2-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylfluorene

C51H42 — CID 23534178

IUPAC2-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylfluorene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3)cc21
InChIInChI=1S/C51H42/c1-49(2)43-16-10-7-13-37(43)40-22-19-31(28-46(40)49)34-25-35(32-20-23-41-38-14-8-11-17-44(38)50(3,4)47(41)29-32)27-36(26-34)33-21-24-42-39-15-9-12-18-45(39)51(5,6)48(42)30-33/h7-30H,1-6H3
InChIKeyMSHXNWVQKXHWIN-UHFFFAOYSA-N
MW654.90 g/mol
LogP13.61
Rot. Bonds3

About 2-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylfluorene

2-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylfluorene (PubChem CID 23534178) has the molecular formula C51H42 and a molecular weight of 654.90 g/mol. Its IUPAC name is 2-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylfluorene.

Molecular Properties

Compound Name2-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylfluorene
PubChem CID23534178
Molecular FormulaC51H42
Molecular Weight654.90 g/mol
Exact Mass654.33
IUPAC Name2-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylfluorene
SMILESCC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3)cc21
InChIInChI=1S/C51H42/c1-49(2)43-16-10-7-13-37(43)40-22-19-31(28-46(40)49)34-25-35(32-20-23-41-38-14-8-11-17-44(38)50(3,4)47(41)29-32)27-36(26-34)33-21-24-42-39-15-9-12-18-45(39)51(5,6)48(42)30-33/h7-30H,1-6H3
InChIKeyMSHXNWVQKXHWIN-UHFFFAOYSA-N
XLogP13.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.90
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylfluorene?
The IUPAC name of 2-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylfluorene (CID 23534178) is 2-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylfluorene.
What is the SMILES notation for 2-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylfluorene?
The canonical SMILES for 2-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylfluorene is CC1(C)c2ccccc2-c2ccc(-c3cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)cc(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c3)cc21.
What is the InChIKey of 2-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylfluorene?
The InChIKey is MSHXNWVQKXHWIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H42/c1-49(2)43-16-10-7-13-37(43)40-22-19-31(28-46(40)49)34-25-35(32-20-23-41-38-14-8-11-17-44(38)50(3,4)47(41)29-32)27-36(26-34)33-21-24-42-39-15-9-12-18-45(39)51(5,6)48(42)30-33/h7-30H,1-6H3.
What are the key properties of 2-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylfluorene?
2-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylfluorene has a molecular weight of 654.90 g/mol, XLogP of 13.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-bis(9,9-dimethylfluoren-2-yl)phenyl]-9,9-dimethylfluorene is sourced from PubChem (CID 23534178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).