35-36,51,54H,13H2,1-2H3.

What are the key properties of 4-[3-[3-[2-[[3-methyl-9-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-2,3-dihydrofluoren-2-yl]amino]phenyl]phenyl]phenyl]benzonitrile?

4-[3-[3-[2-[[3-methyl-9-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-2,3-dihydrofluoren-2-yl]amino]phenyl]phenyl]phenyl]benzonitrile has a molecular weight of 694.92 g/mol, XLogP of 12.82, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[3-[2-[[3-methyl-9-(3-methylcyclohexa-1,5-dien-1-yl)-9-phenyl-2,3-dihydrofluoren-2-yl]amino]phenyl]phenyl]phenyl]benzonitrile is sourced from PubChem (CID 118675119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).