11-[6-[4-[(E)-2-[4-(5-benzo[b][1]benzazepin-11-yl-2-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylcyclopentyl)phenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]benzo[b][1]benzazepine;ethane

C72H62N2 — CID 143984433

IUPAC11-[6-[4-[(E)-2-[4-(5-benzo[b][1]benzazepin-11-yl-2-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylcyclopentyl)phenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]benzo[b][1]benzazepine;ethane
SMILESCC.CC1=C(c2ccc(/C=C/c3ccc(-c4ccc5cc(N6c7ccccc7C=Cc7ccccc76)ccc5c4)c4ccccc34)cc2C2(C)CCCC2)C=CC(N2c3ccccc3C=Cc3ccccc32)=CC1
InChIInChI=1S/C70H56N2.C2H6/c1-48-25-37-58(71-66-21-9-3-15-51(66)29-30-52-16-4-10-22-67(52)71)39-42-60(48)64-40-27-49(45-65(64)70(2)43-13-14-44-70)26-28-50-36-41-62(63-20-8-7-19-61(50)63)57-34-33-56-47-59(38-35-55(56)46-57)72-68-23-11-5-17-53(68)31-32-54-18-6-12-24-69(54)72;1-2/h3-12,15-24,26-42,45-47H,13-14,25,43-44H2,1-2H3;1-2H3/b28-26+;
InChIKeyKYGRDTAGOXVXGW-GEHDOLFLSA-N
MW955.30 g/mol
LogP20.58
Rot. Bonds7

About 11-[6-[4-[(E)-2-[4-(5-benzo[b][1]benzazepin-11-yl-2-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylcyclopentyl)phenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]benzo[b][1]benzazepine;ethane

11-[6-[4-[(E)-2-[4-(5-benzo[b][1]benzazepin-11-yl-2-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylcyclopentyl)phenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]benzo[b][1]benzazepine;ethane (PubChem CID 143984433) has the molecular formula C72H62N2 and a molecular weight of 955.30 g/mol. Its IUPAC name is 11-[6-[4-[(E)-2-[4-(5-benzo[b][1]benzazepin-11-yl-2-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylcyclopentyl)phenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]benzo[b][1]benzazepine;ethane.

Molecular Properties

Compound Name11-[6-[4-[(E)-2-[4-(5-benzo[b][1]benzazepin-11-yl-2-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylcyclopentyl)phenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]benzo[b][1]benzazepine;ethane
PubChem CID143984433
Molecular FormulaC72H62N2
Molecular Weight955.30 g/mol
Exact Mass954.49
IUPAC Name11-[6-[4-[(E)-2-[4-(5-benzo[b][1]benzazepin-11-yl-2-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylcyclopentyl)phenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]benzo[b][1]benzazepine;ethane
SMILESCC.CC1=C(c2ccc(/C=C/c3ccc(-c4ccc5cc(N6c7ccccc7C=Cc7ccccc76)ccc5c4)c4ccccc34)cc2C2(C)CCCC2)C=CC(N2c3ccccc3C=Cc3ccccc32)=CC1
InChIInChI=1S/C70H56N2.C2H6/c1-48-25-37-58(71-66-21-9-3-15-51(66)29-30-52-16-4-10-22-67(52)71)39-42-60(48)64-40-27-49(45-65(64)70(2)43-13-14-44-70)26-28-50-36-41-62(63-20-8-7-19-61(50)63)57-34-33-56-47-59(38-35-55(56)46-57)72-68-23-11-5-17-53(68)31-32-54-18-6-12-24-69(54)72;1-2/h3-12,15-24,26-42,45-47H,13-14,25,43-44H2,1-2H3;1-2H3/b28-26+;
InChIKeyKYGRDTAGOXVXGW-GEHDOLFLSA-N
XLogP20.58
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.30
LogP ≤ 520.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 11-[6-[4-[(E)-2-[4-(5-benzo[b][1]benzazepin-11-yl-2-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylcyclopentyl)phenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]benzo[b][1]benzazepine;ethane with MolForge

