(2Z,4Z)-1-cyclohexa-1,3-dien-1-yl-6-methylidene-7-[3-methyl-4-(2-methylphenyl)phenyl]-1-benzazocine

C32H29N — CID 144830878

IUPAC(2Z,4Z)-1-cyclohexa-1,3-dien-1-yl-6-methylidene-7-[3-methyl-4-(2-methylphenyl)phenyl]-1-benzazocine
SMILESC=C1/C=C\C=C/N(C2=CC=CCC2)c2cccc(-c3ccc(-c4ccccc4C)c(C)c3)c21
InChIInChI=1S/C32H29N/c1-23-12-7-8-16-28(23)29-20-19-26(22-25(29)3)30-17-11-18-31-32(30)24(2)13-9-10-21-33(31)27-14-5-4-6-15-27/h4-5,7-14,16-22H,2,6,15H2,1,3H3/b13-9-,21-10-
InChIKeyBCOPVIVBQBMBHS-VLWXZEIVSA-N
MW427.59 g/mol
LogP8.77
Rot. Bonds3

About (2Z,4Z)-1-cyclohexa-1,3-dien-1-yl-6-methylidene-7-[3-methyl-4-(2-methylphenyl)phenyl]-1-benzazocine

(2Z,4Z)-1-cyclohexa-1,3-dien-1-yl-6-methylidene-7-[3-methyl-4-(2-methylphenyl)phenyl]-1-benzazocine (PubChem CID 144830878) has the molecular formula C32H29N and a molecular weight of 427.59 g/mol. Its IUPAC name is (2Z,4Z)-1-cyclohexa-1,3-dien-1-yl-6-methylidene-7-[3-methyl-4-(2-methylphenyl)phenyl]-1-benzazocine.

Molecular Properties

Compound Name(2Z,4Z)-1-cyclohexa-1,3-dien-1-yl-6-methylidene-7-[3-methyl-4-(2-methylphenyl)phenyl]-1-benzazocine
PubChem CID144830878
Molecular FormulaC32H29N
Molecular Weight427.59 g/mol
Exact Mass427.23
IUPAC Name(2Z,4Z)-1-cyclohexa-1,3-dien-1-yl-6-methylidene-7-[3-methyl-4-(2-methylphenyl)phenyl]-1-benzazocine
SMILESC=C1/C=C\C=C/N(C2=CC=CCC2)c2cccc(-c3ccc(-c4ccccc4C)c(C)c3)c21
InChIInChI=1S/C32H29N/c1-23-12-7-8-16-28(23)29-20-19-26(22-25(29)3)30-17-11-18-31-32(30)24(2)13-9-10-21-33(31)27-14-5-4-6-15-27/h4-5,7-14,16-22H,2,6,15H2,1,3H3/b13-9-,21-10-
InChIKeyBCOPVIVBQBMBHS-VLWXZEIVSA-N
XLogP8.77
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.59
LogP ≤ 58.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

1-methyl-2-(5-methylidenecyclopenta-1,3-dien-1-yl)benzene
CID 19967667
10-cyclohexa-1,3-dien-1-yl-1'-naphthalen-2-ylspiro[acridine-9,9'-fluorene]
CID 135293740
(2Z,4Z)-8-[1-(cyclobuten-1-yl)-2-methyl-1-benzazepin-7-yl]-6-methylidene-1-(4-phenylcyclohexa-1,3-dien-1-yl)-1-benzazocine;ethane
CID 145055615
(2Z,4Z)-6-methylidene-1-[7-methyl-8-(5-methyl-5,6-dihydronaphthalen-2-yl)-6-(5-methyl-2-propylphenyl)dibenzofuran-2-yl]-1-benzazocine;1-methyl-2-(2-propylphenyl)benzene
CID 143906076
(2Z,4Z)-6-methylidene-1-phenyl-7-(7'-phenyl-9,9'-spirobi[xanthene]-4'-yl)-1-benzazocine
CID 118860537
4-chloro-2-methyl-1-(2-methylphenyl)benzene
CID 70849207
(2Z,4Z)-6-methylidene-1-[4-methyl-3-(2-propylphenyl)phenyl]-1-benzazocine
CID 142362996
(2Z,4Z)-7-(24-cyclohexa-2,4-dien-1-yl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2,4,6,11,13,15,17,19,23,25-undecaen-3-yl)-6-methylidene-1-phenyl-1-benzazocine
CID 118860588
3-[3-(5,6-dihydronaphthalen-1-yl)phenyl]-N-[4-[3-methyl-4-(2-methylphenyl)phenyl]phenyl]-N-[4-(3-phenylphenyl)phenyl]aniline
CID 170022525
9-[4-(6,7-dihydrodibenzothiophen-2-yl)-3-methylphenyl]-2-[(2Z,4Z)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-8-yl]carbazole;ethane
CID 144579259
2-[4-(10-benzo[a]anthracen-4-ylanthracen-9-yl)phenyl]-1-cyclohexa-1,3-dien-1-ylbenzimidazole
CID 88966254
9-[2-[2-[3,6-bis(2-methylphenyl)carbazol-9-yl]-6-(2,4-dimethylphenyl)phenyl]-3-isocyanophenyl]-3,6-bis(2-methylphenyl)carbazole
CID 159953116

Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-1-cyclohexa-1,3-dien-1-yl-6-methylidene-7-[3-methyl-4-(2-methylphenyl)phenyl]-1-benzazocine?
The IUPAC name of (2Z,4Z)-1-cyclohexa-1,3-dien-1-yl-6-methylidene-7-[3-methyl-4-(2-methylphenyl)phenyl]-1-benzazocine (CID 144830878) is (2Z,4Z)-1-cyclohexa-1,3-dien-1-yl-6-methylidene-7-[3-methyl-4-(2-methylphenyl)phenyl]-1-benzazocine.
What is the SMILES notation for (2Z,4Z)-1-cyclohexa-1,3-dien-1-yl-6-methylidene-7-[3-methyl-4-(2-methylphenyl)phenyl]-1-benzazocine?
The canonical SMILES for (2Z,4Z)-1-cyclohexa-1,3-dien-1-yl-6-methylidene-7-[3-methyl-4-(2-methylphenyl)phenyl]-1-benzazocine is C=C1/C=C\C=C/N(C2=CC=CCC2)c2cccc(-c3ccc(-c4ccccc4C)c(C)c3)c21.
What is the InChIKey of (2Z,4Z)-1-cyclohexa-1,3-dien-1-yl-6-methylidene-7-[3-methyl-4-(2-methylphenyl)phenyl]-1-benzazocine?
The InChIKey is BCOPVIVBQBMBHS-VLWXZEIVSA-N. The full InChI is InChI=1S/C32H29N/c1-23-12-7-8-16-28(23)29-20-19-26(22-25(29)3)30-17-11-18-31-32(30)24(2)13-9-10-21-33(31)27-14-5-4-6-15-27/h4-5,7-14,16-22H,2,6,15H2,1,3H3/b13-9-,21-10-.
What are the key properties of (2Z,4Z)-1-cyclohexa-1,3-dien-1-yl-6-methylidene-7-[3-methyl-4-(2-methylphenyl)phenyl]-1-benzazocine?
(2Z,4Z)-1-cyclohexa-1,3-dien-1-yl-6-methylidene-7-[3-methyl-4-(2-methylphenyl)phenyl]-1-benzazocine has a molecular weight of 427.59 g/mol, XLogP of 8.77, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-1-cyclohexa-1,3-dien-1-yl-6-methylidene-7-[3-methyl-4-(2-methylphenyl)phenyl]-1-benzazocine is sourced from PubChem (CID 144830878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).