3-cyclooctyl-3,8-bis(9H-fluoren-1-yl)diazocane

C40H44N2 — CID 70260078

IUPAC3-cyclooctyl-3,8-bis(9H-fluoren-1-yl)diazocane
SMILESc1ccc2c(c1)Cc1c-2cccc1C1CCCCC(c2cccc3c2Cc2ccccc2-3)(C2CCCCCCC2)NN1
InChIInChI=1S/C40H44N2/c1-2-4-16-30(17-5-3-1)40(38-23-13-21-34-32-19-9-7-15-29(32)27-37(34)38)25-11-10-24-39(41-42-40)35-22-12-20-33-31-18-8-6-14-28(31)26-36(33)35/h6-9,12-15,18-23,30,39,41-42H,1-5,10-11,16-17,24-27H2
InChIKeyMDGHRMBYGNXUET-UHFFFAOYSA-N
MW552.81 g/mol
LogP9.79
Rot. Bonds3

About 3-cyclooctyl-3,8-bis(9H-fluoren-1-yl)diazocane

3-cyclooctyl-3,8-bis(9H-fluoren-1-yl)diazocane (PubChem CID 70260078) has the molecular formula C40H44N2 and a molecular weight of 552.81 g/mol. Its IUPAC name is 3-cyclooctyl-3,8-bis(9H-fluoren-1-yl)diazocane.

Molecular Properties

Compound Name3-cyclooctyl-3,8-bis(9H-fluoren-1-yl)diazocane
PubChem CID70260078
Molecular FormulaC40H44N2
Molecular Weight552.81 g/mol
Exact Mass552.35
IUPAC Name3-cyclooctyl-3,8-bis(9H-fluoren-1-yl)diazocane
SMILESc1ccc2c(c1)Cc1c-2cccc1C1CCCCC(c2cccc3c2Cc2ccccc2-3)(C2CCCCCCC2)NN1
InChIInChI=1S/C40H44N2/c1-2-4-16-30(17-5-3-1)40(38-23-13-21-34-32-19-9-7-15-29(32)27-37(34)38)25-11-10-24-39(41-42-40)35-22-12-20-33-31-18-8-6-14-28(31)26-36(33)35/h6-9,12-15,18-23,30,39,41-42H,1-5,10-11,16-17,24-27H2
InChIKeyMDGHRMBYGNXUET-UHFFFAOYSA-N
XLogP9.79
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.81
LogP ≤ 59.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-cyclooctyl-3,8-bis(9H-fluoren-1-yl)diazocane?
The IUPAC name of 3-cyclooctyl-3,8-bis(9H-fluoren-1-yl)diazocane (CID 70260078) is 3-cyclooctyl-3,8-bis(9H-fluoren-1-yl)diazocane.
What is the SMILES notation for 3-cyclooctyl-3,8-bis(9H-fluoren-1-yl)diazocane?
The canonical SMILES for 3-cyclooctyl-3,8-bis(9H-fluoren-1-yl)diazocane is c1ccc2c(c1)Cc1c-2cccc1C1CCCCC(c2cccc3c2Cc2ccccc2-3)(C2CCCCCCC2)NN1.
What is the InChIKey of 3-cyclooctyl-3,8-bis(9H-fluoren-1-yl)diazocane?
The InChIKey is MDGHRMBYGNXUET-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44N2/c1-2-4-16-30(17-5-3-1)40(38-23-13-21-34-32-19-9-7-15-29(32)27-37(34)38)25-11-10-24-39(41-42-40)35-22-12-20-33-31-18-8-6-14-28(31)26-36(33)35/h6-9,12-15,18-23,30,39,41-42H,1-5,10-11,16-17,24-27H2.
What are the key properties of 3-cyclooctyl-3,8-bis(9H-fluoren-1-yl)diazocane?
3-cyclooctyl-3,8-bis(9H-fluoren-1-yl)diazocane has a molecular weight of 552.81 g/mol, XLogP of 9.79, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclooctyl-3,8-bis(9H-fluoren-1-yl)diazocane is sourced from PubChem (CID 70260078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).