1-[4-(9-benzylfluoren-9-yl)but-2-ynyl]azepane

C30H31N — CID 656736

IUPAC1-[4-(9-benzylfluoren-9-yl)but-2-ynyl]azepane
SMILESC(#CCC1(Cc2ccccc2)c2ccccc2-c2ccccc21)CN1CCCCCC1
InChIInChI=1S/C30H31N/c1-2-12-22-31(21-11-1)23-13-10-20-30(24-25-14-4-3-5-15-25)28-18-8-6-16-26(28)27-17-7-9-19-29(27)30/h3-9,14-19H,1-2,11-12,20-24H2
InChIKeyZKLIBSYZMKSRJE-UHFFFAOYSA-N
MW405.59 g/mol
LogP6.47
Rot. Bonds4

About 1-[4-(9-benzylfluoren-9-yl)but-2-ynyl]azepane

1-[4-(9-benzylfluoren-9-yl)but-2-ynyl]azepane (PubChem CID 656736) has the molecular formula C30H31N and a molecular weight of 405.59 g/mol. Its IUPAC name is 1-[4-(9-benzylfluoren-9-yl)but-2-ynyl]azepane.

Molecular Properties

Compound Name1-[4-(9-benzylfluoren-9-yl)but-2-ynyl]azepane
PubChem CID656736
Molecular FormulaC30H31N
Molecular Weight405.59 g/mol
Exact Mass405.25
IUPAC Name1-[4-(9-benzylfluoren-9-yl)but-2-ynyl]azepane
SMILESC(#CCC1(Cc2ccccc2)c2ccccc2-c2ccccc21)CN1CCCCCC1
InChIInChI=1S/C30H31N/c1-2-12-22-31(21-11-1)23-13-10-20-30(24-25-14-4-3-5-15-25)28-18-8-6-16-26(28)27-17-7-9-19-29(27)30/h3-9,14-19H,1-2,11-12,20-24H2
InChIKeyZKLIBSYZMKSRJE-UHFFFAOYSA-N
XLogP6.47
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.59
LogP ≤ 56.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(9-benzylfluoren-9-yl)but-2-ynyl]azepane?
The IUPAC name of 1-[4-(9-benzylfluoren-9-yl)but-2-ynyl]azepane (CID 656736) is 1-[4-(9-benzylfluoren-9-yl)but-2-ynyl]azepane.
What is the SMILES notation for 1-[4-(9-benzylfluoren-9-yl)but-2-ynyl]azepane?
The canonical SMILES for 1-[4-(9-benzylfluoren-9-yl)but-2-ynyl]azepane is C(#CCC1(Cc2ccccc2)c2ccccc2-c2ccccc21)CN1CCCCCC1.
What is the InChIKey of 1-[4-(9-benzylfluoren-9-yl)but-2-ynyl]azepane?
The InChIKey is ZKLIBSYZMKSRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N/c1-2-12-22-31(21-11-1)23-13-10-20-30(24-25-14-4-3-5-15-25)28-18-8-6-16-26(28)27-17-7-9-19-29(27)30/h3-9,14-19H,1-2,11-12,20-24H2.
What are the key properties of 1-[4-(9-benzylfluoren-9-yl)but-2-ynyl]azepane?
1-[4-(9-benzylfluoren-9-yl)but-2-ynyl]azepane has a molecular weight of 405.59 g/mol, XLogP of 6.47, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(9-benzylfluoren-9-yl)but-2-ynyl]azepane is sourced from PubChem (CID 656736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).