2,7-ditert-butyl-4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluorene

C52H62 — CID 58986909

IUPAC2,7-ditert-butyl-4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluorene
SMILESCC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(-c3ccc(-c4cc(C(C)(C)C)cc5c4-c4ccc(C(C)(C)C)cc4C5(C)C)cc3)c1-2
InChIInChI=1S/C52H62/c1-47(2,3)33-21-23-37-41(27-33)51(13,14)43-29-35(49(7,8)9)25-39(45(37)43)31-17-19-32(20-18-31)40-26-36(50(10,11)12)30-44-46(40)38-24-22-34(48(4,5)6)28-42(38)52(44,15)16/h17-30H,1-16H3
InChIKeyMZCXUXUSUGLAGH-UHFFFAOYSA-N
MW687.07 g/mol
LogP14.82
Rot. Bonds2

About 2,7-ditert-butyl-4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluorene

2,7-ditert-butyl-4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluorene (PubChem CID 58986909) has the molecular formula C52H62 and a molecular weight of 687.07 g/mol. Its IUPAC name is 2,7-ditert-butyl-4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluorene.

Molecular Properties

Compound Name2,7-ditert-butyl-4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluorene
PubChem CID58986909
Molecular FormulaC52H62
Molecular Weight687.07 g/mol
Exact Mass686.49
IUPAC Name2,7-ditert-butyl-4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluorene
SMILESCC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(-c3ccc(-c4cc(C(C)(C)C)cc5c4-c4ccc(C(C)(C)C)cc4C5(C)C)cc3)c1-2
InChIInChI=1S/C52H62/c1-47(2,3)33-21-23-37-41(27-33)51(13,14)43-29-35(49(7,8)9)25-39(45(37)43)31-17-19-32(20-18-31)40-26-36(50(10,11)12)30-44-46(40)38-24-22-34(48(4,5)6)28-42(38)52(44,15)16/h17-30H,1-16H3
InChIKeyMZCXUXUSUGLAGH-UHFFFAOYSA-N
XLogP14.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.07
LogP ≤ 514.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluorene?
The IUPAC name of 2,7-ditert-butyl-4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluorene (CID 58986909) is 2,7-ditert-butyl-4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluorene.
What is the SMILES notation for 2,7-ditert-butyl-4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluorene?
The canonical SMILES for 2,7-ditert-butyl-4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluorene is CC(C)(C)c1ccc2c(c1)C(C)(C)c1cc(C(C)(C)C)cc(-c3ccc(-c4cc(C(C)(C)C)cc5c4-c4ccc(C(C)(C)C)cc4C5(C)C)cc3)c1-2.
What is the InChIKey of 2,7-ditert-butyl-4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluorene?
The InChIKey is MZCXUXUSUGLAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H62/c1-47(2,3)33-21-23-37-41(27-33)51(13,14)43-29-35(49(7,8)9)25-39(45(37)43)31-17-19-32(20-18-31)40-26-36(50(10,11)12)30-44-46(40)38-24-22-34(48(4,5)6)28-42(38)52(44,15)16/h17-30H,1-16H3.
What are the key properties of 2,7-ditert-butyl-4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluorene?
2,7-ditert-butyl-4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluorene has a molecular weight of 687.07 g/mol, XLogP of 14.82, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-4-[4-(2,7-ditert-butyl-9,9-dimethylfluoren-4-yl)phenyl]-9,9-dimethylfluorene is sourced from PubChem (CID 58986909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).