11-[6-[(E)-2-[7'-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)-9,9'-spirobi[fluorene]-2'-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine

C65H44N2 — CID 89070967

IUPAC11-[6-[(E)-2-[7'-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)-9,9'-spirobi[fluorene]-2'-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine
SMILESC1=CC2=C(CC1)N(c1ccc3c(c1)C1(c4ccccc4-c4ccccc41)c1cc(/C=C/c4ccc5cc(N6c7ccccc7C=Cc7ccccc76)ccc5c4)ccc1-3)c1ccccc1C=C2
InChIInChI=1S/C65H44N2/c1-9-21-61-45(13-1)30-31-46-14-2-10-22-62(46)66(61)51-35-34-49-39-43(27-29-50(49)41-51)25-26-44-28-37-55-56-38-36-52(67-63-23-11-3-15-47(63)32-33-48-16-4-12-24-64(48)67)42-60(56)65(59(55)40-44)57-19-7-5-17-53(57)54-18-6-8-20-58(54)65/h1-11,13-23,25-42H,12,24H2/b26-25+
InChIKeyAPAOWZGQGOPKSQ-OCEACIFDSA-N
MW853.08 g/mol
LogP17.08
Rot. Bonds4

About 11-[6-[(E)-2-[7'-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)-9,9'-spirobi[fluorene]-2'-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine

11-[6-[(E)-2-[7'-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)-9,9'-spirobi[fluorene]-2'-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine (PubChem CID 89070967) has the molecular formula C65H44N2 and a molecular weight of 853.08 g/mol. Its IUPAC name is 11-[6-[(E)-2-[7'-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)-9,9'-spirobi[fluorene]-2'-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine.

Molecular Properties

Compound Name11-[6-[(E)-2-[7'-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)-9,9'-spirobi[fluorene]-2'-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine
PubChem CID89070967
Molecular FormulaC65H44N2
Molecular Weight853.08 g/mol
Exact Mass852.35
IUPAC Name11-[6-[(E)-2-[7'-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)-9,9'-spirobi[fluorene]-2'-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine
SMILESC1=CC2=C(CC1)N(c1ccc3c(c1)C1(c4ccccc4-c4ccccc41)c1cc(/C=C/c4ccc5cc(N6c7ccccc7C=Cc7ccccc76)ccc5c4)ccc1-3)c1ccccc1C=C2
InChIInChI=1S/C65H44N2/c1-9-21-61-45(13-1)30-31-46-14-2-10-22-62(46)66(61)51-35-34-49-39-43(27-29-50(49)41-51)25-26-44-28-37-55-56-38-36-52(67-63-23-11-3-15-47(63)32-33-48-16-4-12-24-64(48)67)42-60(56)65(59(55)40-44)57-19-7-5-17-53(57)54-18-6-8-20-58(54)65/h1-11,13-23,25-42H,12,24H2/b26-25+
InChIKeyAPAOWZGQGOPKSQ-OCEACIFDSA-N
XLogP17.08
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500853.08
LogP ≤ 517.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11-[6-[(E)-2-[7'-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)-9,9'-spirobi[fluorene]-2'-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine with MolForge

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Related Compounds

11-[6-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)spiro[9H-benzo[a]azulene-10,9'-fluorene]-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine
CID 91233146
11-[6-[(E)-2-[9,9-dimethyl-7-(10-phenylphenazin-5-yl)fluoren-2-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine
CID 89071177
11-[7'-[(E)-2-[9,9-dimethyl-7-(3,4,7,8-tetrahydro-2H-quinolin-1-yl)fluoren-2-yl]ethenyl]spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]-9,10-dihydrobenzo[b][1]benzazepine
CID 89071992
11-[9,9-dimethyl-7-[(E)-2-[7'-(3,4,7,8-tetrahydro-2H-quinolin-1-yl)spiro[1,3-dihydroindene-2,9'-fluorene]-2'-yl]ethenyl]fluoren-2-yl]-9,10-dihydrobenzo[b][1]benzazepine
CID 89071716
10-[7'-[(E)-2-[7-(9H-acridin-10-yl)-9,9-dimethylfluoren-2-yl]ethenyl]spiro[3,4-dihydrofluorene-9,9'-fluorene]-2'-yl]-9H-acridine
CID 89070861
11-[7-[2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine
CID 90788530
11-[9,10-ditert-butyl-6-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)anthracen-2-yl]benzo[b][1]benzazepine
CID 89090747
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
10-[7-[2-[4-(9,9-dimethylacridin-10-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-1,2-dihydrophenothiazine
CID 90875628
10-[4-[4-[(E)-2-[7-(9,9-dimethyl-3,4-dihydroacridin-10-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]naphthalen-1-yl]-9,9-dimethylacridine
CID 89070905
5-[4-[(E)-2-[7-(9H-acridin-10-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-10-phenyl-1,2-dihydrophenazine
CID 89071084
10-[7'-[(E)-2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]-5'-methyl-9,9'-spirobi[fluorene]-2'-yl]-4,9-dihydro-3H-acridine
CID 89070944

Frequently Asked Questions

What is the IUPAC name of 11-[6-[(E)-2-[7'-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)-9,9'-spirobi[fluorene]-2'-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine?
The IUPAC name of 11-[6-[(E)-2-[7'-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)-9,9'-spirobi[fluorene]-2'-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine (CID 89070967) is 11-[6-[(E)-2-[7'-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)-9,9'-spirobi[fluorene]-2'-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine.
What is the SMILES notation for 11-[6-[(E)-2-[7'-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)-9,9'-spirobi[fluorene]-2'-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine?
The canonical SMILES for 11-[6-[(E)-2-[7'-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)-9,9'-spirobi[fluorene]-2'-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine is C1=CC2=C(CC1)N(c1ccc3c(c1)C1(c4ccccc4-c4ccccc41)c1cc(/C=C/c4ccc5cc(N6c7ccccc7C=Cc7ccccc76)ccc5c4)ccc1-3)c1ccccc1C=C2.
What is the InChIKey of 11-[6-[(E)-2-[7'-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)-9,9'-spirobi[fluorene]-2'-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine?
The InChIKey is APAOWZGQGOPKSQ-OCEACIFDSA-N. The full InChI is InChI=1S/C65H44N2/c1-9-21-61-45(13-1)30-31-46-14-2-10-22-62(46)66(61)51-35-34-49-39-43(27-29-50(49)41-51)25-26-44-28-37-55-56-38-36-52(67-63-23-11-3-15-47(63)32-33-48-16-4-12-24-64(48)67)42-60(56)65(59(55)40-44)57-19-7-5-17-53(57)54-18-6-8-20-58(54)65/h1-11,13-23,25-42H,12,24H2/b26-25+.
What are the key properties of 11-[6-[(E)-2-[7'-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)-9,9'-spirobi[fluorene]-2'-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine?
11-[6-[(E)-2-[7'-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)-9,9'-spirobi[fluorene]-2'-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine has a molecular weight of 853.08 g/mol, XLogP of 17.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[6-[(E)-2-[7'-(9,10-dihydrobenzo[b][1]benzazepin-11-yl)-9,9'-spirobi[fluorene]-2'-yl]ethenyl]naphthalen-2-yl]benzo[b][1]benzazepine is sourced from PubChem (CID 89070967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).