11-[7'-[2-(7-benzo[b][1]benzazepin-11-yl-9,9-dimethylfluoren-2-yl)ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]benzo[b][1]benzazepine

About 11-[7'-[2-(7-benzo[b][1]benzazepin-11-yl-9,9-dimethylfluoren-2-yl)ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]benzo[b][1]benzazepine

11-[7'-[2-(7-benzo[b][1]benzazepin-11-yl-9,9-dimethylfluoren-2-yl)ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]benzo[b][1]benzazepine (PubChem CID 91041022) has the molecular formula C62H48N2 and a molecular weight of 821.08 g/mol. Its IUPAC name is 11-[7'-[2-(7-benzo[b][1]benzazepin-11-yl-9,9-dimethylfluoren-2-yl)ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]benzo[b][1]benzazepine.

Molecular Properties

Compound Name	11-[7'-[2-(7-benzo[b][1]benzazepin-11-yl-9,9-dimethylfluoren-2-yl)ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]benzo[b][1]benzazepine
PubChem CID	91041022
Molecular Formula	C62H48N2
Molecular Weight	821.08 g/mol
Exact Mass	820.38
IUPAC Name	11-[7'-[2-(7-benzo[b][1]benzazepin-11-yl-9,9-dimethylfluoren-2-yl)ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]benzo[b][1]benzazepine
SMILES	CC1(C)c2cc(C=Cc3ccc4c(c3)C3(CCCC3)c3cc(N5c6ccccc6C=Cc6ccccc65)ccc3-4)ccc2-c2ccc(N3c4ccccc4C=Cc4ccccc43)cc21
InChI	InChI=1S/C62H48N2/c1-61(2)53-37-41(23-31-49(53)50-33-29-47(39-54(50)61)63-57-17-7-3-13-43(57)25-26-44-14-4-8-18-58(44)63)21-22-42-24-32-51-52-34-30-48(40-56(52)62(55(51)38-42)35-11-12-36-62)64-59-19-9-5-15-45(59)27-28-46-16-6-10-20-60(46)64/h3-10,13-34,37-40H,11-12,35-36H2,1-2H3
InChIKey	WBMKJXGUTUCXRF-UHFFFAOYSA-N
XLogP	16.91
TPSA	6.48 Å²
H-Bond Donors
H-Bond Acceptors	2
Rotatable Bonds	4
Heavy Atoms	64
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.08
LogP ≤ 5	16.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 11-[7'-[2-(7-benzo[b][1]benzazepin-11-yl-9,9-dimethylfluoren-2-yl)ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]benzo[b][1]benzazepine?

The IUPAC name of 11-[7'-[2-(7-benzo[b][1]benzazepin-11-yl-9,9-dimethylfluoren-2-yl)ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]benzo[b][1]benzazepine (CID 91041022) is 11-[7'-[2-(7-benzo[b][1]benzazepin-11-yl-9,9-dimethylfluoren-2-yl)ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]benzo[b][1]benzazepine.

What is the SMILES notation for 11-[7'-[2-(7-benzo[b][1]benzazepin-11-yl-9,9-dimethylfluoren-2-yl)ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]benzo[b][1]benzazepine?

The canonical SMILES for 11-[7'-[2-(7-benzo[b][1]benzazepin-11-yl-9,9-dimethylfluoren-2-yl)ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]benzo[b][1]benzazepine is CC1(C)c2cc(C=Cc3ccc4c(c3)C3(CCCC3)c3cc(N5c6ccccc6C=Cc6ccccc65)ccc3-4)ccc2-c2ccc(N3c4ccccc4C=Cc4ccccc43)cc21.

What is the InChIKey of 11-[7'-[2-(7-benzo[b][1]benzazepin-11-yl-9,9-dimethylfluoren-2-yl)ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]benzo[b][1]benzazepine?

The InChIKey is WBMKJXGUTUCXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H48N2/c1-61(2)53-37-41(23-31-49(53)50-33-29-47(39-54(50)61)63-57-17-7-3-13-43(57)25-26-44-14-4-8-18-58(44)63)21-22-42-24-32-51-52-34-30-48(40-56(52)62(55(51)38-42)35-11-12-36-62)64-59-19-9-5-15-45(59)27-28-46-16-6-10-20-60(46)64/h3-10,13-34,37-40H,11-12,35-36H2,1-2H3.

What are the key properties of 11-[7'-[2-(7-benzo[b][1]benzazepin-11-yl-9,9-dimethylfluoren-2-yl)ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]benzo[b][1]benzazepine?

11-[7'-[2-(7-benzo[b][1]benzazepin-11-yl-9,9-dimethylfluoren-2-yl)ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]benzo[b][1]benzazepine has a molecular weight of 821.08 g/mol, XLogP of 16.91, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[7'-[2-(7-benzo[b][1]benzazepin-11-yl-9,9-dimethylfluoren-2-yl)ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]benzo[b][1]benzazepine is sourced from PubChem (CID 91041022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).