(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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Related Compounds

N-(2-dibenzofuran-1-ylphenyl)-2-[4-[(2E,4Z)-6-methylidene-1-phenyl-1-benzazocin-3-yl]phenyl]aniline
CID 118534354
3-[9-(5,6-dihydrotriphenylen-2-yl)carbazol-3-yl]-9-phenylcarbazole
CID 146258565
1-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]-9H-carbazole
CID 129197677
3-(5,6-dihydrotriphenylen-2-yl)-9-(9-phenylcarbazol-3-yl)carbazole
CID 139540581
3-[9-(5-methyl-2,6-diphenylpyrimidin-4-yl)dibenzofuran-2-yl]-6-[(2E,4Z)-6-methylidene-1-phenyl-1-benzazocin-3-yl]-9-phenylcarbazole
CID 144956001
11-(9,10-dihydrotriphenylen-2-yl)-8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 162025396
6-[3-(11,12-dihydrotriphenylen-2-yl)phenyl]phenanthro[9,10-b]pyrazine
CID 155111528
9-[4-(5,6-dihydrotriphenylen-2-yl)phenyl]carbazole
CID 139337053
3-(9-phenyl-7,8-dihydrocarbazol-3-yl)-9-triphenylen-2-yl-1,9a-dihydrocarbazole
CID 142505029
1-N-(9,9-dimethyl-4b,8a-dihydrofluoren-2-yl)-3-N-(9,9-dimethyl-7,8-dihydrofluoren-2-yl)-5-[3-[(2E,4Z)-6-methylidene-1-phenyl-1-benzazocin-3-yl]phenyl]-1-N,3-N-diphenylbenzene-1,3-diamine
CID 129300844
2-[8-(5,6-dihydrotriphenylen-2-yl)dibenzofuran-3-yl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 167200523
9-(5,6-dihydrotriphenylen-2-yl)-3-[4-methyl-3-(2-methylphenyl)phenyl]carbazole
CID 166969507

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).