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Related Compounds

10-[7'-[(E)-2-[4-[6-(9,9-dimethylacridin-10-yl)naphthalen-2-yl]naphthalen-1-yl]ethenyl]spiro[cyclopentane-1,9'-fluorene]-2'-yl]-9,9-dimethylacridine
CID 89071491
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
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
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-[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
1-[7-[(E)-2-[4-[6-(3,4-dihydro-2H-quinolin-1-yl)naphthalen-2-yl]naphthalen-1-yl]ethenyl]-9,9-dimethylfluoren-2-yl]-2,2-dimethyl-3,4-dihydroquinoline
CID 89071725
3-[4-[(E)-2-[9,9-dimethyl-7-[(E)-2-[4-(9-naphthalen-2-ylcarbazol-3-yl)naphthalen-1-yl]ethenyl]fluoren-2-yl]ethenyl]naphthalen-1-yl]-9-naphthalen-2-ylcarbazole
CID 59236161
11-[3-[3-[2-(8-benzo[b][1]benzazepin-11-yl-11,11-dimethyl-5-methylidene-10H-benzo[9]annulen-2-yl)ethenyl]phenyl]phenyl]benzo[b][1]benzazepine
CID 91438727
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-[2-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]ethenyl]-9,9-dimethylfluoren-2-yl]benzo[b][1]benzazepine
CID 90788530
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
5-[6-[4-[2-[7-(3,4-dihydro-2H-quinolin-1-yl)-9,9-dimethylfluoren-2-yl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]-6H-benzo[b][1,4]benzothiazepine
CID 90923808

Frequently Asked Questions

What is the IUPAC name of 11-[6-[4-[(E)-2-[4-(5-benzo[b][1]benzazepin-11-yl-2-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylcyclopentyl)phenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]benzo[b][1]benzazepine;ethane?
The IUPAC name of 11-[6-[4-[(E)-2-[4-(5-benzo[b][1]benzazepin-11-yl-2-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylcyclopentyl)phenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]benzo[b][1]benzazepine;ethane (CID 143984433) is 11-[6-[4-[(E)-2-[4-(5-benzo[b][1]benzazepin-11-yl-2-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylcyclopentyl)phenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]benzo[b][1]benzazepine;ethane.
What is the SMILES notation for 11-[6-[4-[(E)-2-[4-(5-benzo[b][1]benzazepin-11-yl-2-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylcyclopentyl)phenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]benzo[b][1]benzazepine;ethane?
The canonical SMILES for 11-[6-[4-[(E)-2-[4-(5-benzo[b][1]benzazepin-11-yl-2-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylcyclopentyl)phenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]benzo[b][1]benzazepine;ethane is CC.CC1=C(c2ccc(/C=C/c3ccc(-c4ccc5cc(N6c7ccccc7C=Cc7ccccc76)ccc5c4)c4ccccc34)cc2C2(C)CCCC2)C=CC(N2c3ccccc3C=Cc3ccccc32)=CC1.
What is the InChIKey of 11-[6-[4-[(E)-2-[4-(5-benzo[b][1]benzazepin-11-yl-2-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylcyclopentyl)phenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]benzo[b][1]benzazepine;ethane?
The InChIKey is KYGRDTAGOXVXGW-GEHDOLFLSA-N. The full InChI is InChI=1S/C70H56N2.C2H6/c1-48-25-37-58(71-66-21-9-3-15-51(66)29-30-52-16-4-10-22-67(52)71)39-42-60(48)64-40-27-49(45-65(64)70(2)43-13-14-44-70)26-28-50-36-41-62(63-20-8-7-19-61(50)63)57-34-33-56-47-59(38-35-55(56)46-57)72-68-23-11-5-17-53(68)31-32-54-18-6-12-24-69(54)72;1-2/h3-12,15-24,26-42,45-47H,13-14,25,43-44H2,1-2H3;1-2H3/b28-26+;.
What are the key properties of 11-[6-[4-[(E)-2-[4-(5-benzo[b][1]benzazepin-11-yl-2-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylcyclopentyl)phenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]benzo[b][1]benzazepine;ethane?
11-[6-[4-[(E)-2-[4-(5-benzo[b][1]benzazepin-11-yl-2-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylcyclopentyl)phenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]benzo[b][1]benzazepine;ethane has a molecular weight of 955.30 g/mol, XLogP of 20.58, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[6-[4-[(E)-2-[4-(5-benzo[b][1]benzazepin-11-yl-2-methylcyclohepta-1,4,6-trien-1-yl)-3-(1-methylcyclopentyl)phenyl]ethenyl]naphthalen-1-yl]naphthalen-2-yl]benzo[b][1]benzazepine;ethane is sourced from PubChem (CID 143984433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).