(2Z)-2-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-2-isocyanoacetonitrile

C35H29N3 — CID 58957698

IUPAC(2Z)-2-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C2C=C(c3ccc(N4c5ccccc5C=Cc5ccccc54)cc3)CCC2C(C)(C)C1
InChIInChI=1S/C35H29N3/c1-35(2)22-29(32(23-36)37-3)21-28-20-27(16-19-31(28)35)24-14-17-30(18-15-24)38-33-10-6-4-8-25(33)12-13-26-9-5-7-11-34(26)38/h4-15,17-18,20-21,31H,16,19,22H2,1-2H3/b32-29+
InChIKeyJBKPUXLOBCUDJB-UUDCSCGESA-N
MW491.64 g/mol
LogP9.49
Rot. Bonds2

About (2Z)-2-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-2-isocyanoacetonitrile

(2Z)-2-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-2-isocyanoacetonitrile (PubChem CID 58957698) has the molecular formula C35H29N3 and a molecular weight of 491.64 g/mol. Its IUPAC name is (2Z)-2-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-2-isocyanoacetonitrile.

Molecular Properties

Compound Name(2Z)-2-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-2-isocyanoacetonitrile
PubChem CID58957698
Molecular FormulaC35H29N3
Molecular Weight491.64 g/mol
Exact Mass491.24
IUPAC Name(2Z)-2-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-2-isocyanoacetonitrile
SMILES[C-]#[N+]/C(C#N)=C1\C=C2C=C(c3ccc(N4c5ccccc5C=Cc5ccccc54)cc3)CCC2C(C)(C)C1
InChIInChI=1S/C35H29N3/c1-35(2)22-29(32(23-36)37-3)21-28-20-27(16-19-31(28)35)24-14-17-30(18-15-24)38-33-10-6-4-8-25(33)12-13-26-9-5-7-11-34(26)38/h4-15,17-18,20-21,31H,16,19,22H2,1-2H3/b32-29+
InChIKeyJBKPUXLOBCUDJB-UUDCSCGESA-N
XLogP9.49
TPSA31.39 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.64
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2Z)-2-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-2-isocyanoacetonitrile with MolForge

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Related Compounds

2-[(Z)-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-isocyanomethyl]-1,3-benzothiazole
CID 58957677
11-[4-[4-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)phenyl]phenyl]benzo[b][1]benzazepine
CID 100915206
(2Z)-2-[2,2-dimethyl-6-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile
CID 20611708
(2E)-2-isocyano-2-(3,5,5-trimethylcyclohex-2-en-1-ylidene)acetonitrile
CID 171780433
11-phenylbenzo[b][1]benzazepine
CID 11514559
2-[7-[2-(diethylamino)-4-(N-phenylanilino)phenyl]-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]propanedinitrile
CID 89333270
(2Z)-2-[2,2-dimethyl-6-[(E)-2-(4-piperidin-1-ylphenyl)ethenyl]-3H-pyran-4-ylidene]-2-isocyanoacetonitrile
CID 20611707
(2Z)-2-[7-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-6-oxaspiro[4.5]dec-7-en-9-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[2-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]-1-oxaspiro[5.5]undec-2-en-4-ylidene]-2-isocyanoacetonitrile;(2Z)-2-[6'-[(E)-2-[4-(3,4-dihydro-2H-quinolin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]-2-isocyanoacetonitrile;(2Z)-2-isocyano-2-[6'-[(E)-2-[4-(4-phenylpiperidin-1-yl)phenyl]ethenyl]spiro[1,3-dihydroindene-2,2'-3H-pyran]-4'-ylidene]acetonitrile
CID 161405477
11-[4-[4-[(2E,3Z)-2,3-di(ethylidene)-1-benzazepin-1-yl]phenyl]phenyl]benzo[b][1]benzazepine;ethane
CID 144775354
(2Z)-2-[6-[(E)-2-(4-carbazol-9-ylphenyl)ethenyl]-2,3-dihydropyran-4-ylidene]-2-isocyanoacetonitrile
CID 20611683
10-[4-(4-isocyanophenyl)phenyl]-9-methyl-9H-acridine
CID 161377659
10-[4-[4-[4-(9,9-dimethylacridin-10-yl)phenyl]-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9-dimethylacridine
CID 118528441

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-2-isocyanoacetonitrile?
The IUPAC name of (2Z)-2-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-2-isocyanoacetonitrile (CID 58957698) is (2Z)-2-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-2-isocyanoacetonitrile.
What is the SMILES notation for (2Z)-2-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-2-isocyanoacetonitrile?
The canonical SMILES for (2Z)-2-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-2-isocyanoacetonitrile is [C-]#[N+]/C(C#N)=C1\C=C2C=C(c3ccc(N4c5ccccc5C=Cc5ccccc54)cc3)CCC2C(C)(C)C1.
What is the InChIKey of (2Z)-2-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-2-isocyanoacetonitrile?
The InChIKey is JBKPUXLOBCUDJB-UUDCSCGESA-N. The full InChI is InChI=1S/C35H29N3/c1-35(2)22-29(32(23-36)37-3)21-28-20-27(16-19-31(28)35)24-14-17-30(18-15-24)38-33-10-6-4-8-25(33)12-13-26-9-5-7-11-34(26)38/h4-15,17-18,20-21,31H,16,19,22H2,1-2H3/b32-29+.
What are the key properties of (2Z)-2-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-2-isocyanoacetonitrile?
(2Z)-2-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-2-isocyanoacetonitrile has a molecular weight of 491.64 g/mol, XLogP of 9.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-[7-(4-benzo[b][1]benzazepin-11-ylphenyl)-4,4-dimethyl-3,4a,5,6-tetrahydronaphthalen-2-ylidene]-2-isocyanoacetonitrile is sourced from PubChem (CID 58957698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).