11-(4-ethylphenyl)-3,8-bis(fluoren-9-ylidenemethyl)-5,6-dihydrobenzo[b][1]benzazepine

C50H37N — CID 22085672

IUPAC11-(4-ethylphenyl)-3,8-bis(fluoren-9-ylidenemethyl)-5,6-dihydrobenzo[b][1]benzazepine
SMILESCCc1ccc(N2c3ccc(C=C4c5ccccc5-c5ccccc54)cc3CCc3cc(C=C4c5ccccc5-c5ccccc54)ccc32)cc1
InChIInChI=1S/C50H37N/c1-2-33-19-25-38(26-20-33)51-49-27-21-34(31-47-43-15-7-3-11-39(43)40-12-4-8-16-44(40)47)29-36(49)23-24-37-30-35(22-28-50(37)51)32-48-45-17-9-5-13-41(45)42-14-6-10-18-46(42)48/h3-22,25-32H,2,23-24H2,1H3
InChIKeyDBBHELUDXXLCMF-UHFFFAOYSA-N
MW651.85 g/mol
LogP12.96
Rot. Bonds4

About 11-(4-ethylphenyl)-3,8-bis(fluoren-9-ylidenemethyl)-5,6-dihydrobenzo[b][1]benzazepine

11-(4-ethylphenyl)-3,8-bis(fluoren-9-ylidenemethyl)-5,6-dihydrobenzo[b][1]benzazepine (PubChem CID 22085672) has the molecular formula C50H37N and a molecular weight of 651.85 g/mol. Its IUPAC name is 11-(4-ethylphenyl)-3,8-bis(fluoren-9-ylidenemethyl)-5,6-dihydrobenzo[b][1]benzazepine.

Molecular Properties

Compound Name11-(4-ethylphenyl)-3,8-bis(fluoren-9-ylidenemethyl)-5,6-dihydrobenzo[b][1]benzazepine
PubChem CID22085672
Molecular FormulaC50H37N
Molecular Weight651.85 g/mol
Exact Mass651.29
IUPAC Name11-(4-ethylphenyl)-3,8-bis(fluoren-9-ylidenemethyl)-5,6-dihydrobenzo[b][1]benzazepine
SMILESCCc1ccc(N2c3ccc(C=C4c5ccccc5-c5ccccc54)cc3CCc3cc(C=C4c5ccccc5-c5ccccc54)ccc32)cc1
InChIInChI=1S/C50H37N/c1-2-33-19-25-38(26-20-33)51-49-27-21-34(31-47-43-15-7-3-11-39(43)40-12-4-8-16-44(40)47)29-36(49)23-24-37-30-35(22-28-50(37)51)32-48-45-17-9-5-13-41(45)42-14-6-10-18-46(42)48/h3-22,25-32H,2,23-24H2,1H3
InChIKeyDBBHELUDXXLCMF-UHFFFAOYSA-N
XLogP12.96
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.85
LogP ≤ 512.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 11-(4-ethylphenyl)-3,8-bis(fluoren-9-ylidenemethyl)-5,6-dihydrobenzo[b][1]benzazepine?
The IUPAC name of 11-(4-ethylphenyl)-3,8-bis(fluoren-9-ylidenemethyl)-5,6-dihydrobenzo[b][1]benzazepine (CID 22085672) is 11-(4-ethylphenyl)-3,8-bis(fluoren-9-ylidenemethyl)-5,6-dihydrobenzo[b][1]benzazepine.
What is the SMILES notation for 11-(4-ethylphenyl)-3,8-bis(fluoren-9-ylidenemethyl)-5,6-dihydrobenzo[b][1]benzazepine?
The canonical SMILES for 11-(4-ethylphenyl)-3,8-bis(fluoren-9-ylidenemethyl)-5,6-dihydrobenzo[b][1]benzazepine is CCc1ccc(N2c3ccc(C=C4c5ccccc5-c5ccccc54)cc3CCc3cc(C=C4c5ccccc5-c5ccccc54)ccc32)cc1.
What is the InChIKey of 11-(4-ethylphenyl)-3,8-bis(fluoren-9-ylidenemethyl)-5,6-dihydrobenzo[b][1]benzazepine?
The InChIKey is DBBHELUDXXLCMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H37N/c1-2-33-19-25-38(26-20-33)51-49-27-21-34(31-47-43-15-7-3-11-39(43)40-12-4-8-16-44(40)47)29-36(49)23-24-37-30-35(22-28-50(37)51)32-48-45-17-9-5-13-41(45)42-14-6-10-18-46(42)48/h3-22,25-32H,2,23-24H2,1H3.
What are the key properties of 11-(4-ethylphenyl)-3,8-bis(fluoren-9-ylidenemethyl)-5,6-dihydrobenzo[b][1]benzazepine?
11-(4-ethylphenyl)-3,8-bis(fluoren-9-ylidenemethyl)-5,6-dihydrobenzo[b][1]benzazepine has a molecular weight of 651.85 g/mol, XLogP of 12.96, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 11-(4-ethylphenyl)-3,8-bis(fluoren-9-ylidenemethyl)-5,6-dihydrobenzo[b][1]benzazepine is sourced from PubChem (CID 22085672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).