N-(1-methylcyclohexa-2,4-dien-1-yl)-4-[4-[(2Z,4E)-6-methylidene-1,4-diphenyl-1-benzazocin-8-yl]phenyl]-2-(3-phenylphenyl)aniline

C55H44N2 — CID 121261992

IUPACN-(1-methylcyclohexa-2,4-dien-1-yl)-4-[4-[(2Z,4E)-6-methylidene-1,4-diphenyl-1-benzazocin-8-yl]phenyl]-2-(3-phenylphenyl)aniline
SMILESC=C1/C=C(c2ccccc2)\C=C/N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(NC5(C)C=CC=CC5)c(-c5cccc(-c6ccccc6)c5)c4)cc3)cc21
InChIInChI=1S/C55H44N2/c1-40-36-48(42-18-9-4-10-19-42)32-35-57(50-22-11-5-12-23-50)54-31-29-47(38-51(40)54)44-26-24-43(25-27-44)46-28-30-53(56-55(2)33-13-6-14-34-55)52(39-46)49-21-15-20-45(37-49)41-16-7-3-8-17-41/h3-33,35-39,56H,1,34H2,2H3/b35-32-,48-36+
InChIKeyKYPSIORSOHXGQC-NHDALOPKSA-N
MW732.97 g/mol
LogP14.80
Rot. Bonds8

About N-(1-methylcyclohexa-2,4-dien-1-yl)-4-[4-[(2Z,4E)-6-methylidene-1,4-diphenyl-1-benzazocin-8-yl]phenyl]-2-(3-phenylphenyl)aniline

N-(1-methylcyclohexa-2,4-dien-1-yl)-4-[4-[(2Z,4E)-6-methylidene-1,4-diphenyl-1-benzazocin-8-yl]phenyl]-2-(3-phenylphenyl)aniline (PubChem CID 121261992) has the molecular formula C55H44N2 and a molecular weight of 732.97 g/mol. Its IUPAC name is N-(1-methylcyclohexa-2,4-dien-1-yl)-4-[4-[(2Z,4E)-6-methylidene-1,4-diphenyl-1-benzazocin-8-yl]phenyl]-2-(3-phenylphenyl)aniline.

Molecular Properties

Compound NameN-(1-methylcyclohexa-2,4-dien-1-yl)-4-[4-[(2Z,4E)-6-methylidene-1,4-diphenyl-1-benzazocin-8-yl]phenyl]-2-(3-phenylphenyl)aniline
PubChem CID121261992
Molecular FormulaC55H44N2
Molecular Weight732.97 g/mol
Exact Mass732.35
IUPAC NameN-(1-methylcyclohexa-2,4-dien-1-yl)-4-[4-[(2Z,4E)-6-methylidene-1,4-diphenyl-1-benzazocin-8-yl]phenyl]-2-(3-phenylphenyl)aniline
SMILESC=C1/C=C(c2ccccc2)\C=C/N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(NC5(C)C=CC=CC5)c(-c5cccc(-c6ccccc6)c5)c4)cc3)cc21
InChIInChI=1S/C55H44N2/c1-40-36-48(42-18-9-4-10-19-42)32-35-57(50-22-11-5-12-23-50)54-31-29-47(38-51(40)54)44-26-24-43(25-27-44)46-28-30-53(56-55(2)33-13-6-14-34-55)52(39-46)49-21-15-20-45(37-49)41-16-7-3-8-17-41/h3-33,35-39,56H,1,34H2,2H3/b35-32-,48-36+
InChIKeyKYPSIORSOHXGQC-NHDALOPKSA-N
XLogP14.80
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.97
LogP ≤ 514.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-dibenzothiophen-2-yl-4-[(2Z,4E)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-4-yl]phenyl]naphthalen-1-amine
CID 121343602
3-[(2Z,4E)-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-4-yl]-9-phenylcarbazole
CID 129022065
(2S)-1-(2-aminophenyl)-3-phenyl-N-[2-(3-phenylphenyl)-4-(7-phenylspiro[7-azabicyclo[4.2.0]octa-1(6),2,4-triene-8,5'-cyclohexa-1,3-diene]-3-yl)phenyl]aziridin-2-amine
CID 121356042
4-[(2Z,4E)-4-[4-(N-cyclohexa-1,5-dien-1-ylanilino)cyclohexa-1,3-dien-1-yl]-6-methylidene-1-(4-phenylphenyl)-1-benzazocin-8-yl]-N,N-diphenylaniline
CID 166723523
2-dibenzothiophen-3-yl-N-(1-methylcyclohexa-2,4-dien-1-yl)-4-(5-methyl-9-naphthalen-1-yl-4b,5-dihydrocarbazol-3-yl)aniline
CID 121343585
2-[[[3-[(2Z,4E)-4-(4-anilino-3-phenylphenyl)-6-methylidene-1-benzazocin-1-yl]phenyl]methylideneamino]-phenylmethyl]-1-benzofuran-3-amine
CID 129022103
(2Z,4Z)-6-methylidene-8-(2-methylidene-1-phenyl-5H-1-benzazepin-7-yl)-1-phenyl-1-benzazocine
CID 168933169
3-[(2Z,4Z)-6-methylidene-1-phenyl-1-benzazocin-8-yl]-9-phenylcarbazole
CID 156643406
(2Z,4E)-8-[3-[2-[[(4aS)-4a,8a-dihydronaphthalen-2-yl]amino]phenyl]phenyl]-6-methylidene-N-naphthalen-2-yl-1,3-diphenyl-1-benzazocin-4-amine
CID 121343731
(2Z,4Z)-6-methylidene-1,8-diphenyl-1-benzazocine;(2Z,4Z)-6-methylidene-10-phenyl-1-benzoxocine;2-phenyldibenzofuran
CID 144827351
N-[(9'Z,11'Z)-8'-methylidenespiro[fluorene-9,14'-tricyclo[13.4.0.02,7]nonadeca-1(19),2,4,6,9,11,15,17-octaene]-3-yl]-14-phenyl-N-(4-phenylphenyl)-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8(13),9,11,15,17-nonaen-10-amine
CID 130271801
ethane;6-[2-[(2Z,4Z)-6-methylidene-1-(3-phenylphenyl)-1-benzazocin-8-yl]carbazol-9-yl]benzene-1,2,3,4,5-pentol
CID 176936679

