9-ethyl-9-[[2-[(9-ethylfluoren-9-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]fluorene

C39H40 — CID 123442423

IUPAC9-ethyl-9-[[2-[(9-ethylfluoren-9-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]fluorene
SMILESCCC1(CC2(CC3(CC)c4ccccc4-c4ccccc43)CC3CCC2C3)c2ccccc2-c2ccccc21
InChIInChI=1S/C39H40/c1-3-38(33-17-9-5-13-29(33)30-14-6-10-18-34(30)38)25-37(24-27-21-22-28(37)23-27)26-39(4-2)35-19-11-7-15-31(35)32-16-8-12-20-36(32)39/h5-20,27-28H,3-4,21-26H2,1-2H3
InChIKeyBWCMIIMCJGGDSP-UHFFFAOYSA-N
MW508.75 g/mol
LogP10.33
Rot. Bonds6

About 9-ethyl-9-[[2-[(9-ethylfluoren-9-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]fluorene

9-ethyl-9-[[2-[(9-ethylfluoren-9-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]fluorene (PubChem CID 123442423) has the molecular formula C39H40 and a molecular weight of 508.75 g/mol. Its IUPAC name is 9-ethyl-9-[[2-[(9-ethylfluoren-9-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]fluorene.

Molecular Properties

Compound Name9-ethyl-9-[[2-[(9-ethylfluoren-9-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]fluorene
PubChem CID123442423
Molecular FormulaC39H40
Molecular Weight508.75 g/mol
Exact Mass508.31
IUPAC Name9-ethyl-9-[[2-[(9-ethylfluoren-9-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]fluorene
SMILESCCC1(CC2(CC3(CC)c4ccccc4-c4ccccc43)CC3CCC2C3)c2ccccc2-c2ccccc21
InChIInChI=1S/C39H40/c1-3-38(33-17-9-5-13-29(33)30-14-6-10-18-34(30)38)25-37(24-27-21-22-28(37)23-27)26-39(4-2)35-19-11-7-15-31(35)32-16-8-12-20-36(32)39/h5-20,27-28H,3-4,21-26H2,1-2H3
InChIKeyBWCMIIMCJGGDSP-UHFFFAOYSA-N
XLogP10.33
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.75
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of 9-ethyl-9-[[2-[(9-ethylfluoren-9-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]fluorene?
The IUPAC name of 9-ethyl-9-[[2-[(9-ethylfluoren-9-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]fluorene (CID 123442423) is 9-ethyl-9-[[2-[(9-ethylfluoren-9-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]fluorene.
What is the SMILES notation for 9-ethyl-9-[[2-[(9-ethylfluoren-9-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]fluorene?
The canonical SMILES for 9-ethyl-9-[[2-[(9-ethylfluoren-9-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]fluorene is CCC1(CC2(CC3(CC)c4ccccc4-c4ccccc43)CC3CCC2C3)c2ccccc2-c2ccccc21.
What is the InChIKey of 9-ethyl-9-[[2-[(9-ethylfluoren-9-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]fluorene?
The InChIKey is BWCMIIMCJGGDSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H40/c1-3-38(33-17-9-5-13-29(33)30-14-6-10-18-34(30)38)25-37(24-27-21-22-28(37)23-27)26-39(4-2)35-19-11-7-15-31(35)32-16-8-12-20-36(32)39/h5-20,27-28H,3-4,21-26H2,1-2H3.
What are the key properties of 9-ethyl-9-[[2-[(9-ethylfluoren-9-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]fluorene?
9-ethyl-9-[[2-[(9-ethylfluoren-9-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]fluorene has a molecular weight of 508.75 g/mol, XLogP of 10.33, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 9-ethyl-9-[[2-[(9-ethylfluoren-9-yl)methyl]-2-bicyclo[2.2.1]heptanyl]methyl]fluorene is sourced from PubChem (CID 123442423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).