2,7-ditert-butyl-9-[diphenyl-(7-phenyl-1H-inden-1-yl)methyl]-9H-fluorene

C49H46 — CID 139937068

IUPAC2,7-ditert-butyl-9-[diphenyl-(7-phenyl-1H-inden-1-yl)methyl]-9H-fluorene
SMILESCC(C)(C)c1ccc2c(c1)C(C(c1ccccc1)(c1ccccc1)C1C=Cc3cccc(-c4ccccc4)c31)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C49H46/c1-47(2,3)37-26-28-40-41-29-27-38(48(4,5)6)32-43(41)46(42(40)31-37)49(35-20-12-8-13-21-35,36-22-14-9-15-23-36)44-30-25-34-19-16-24-39(45(34)44)33-17-10-7-11-18-33/h7-32,44,46H,1-6H3
InChIKeyZDXPJIAWQGLIAQ-UHFFFAOYSA-N
MW634.91 g/mol
LogP12.86
Rot. Bonds5

About 2,7-ditert-butyl-9-[diphenyl-(7-phenyl-1H-inden-1-yl)methyl]-9H-fluorene

2,7-ditert-butyl-9-[diphenyl-(7-phenyl-1H-inden-1-yl)methyl]-9H-fluorene (PubChem CID 139937068) has the molecular formula C49H46 and a molecular weight of 634.91 g/mol. Its IUPAC name is 2,7-ditert-butyl-9-[diphenyl-(7-phenyl-1H-inden-1-yl)methyl]-9H-fluorene.

Molecular Properties

Compound Name2,7-ditert-butyl-9-[diphenyl-(7-phenyl-1H-inden-1-yl)methyl]-9H-fluorene
PubChem CID139937068
Molecular FormulaC49H46
Molecular Weight634.91 g/mol
Exact Mass634.36
IUPAC Name2,7-ditert-butyl-9-[diphenyl-(7-phenyl-1H-inden-1-yl)methyl]-9H-fluorene
SMILESCC(C)(C)c1ccc2c(c1)C(C(c1ccccc1)(c1ccccc1)C1C=Cc3cccc(-c4ccccc4)c31)c1cc(C(C)(C)C)ccc1-2
InChIInChI=1S/C49H46/c1-47(2,3)37-26-28-40-41-29-27-38(48(4,5)6)32-43(41)46(42(40)31-37)49(35-20-12-8-13-21-35,36-22-14-9-15-23-36)44-30-25-34-19-16-24-39(45(34)44)33-17-10-7-11-18-33/h7-32,44,46H,1-6H3
InChIKeyZDXPJIAWQGLIAQ-UHFFFAOYSA-N
XLogP12.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.91
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Related Compounds

9-[diphenyl-(7-phenyl-1H-inden-1-yl)methyl]-9H-fluorene
CID 139937017
2,7-ditert-butyl-9-[diphenyl-(7-propan-2-yl-1H-inden-1-yl)methyl]-9H-fluorene
CID 139937266
2,7-dimethyl-9-[(7-naphthalen-2-yl-1H-inden-1-yl)-diphenylmethyl]-9H-fluorene
CID 139937205
2,7-ditert-butyl-9-[(2-methyl-7-naphthalen-2-yl-1H-inden-1-yl)-diphenylmethyl]-9H-fluorene
CID 139937049
9-[1H-inden-1-yl(diphenyl)methyl]-2,7-dimethyl-9H-fluorene
CID 139937183
2,7-ditert-butyl-9-[(2-methyl-7-naphthalen-1-yl-1H-inden-1-yl)-diphenylmethyl]-9H-fluorene
CID 139937143
2,7-ditert-butyl-9-[cyclopenta-2,4-dien-1-yl(diphenyl)methyl]-9H-fluorene
CID 101338672
2,7-ditert-butyl-9-[(2-methyl-7-propan-2-yl-1H-inden-1-yl)-diphenylmethyl]-9H-fluorene
CID 139936992
2-N,7-N-dimethyl-9-[(2-methyl-7-phenyl-1H-inden-1-yl)-diphenylmethyl]-9H-fluorene-2,7-diamine
CID 139937216
2,6-ditert-butyl-9-(4-naphthalen-1-ylphenyl)-10-phenylanthracene
CID 140869806
2,7-dibenzyl-9-[(4-naphthalen-1-yl-1H-inden-1-yl)-diphenylmethyl]-9H-fluorene
CID 139937279
2,7-dibenzyl-9-[(6-methyl-1H-inden-1-yl)-diphenylmethyl]-9H-fluorene
CID 139937084

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-9-[diphenyl-(7-phenyl-1H-inden-1-yl)methyl]-9H-fluorene?
The IUPAC name of 2,7-ditert-butyl-9-[diphenyl-(7-phenyl-1H-inden-1-yl)methyl]-9H-fluorene (CID 139937068) is 2,7-ditert-butyl-9-[diphenyl-(7-phenyl-1H-inden-1-yl)methyl]-9H-fluorene.
What is the SMILES notation for 2,7-ditert-butyl-9-[diphenyl-(7-phenyl-1H-inden-1-yl)methyl]-9H-fluorene?
The canonical SMILES for 2,7-ditert-butyl-9-[diphenyl-(7-phenyl-1H-inden-1-yl)methyl]-9H-fluorene is CC(C)(C)c1ccc2c(c1)C(C(c1ccccc1)(c1ccccc1)C1C=Cc3cccc(-c4ccccc4)c31)c1cc(C(C)(C)C)ccc1-2.
What is the InChIKey of 2,7-ditert-butyl-9-[diphenyl-(7-phenyl-1H-inden-1-yl)methyl]-9H-fluorene?
The InChIKey is ZDXPJIAWQGLIAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H46/c1-47(2,3)37-26-28-40-41-29-27-38(48(4,5)6)32-43(41)46(42(40)31-37)49(35-20-12-8-13-21-35,36-22-14-9-15-23-36)44-30-25-34-19-16-24-39(45(34)44)33-17-10-7-11-18-33/h7-32,44,46H,1-6H3.
What are the key properties of 2,7-ditert-butyl-9-[diphenyl-(7-phenyl-1H-inden-1-yl)methyl]-9H-fluorene?
2,7-ditert-butyl-9-[diphenyl-(7-phenyl-1H-inden-1-yl)methyl]-9H-fluorene has a molecular weight of 634.91 g/mol, XLogP of 12.86, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-9-[diphenyl-(7-phenyl-1H-inden-1-yl)methyl]-9H-fluorene is sourced from PubChem (CID 139937068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).