9-[3-[(9,9-dimethylfluoren-4-yl)methyl]phenyl]-6-[3-(2-iodo-9-phenylfluoren-9-yl)phenyl]-1-methyl-9-phenylfluorene

C67H49I — CID 144938972

About 9-[3-[(9,9-dimethylfluoren-4-yl)methyl]phenyl]-6-[3-(2-iodo-9-phenylfluoren-9-yl)phenyl]-1-methyl-9-phenylfluorene

9-[3-[(9,9-dimethylfluoren-4-yl)methyl]phenyl]-6-[3-(2-iodo-9-phenylfluoren-9-yl)phenyl]-1-methyl-9-phenylfluorene (PubChem CID 144938972) has the molecular formula C67H49I and a molecular weight of 981.03 g/mol. Its IUPAC name is 9-[3-[(9,9-dimethylfluoren-4-yl)methyl]phenyl]-6-[3-(2-iodo-9-phenylfluoren-9-yl)phenyl]-1-methyl-9-phenylfluorene.

Molecular Properties

• Compound Name: 9-[3-[(9,9-dimethylfluoren-4-yl)methyl]phenyl]-6-[3-(2-iodo-9-phenylfluoren-9-yl)phenyl]-1-methyl-9-phenylfluorene
• PubChem CID: 144938972
• Molecular Formula: C67H49I
• Molecular Weight: 981.03 g/mol
• Exact Mass: 980.29
• IUPAC Name: 9-[3-[(9,9-dimethylfluoren-4-yl)methyl]phenyl]-6-[3-(2-iodo-9-phenylfluoren-9-yl)phenyl]-1-methyl-9-phenylfluorene
• SMILES: Cc1cccc2c1C(c1ccccc1)(c1cccc(Cc3cccc4c3-c3ccccc3C4(C)C)c1)c1ccc(-c3cccc(C4(c5ccccc5)c5ccccc5-c5ccc(I)cc54)c3)cc1-2
• InChI: InChI=1S/C67H49I/c1-43-18-14-30-55-57-41-46(45-20-16-27-51(40-45)66(48-22-6-4-7-23-48)59-32-13-10-28-53(59)54-36-35-52(68)42-62(54)66)34-37-60(57)67(64(43)55,49-24-8-5-9-25-49)50-26-15-19-44(39-50)38-47-21-17-33-61-63(47)56-29-11-12-31-58(56)65(61,2)3/h4-37,39-42H,38H2,1-3H3
• InChIKey: YUSKHSRUIKDBOL-UHFFFAOYSA-N
• XLogP: 16.89
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.03
LogP ≤ 5	16.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[3-[(9,9-dimethylfluoren-4-yl)methyl]phenyl]-6-[3-(2-iodo-9-phenylfluoren-9-yl)phenyl]-1-methyl-9-phenylfluorene?

The IUPAC name of 9-[3-[(9,9-dimethylfluoren-4-yl)methyl]phenyl]-6-[3-(2-iodo-9-phenylfluoren-9-yl)phenyl]-1-methyl-9-phenylfluorene (CID 144938972) is 9-[3-[(9,9-dimethylfluoren-4-yl)methyl]phenyl]-6-[3-(2-iodo-9-phenylfluoren-9-yl)phenyl]-1-methyl-9-phenylfluorene.

What is the SMILES notation for 9-[3-[(9,9-dimethylfluoren-4-yl)methyl]phenyl]-6-[3-(2-iodo-9-phenylfluoren-9-yl)phenyl]-1-methyl-9-phenylfluorene?

The canonical SMILES for 9-[3-[(9,9-dimethylfluoren-4-yl)methyl]phenyl]-6-[3-(2-iodo-9-phenylfluoren-9-yl)phenyl]-1-methyl-9-phenylfluorene is Cc1cccc2c1C(c1ccccc1)(c1cccc(Cc3cccc4c3-c3ccccc3C4(C)C)c1)c1ccc(-c3cccc(C4(c5ccccc5)c5ccccc5-c5ccc(I)cc54)c3)cc1-2.

What is the InChIKey of 9-[3-[(9,9-dimethylfluoren-4-yl)methyl]phenyl]-6-[3-(2-iodo-9-phenylfluoren-9-yl)phenyl]-1-methyl-9-phenylfluorene?

The InChIKey is YUSKHSRUIKDBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H49I/c1-43-18-14-30-55-57-41-46(45-20-16-27-51(40-45)66(48-22-6-4-7-23-48)59-32-13-10-28-53(59)54-36-35-52(68)42-62(54)66)34-37-60(57)67(64(43)55,49-24-8-5-9-25-49)50-26-15-19-44(39-50)38-47-21-17-33-61-63(47)56-29-11-12-31-58(56)65(61,2)3/h4-37,39-42H,38H2,1-3H3.

What are the key properties of 9-[3-[(9,9-dimethylfluoren-4-yl)methyl]phenyl]-6-[3-(2-iodo-9-phenylfluoren-9-yl)phenyl]-1-methyl-9-phenylfluorene?

9-[3-[(9,9-dimethylfluoren-4-yl)methyl]phenyl]-6-[3-(2-iodo-9-phenylfluoren-9-yl)phenyl]-1-methyl-9-phenylfluorene has a molecular weight of 981.03 g/mol, XLogP of 16.89, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[(9,9-dimethylfluoren-4-yl)methyl]phenyl]-6-[3-(2-iodo-9-phenylfluoren-9-yl)phenyl]-1-methyl-9-phenylfluorene is sourced from PubChem (CID 144938972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).