11-[7-[2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine

C51H40N2 — CID 90788530

IUPAC11-[7-[2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine
SMILESCC1(C)c2cc(C=Cc3ccc(N4c5ccccc5CCc5ccccc54)cc3)ccc2-c2ccc(N3c4ccccc4C=Cc4ccccc43)cc21
InChIInChI=1S/C51H40N2/c1-51(2)45-33-36(20-19-35-21-28-41(29-22-35)52-47-15-7-3-11-37(47)24-25-38-12-4-8-16-48(38)52)23-31-43(45)44-32-30-42(34-46(44)51)53-49-17-9-5-13-39(49)26-27-40-14-6-10-18-50(40)53/h3-23,26-34H,24-25H2,1-2H3
InChIKeyQSWWHVDWNFHHHW-UHFFFAOYSA-N
MW680.90 g/mol
LogP13.69
Rot. Bonds4

About 11-[7-[2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine

11-[7-[2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine (PubChem CID 90788530) has the molecular formula C51H40N2 and a molecular weight of 680.90 g/mol. Its IUPAC name is 11-[7-[2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine.

Molecular Properties

Compound Name11-[7-[2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine
PubChem CID90788530
Molecular FormulaC51H40N2
Molecular Weight680.90 g/mol
Exact Mass680.32
IUPAC Name11-[7-[2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine
SMILESCC1(C)c2cc(C=Cc3ccc(N4c5ccccc5CCc5ccccc54)cc3)ccc2-c2ccc(N3c4ccccc4C=Cc4ccccc43)cc21
InChIInChI=1S/C51H40N2/c1-51(2)45-33-36(20-19-35-21-28-41(29-22-35)52-47-15-7-3-11-37(47)24-25-38-12-4-8-16-48(38)52)23-31-43(45)44-32-30-42(34-46(44)51)53-49-17-9-5-13-39(49)26-27-40-14-6-10-18-50(40)53/h3-23,26-34H,24-25H2,1-2H3
InChIKeyQSWWHVDWNFHHHW-UHFFFAOYSA-N
XLogP13.69
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.90
LogP ≤ 513.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11-[7-[2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine with MolForge

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Related Compounds

11-[7-[(E)-2-[5-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine
CID 143984325
10-[7-[(E)-2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]phenothiazine
CID 89071852
10-[4-[4-[(E)-2-[7-(9H-acridin-10-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]phenyl]-9H-acridine
CID 89070887
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'-[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-[4-[2-[7-(9H-acridin-10-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-9,9-dimethylacridine
CID 91237807
11-[7-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]triphenylen-2-yl]benzo[b][1]benzazepine
CID 90906407
10-[7-[2-[4-(4-benzo[b][1]benzazepin-11-ylnaphthalen-1-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-5,5-dimethylphenothiazine
CID 91615182
11-[7-[(E)-2-[4-[4-(9,9-dimethylacridin-10-yl)-2-methylphenyl]-3-ethylphenyl]ethenyl]-9,9-dimethylfluoren-2-yl]-5,6-dihydrobenzo[b][1]benzazepine
CID 89071496
5-[4-[(E)-2-[7-(9H-acridin-10-yl)-9,9-dimethylfluoren-2-yl]ethenyl]phenyl]-10-phenyl-1,2-dihydrophenazine
CID 89071084
11-[7'-[(E)-2-[9,9-dimethyl-7-(5,6,7,8-tetrahydrobenzo[b][1]benzazepin-11-yl)fluoren-2-yl]ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]-5,6-dihydrobenzo[b][1]benzazepine
CID 89070738
1-[4-[7-[2-[7-(2,2-dimethyl-3,4-dihydroquinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]-9,9-dimethylfluoren-2-yl]phenyl]-2,2-dimethyl-3,4-dihydroquinoline
CID 91445519

Frequently Asked Questions

What is the IUPAC name of 11-[7-[2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine?
The IUPAC name of 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) is 11-[7-[2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine.
What is the SMILES notation for 11-[7-[2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine?
The canonical SMILES for 11-[7-[2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine is CC1(C)c2cc(C=Cc3ccc(N4c5ccccc5CCc5ccccc54)cc3)ccc2-c2ccc(N3c4ccccc4C=Cc4ccccc43)cc21.
What is the InChIKey of 11-[7-[2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine?
The InChIKey is QSWWHVDWNFHHHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H40N2/c1-51(2)45-33-36(20-19-35-21-28-41(29-22-35)52-47-15-7-3-11-37(47)24-25-38-12-4-8-16-48(38)52)23-31-43(45)44-32-30-42(34-46(44)51)53-49-17-9-5-13-39(49)26-27-40-14-6-10-18-50(40)53/h3-23,26-34H,24-25H2,1-2H3.
What are the key properties of 11-[7-[2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine?
11-[7-[2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine has a molecular weight of 680.90 g/mol, XLogP of 13.69, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[7-[2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine is sourced from PubChem (CID 90788530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).