Frequently Asked Questions

What is the IUPAC name of N-(1-methylcyclohexa-2,4-dien-1-yl)-4-[4-[(2Z,4E)-6-methylidene-1,4-diphenyl-1-benzazocin-8-yl]phenyl]-2-(3-phenylphenyl)aniline?
The IUPAC name of N-(1-methylcyclohexa-2,4-dien-1-yl)-4-[4-[(2Z,4E)-6-methylidene-1,4-diphenyl-1-benzazocin-8-yl]phenyl]-2-(3-phenylphenyl)aniline (CID 121261992) is N-(1-methylcyclohexa-2,4-dien-1-yl)-4-[4-[(2Z,4E)-6-methylidene-1,4-diphenyl-1-benzazocin-8-yl]phenyl]-2-(3-phenylphenyl)aniline.
What is the SMILES notation for N-(1-methylcyclohexa-2,4-dien-1-yl)-4-[4-[(2Z,4E)-6-methylidene-1,4-diphenyl-1-benzazocin-8-yl]phenyl]-2-(3-phenylphenyl)aniline?
The canonical SMILES for N-(1-methylcyclohexa-2,4-dien-1-yl)-4-[4-[(2Z,4E)-6-methylidene-1,4-diphenyl-1-benzazocin-8-yl]phenyl]-2-(3-phenylphenyl)aniline is C=C1/C=C(c2ccccc2)\C=C/N(c2ccccc2)c2ccc(-c3ccc(-c4ccc(NC5(C)C=CC=CC5)c(-c5cccc(-c6ccccc6)c5)c4)cc3)cc21.
What is the InChIKey of N-(1-methylcyclohexa-2,4-dien-1-yl)-4-[4-[(2Z,4E)-6-methylidene-1,4-diphenyl-1-benzazocin-8-yl]phenyl]-2-(3-phenylphenyl)aniline?
The InChIKey is KYPSIORSOHXGQC-NHDALOPKSA-N. The full InChI is InChI=1S/C55H44N2/c1-40-36-48(42-18-9-4-10-19-42)32-35-57(50-22-11-5-12-23-50)54-31-29-47(38-51(40)54)44-26-24-43(25-27-44)46-28-30-53(56-55(2)33-13-6-14-34-55)52(39-46)49-21-15-20-45(37-49)41-16-7-3-8-17-41/h3-33,35-39,56H,1,34H2,2H3/b35-32-,48-36+.
What are the key properties of N-(1-methylcyclohexa-2,4-dien-1-yl)-4-[4-[(2Z,4E)-6-methylidene-1,4-diphenyl-1-benzazocin-8-yl]phenyl]-2-(3-phenylphenyl)aniline?
N-(1-methylcyclohexa-2,4-dien-1-yl)-4-[4-[(2Z,4E)-6-methylidene-1,4-diphenyl-1-benzazocin-8-yl]phenyl]-2-(3-phenylphenyl)aniline has a molecular weight of 732.97 g/mol, XLogP of 14.80, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylcyclohexa-2,4-dien-1-yl)-4-[4-[(2Z,4E)-6-methylidene-1,4-diphenyl-1-benzazocin-8-yl]phenyl]-2-(3-phenylphenyl)aniline is sourced from PubChem (CID 121261992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).