2-octyl-2-[9-(2-octylazepin-2-yl)fluoren-9-yl]azepine

C41H52N2 — CID 174534230

IUPAC2-octyl-2-[9-(2-octylazepin-2-yl)fluoren-9-yl]azepine
SMILESCCCCCCCCC1(C2(C3(CCCCCCCC)C=CC=CC=N3)c3ccccc3-c3ccccc32)C=CC=CC=N1
InChIInChI=1S/C41H52N2/c1-3-5-7-9-11-19-29-39(31-21-13-23-33-42-39)41(37-27-17-15-25-35(37)36-26-16-18-28-38(36)41)40(32-22-14-24-34-43-40)30-20-12-10-8-6-4-2/h13-18,21-28,31-34H,3-12,19-20,29-30H2,1-2H3
InChIKeyNLDLWTOBASDBTC-UHFFFAOYSA-N
MW572.88 g/mol
LogP11.33
Rot. Bonds16

About 2-octyl-2-[9-(2-octylazepin-2-yl)fluoren-9-yl]azepine

2-octyl-2-[9-(2-octylazepin-2-yl)fluoren-9-yl]azepine (PubChem CID 174534230) has the molecular formula C41H52N2 and a molecular weight of 572.88 g/mol. Its IUPAC name is 2-octyl-2-[9-(2-octylazepin-2-yl)fluoren-9-yl]azepine.

Molecular Properties

Compound Name2-octyl-2-[9-(2-octylazepin-2-yl)fluoren-9-yl]azepine
PubChem CID174534230
Molecular FormulaC41H52N2
Molecular Weight572.88 g/mol
Exact Mass572.41
IUPAC Name2-octyl-2-[9-(2-octylazepin-2-yl)fluoren-9-yl]azepine
SMILESCCCCCCCCC1(C2(C3(CCCCCCCC)C=CC=CC=N3)c3ccccc3-c3ccccc32)C=CC=CC=N1
InChIInChI=1S/C41H52N2/c1-3-5-7-9-11-19-29-39(31-21-13-23-33-42-39)41(37-27-17-15-25-35(37)36-26-16-18-28-38(36)41)40(32-22-14-24-34-43-40)30-20-12-10-8-6-4-2/h13-18,21-28,31-34H,3-12,19-20,29-30H2,1-2H3
InChIKeyNLDLWTOBASDBTC-UHFFFAOYSA-N
XLogP11.33
TPSA24.72 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.88
LogP ≤ 511.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

9,9-didecylfluorene
CID 5135289
9,9-di(docosyl)fluorene
CID 22568526
CID 162235627
CID 162235627
9,9-dioctylfluorene;2-methylpyrimidine
CID 174872093
9,9-bis(10-nonylsulfanyldecyl)fluorene
CID 102382728
9,9-dioctylfluorene;ethane;fluoren-9-one;methane
CID 158051918
2,7-dimethyl-9,9-dioctylfluorene;9,9-dioctylfluorene
CID 162081308
methyl 3-(9-octylfluoren-9-yl)propanoate
CID 58637208
2-bromo-9,9-dihexylfluorene
CID 18674600
3-bromo-9,9-dioctylfluorene
CID 139567905
2-(2-methylbutan-2-yl)-9,9-dioctylfluorene
CID 143498644
7,7,24,24-tetraoctylnonacyclo[18.14.0.03,18.04,16.06,14.08,13.021,33.023,31.025,30]tetratriaconta-1,3(18),4,6(14),8,10,12,15,19,21,23(31),25,27,29,32-pentadecaene
CID 101489887

Frequently Asked Questions

What is the IUPAC name of 2-octyl-2-[9-(2-octylazepin-2-yl)fluoren-9-yl]azepine?
The IUPAC name of 2-octyl-2-[9-(2-octylazepin-2-yl)fluoren-9-yl]azepine (CID 174534230) is 2-octyl-2-[9-(2-octylazepin-2-yl)fluoren-9-yl]azepine.
What is the SMILES notation for 2-octyl-2-[9-(2-octylazepin-2-yl)fluoren-9-yl]azepine?
The canonical SMILES for 2-octyl-2-[9-(2-octylazepin-2-yl)fluoren-9-yl]azepine is CCCCCCCCC1(C2(C3(CCCCCCCC)C=CC=CC=N3)c3ccccc3-c3ccccc32)C=CC=CC=N1.
What is the InChIKey of 2-octyl-2-[9-(2-octylazepin-2-yl)fluoren-9-yl]azepine?
The InChIKey is NLDLWTOBASDBTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H52N2/c1-3-5-7-9-11-19-29-39(31-21-13-23-33-42-39)41(37-27-17-15-25-35(37)36-26-16-18-28-38(36)41)40(32-22-14-24-34-43-40)30-20-12-10-8-6-4-2/h13-18,21-28,31-34H,3-12,19-20,29-30H2,1-2H3.
What are the key properties of 2-octyl-2-[9-(2-octylazepin-2-yl)fluoren-9-yl]azepine?
2-octyl-2-[9-(2-octylazepin-2-yl)fluoren-9-yl]azepine has a molecular weight of 572.88 g/mol, XLogP of 11.33, 16 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-octyl-2-[9-(2-octylazepin-2-yl)fluoren-9-yl]azepine is sourced from PubChem (CID 174534230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).