(2E,4Z)-3-(11,12-dihydrotriphenylen-2-yl)-6-methylidene-1-phenyl-1-benzazocine

C36H27N — CID 118228628

IUPAC(2E,4Z)-3-(11,12-dihydrotriphenylen-2-yl)-6-methylidene-1-phenyl-1-benzazocine
SMILESC=C1/C=C\C(c2ccc3c(c2)c2c(c4ccccc43)C=CCC2)=C/N(c2ccccc2)c2ccccc21
InChIInChI=1S/C36H27N/c1-25-19-20-27(24-37(28-11-3-2-4-12-28)36-18-10-9-13-29(25)36)26-21-22-34-32-16-6-5-14-30(32)31-15-7-8-17-33(31)35(34)23-26/h2-7,9-16,18-24H,1,8,17H2/b20-19-,27-24+
InChIKeyUUQPBIUTUKQGBF-WVDPKGDUSA-N
MW473.62 g/mol
LogP9.71
Rot. Bonds2

About (2E,4Z)-3-(11,12-dihydrotriphenylen-2-yl)-6-methylidene-1-phenyl-1-benzazocine

(2E,4Z)-3-(11,12-dihydrotriphenylen-2-yl)-6-methylidene-1-phenyl-1-benzazocine (PubChem CID 118228628) has the molecular formula C36H27N and a molecular weight of 473.62 g/mol. Its IUPAC name is (2E,4Z)-3-(11,12-dihydrotriphenylen-2-yl)-6-methylidene-1-phenyl-1-benzazocine.

Molecular Properties

Compound Name(2E,4Z)-3-(11,12-dihydrotriphenylen-2-yl)-6-methylidene-1-phenyl-1-benzazocine
PubChem CID118228628
Molecular FormulaC36H27N
Molecular Weight473.62 g/mol
Exact Mass473.21
IUPAC Name(2E,4Z)-3-(11,12-dihydrotriphenylen-2-yl)-6-methylidene-1-phenyl-1-benzazocine
SMILESC=C1/C=C\C(c2ccc3c(c2)c2c(c4ccccc43)C=CCC2)=C/N(c2ccccc2)c2ccccc21
InChIInChI=1S/C36H27N/c1-25-19-20-27(24-37(28-11-3-2-4-12-28)36-18-10-9-13-29(25)36)26-21-22-34-32-16-6-5-14-30(32)31-15-7-8-17-33(31)35(34)23-26/h2-7,9-16,18-24H,1,8,17H2/b20-19-,27-24+
InChIKeyUUQPBIUTUKQGBF-WVDPKGDUSA-N
XLogP9.71
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.62
LogP ≤ 59.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-3-(11,12-dihydrotriphenylen-2-yl)-6-methylidene-1-phenyl-1-benzazocine?
The IUPAC name of (2E,4Z)-3-(11,12-dihydrotriphenylen-2-yl)-6-methylidene-1-phenyl-1-benzazocine (CID 118228628) is (2E,4Z)-3-(11,12-dihydrotriphenylen-2-yl)-6-methylidene-1-phenyl-1-benzazocine.
What is the SMILES notation for (2E,4Z)-3-(11,12-dihydrotriphenylen-2-yl)-6-methylidene-1-phenyl-1-benzazocine?
The canonical SMILES for (2E,4Z)-3-(11,12-dihydrotriphenylen-2-yl)-6-methylidene-1-phenyl-1-benzazocine is C=C1/C=C\C(c2ccc3c(c2)c2c(c4ccccc43)C=CCC2)=C/N(c2ccccc2)c2ccccc21.
What is the InChIKey of (2E,4Z)-3-(11,12-dihydrotriphenylen-2-yl)-6-methylidene-1-phenyl-1-benzazocine?
The InChIKey is UUQPBIUTUKQGBF-WVDPKGDUSA-N. The full InChI is InChI=1S/C36H27N/c1-25-19-20-27(24-37(28-11-3-2-4-12-28)36-18-10-9-13-29(25)36)26-21-22-34-32-16-6-5-14-30(32)31-15-7-8-17-33(31)35(34)23-26/h2-7,9-16,18-24H,1,8,17H2/b20-19-,27-24+.
What are the key properties of (2E,4Z)-3-(11,12-dihydrotriphenylen-2-yl)-6-methylidene-1-phenyl-1-benzazocine?
(2E,4Z)-3-(11,12-dihydrotriphenylen-2-yl)-6-methylidene-1-phenyl-1-benzazocine has a molecular weight of 473.62 g/mol, XLogP of 9.71, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-3-(11,12-dihydrotriphenylen-2-yl)-6-methylidene-1-phenyl-1-benzazocine is sourced from PubChem (CID 118228628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).