6-tert-butylbenzo[b][1,4]benzoxazepine;9-tert-butyl-9H-fluorene

C34H35NO — CID 158099980

IUPAC6-tert-butylbenzo[b][1,4]benzoxazepine;9-tert-butyl-9H-fluorene
SMILESCC(C)(C)C1=Nc2ccccc2Oc2ccccc21.CC(C)(C)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C17H17NO.C17H18/c1-17(2,3)16-12-8-4-6-10-14(12)19-15-11-7-5-9-13(15)18-16;1-17(2,3)16-14-10-6-4-8-12(14)13-9-5-7-11-15(13)16/h4-11H,1-3H3;4-11,16H,1-3H3
InChIKeyFPDCZSBZHLFXNU-UHFFFAOYSA-N
MW473.66 g/mol
LogP9.80
Rot. Bonds

About 6-tert-butylbenzo[b][1,4]benzoxazepine;9-tert-butyl-9H-fluorene

6-tert-butylbenzo[b][1,4]benzoxazepine;9-tert-butyl-9H-fluorene (PubChem CID 158099980) has the molecular formula C34H35NO and a molecular weight of 473.66 g/mol. Its IUPAC name is 6-tert-butylbenzo[b][1,4]benzoxazepine;9-tert-butyl-9H-fluorene.

Molecular Properties

Compound Name6-tert-butylbenzo[b][1,4]benzoxazepine;9-tert-butyl-9H-fluorene
PubChem CID158099980
Molecular FormulaC34H35NO
Molecular Weight473.66 g/mol
Exact Mass473.27
IUPAC Name6-tert-butylbenzo[b][1,4]benzoxazepine;9-tert-butyl-9H-fluorene
SMILESCC(C)(C)C1=Nc2ccccc2Oc2ccccc21.CC(C)(C)C1c2ccccc2-c2ccccc21
InChIInChI=1S/C17H17NO.C17H18/c1-17(2,3)16-12-8-4-6-10-14(12)19-15-11-7-5-9-13(15)18-16;1-17(2,3)16-14-10-6-4-8-12(14)13-9-5-7-11-15(13)16/h4-11H,1-3H3;4-11,16H,1-3H3
InChIKeyFPDCZSBZHLFXNU-UHFFFAOYSA-N
XLogP9.80
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.66
LogP ≤ 59.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butylbenzo[b][1,4]benzoxazepine;9-tert-butyl-9H-fluorene?
The IUPAC name of 6-tert-butylbenzo[b][1,4]benzoxazepine;9-tert-butyl-9H-fluorene (CID 158099980) is 6-tert-butylbenzo[b][1,4]benzoxazepine;9-tert-butyl-9H-fluorene.
What is the SMILES notation for 6-tert-butylbenzo[b][1,4]benzoxazepine;9-tert-butyl-9H-fluorene?
The canonical SMILES for 6-tert-butylbenzo[b][1,4]benzoxazepine;9-tert-butyl-9H-fluorene is CC(C)(C)C1=Nc2ccccc2Oc2ccccc21.CC(C)(C)C1c2ccccc2-c2ccccc21.
What is the InChIKey of 6-tert-butylbenzo[b][1,4]benzoxazepine;9-tert-butyl-9H-fluorene?
The InChIKey is FPDCZSBZHLFXNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO.C17H18/c1-17(2,3)16-12-8-4-6-10-14(12)19-15-11-7-5-9-13(15)18-16;1-17(2,3)16-14-10-6-4-8-12(14)13-9-5-7-11-15(13)16/h4-11H,1-3H3;4-11,16H,1-3H3.
What are the key properties of 6-tert-butylbenzo[b][1,4]benzoxazepine;9-tert-butyl-9H-fluorene?
6-tert-butylbenzo[b][1,4]benzoxazepine;9-tert-butyl-9H-fluorene has a molecular weight of 473.66 g/mol, XLogP of 9.80, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butylbenzo[b][1,4]benzoxazepine;9-tert-butyl-9H-fluorene is sourced from PubChem (CID 158099980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).