9,9-bis(3-butan-2-yl-5-methylphenyl)-2,7-dimethylfluorene

C37H42 — CID 123187495

IUPAC9,9-bis(3-butan-2-yl-5-methylphenyl)-2,7-dimethylfluorene
SMILESCCC(C)c1cc(C)cc(C2(c3cc(C)cc(C(C)CC)c3)c3cc(C)ccc3-c3ccc(C)cc32)c1
InChIInChI=1S/C37H42/c1-9-27(7)29-15-25(5)17-31(21-29)37(32-18-26(6)16-30(22-32)28(8)10-2)35-19-23(3)11-13-33(35)34-14-12-24(4)20-36(34)37/h11-22,27-28H,9-10H2,1-8H3
InChIKeyCZSAZOUSQUHMJP-UHFFFAOYSA-N
MW486.74 g/mol
LogP10.31
Rot. Bonds6

About 9,9-bis(3-butan-2-yl-5-methylphenyl)-2,7-dimethylfluorene

9,9-bis(3-butan-2-yl-5-methylphenyl)-2,7-dimethylfluorene (PubChem CID 123187495) has the molecular formula C37H42 and a molecular weight of 486.74 g/mol. Its IUPAC name is 9,9-bis(3-butan-2-yl-5-methylphenyl)-2,7-dimethylfluorene.

Molecular Properties

Compound Name9,9-bis(3-butan-2-yl-5-methylphenyl)-2,7-dimethylfluorene
PubChem CID123187495
Molecular FormulaC37H42
Molecular Weight486.74 g/mol
Exact Mass486.33
IUPAC Name9,9-bis(3-butan-2-yl-5-methylphenyl)-2,7-dimethylfluorene
SMILESCCC(C)c1cc(C)cc(C2(c3cc(C)cc(C(C)CC)c3)c3cc(C)ccc3-c3ccc(C)cc32)c1
InChIInChI=1S/C37H42/c1-9-27(7)29-15-25(5)17-31(21-29)37(32-18-26(6)16-30(22-32)28(8)10-2)35-19-23(3)11-13-33(35)34-14-12-24(4)20-36(34)37/h11-22,27-28H,9-10H2,1-8H3
InChIKeyCZSAZOUSQUHMJP-UHFFFAOYSA-N
XLogP10.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.74
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 9,9-bis(3-butan-2-yl-5-methylphenyl)-2,7-dimethylfluorene?
The IUPAC name of 9,9-bis(3-butan-2-yl-5-methylphenyl)-2,7-dimethylfluorene (CID 123187495) is 9,9-bis(3-butan-2-yl-5-methylphenyl)-2,7-dimethylfluorene.
What is the SMILES notation for 9,9-bis(3-butan-2-yl-5-methylphenyl)-2,7-dimethylfluorene?
The canonical SMILES for 9,9-bis(3-butan-2-yl-5-methylphenyl)-2,7-dimethylfluorene is CCC(C)c1cc(C)cc(C2(c3cc(C)cc(C(C)CC)c3)c3cc(C)ccc3-c3ccc(C)cc32)c1.
What is the InChIKey of 9,9-bis(3-butan-2-yl-5-methylphenyl)-2,7-dimethylfluorene?
The InChIKey is CZSAZOUSQUHMJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42/c1-9-27(7)29-15-25(5)17-31(21-29)37(32-18-26(6)16-30(22-32)28(8)10-2)35-19-23(3)11-13-33(35)34-14-12-24(4)20-36(34)37/h11-22,27-28H,9-10H2,1-8H3.
What are the key properties of 9,9-bis(3-butan-2-yl-5-methylphenyl)-2,7-dimethylfluorene?
9,9-bis(3-butan-2-yl-5-methylphenyl)-2,7-dimethylfluorene has a molecular weight of 486.74 g/mol, XLogP of 10.31, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-bis(3-butan-2-yl-5-methylphenyl)-2,7-dimethylfluorene is sourced from PubChem (CID 123187495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).