N-[[4-[5-[4-[(2E,4Z)-5-amino-3-cyclohexa-1,3-dien-1-yl-5-phenylpenta-2,4-dienyl]phenyl]-3,4-dihydronaphthalen-1-yl]phenyl]-phenylmethyl]aniline

C52H46N2 — CID 142425160

IUPACN-[[4-[5-[4-[(2E,4Z)-5-amino-3-cyclohexa-1,3-dien-1-yl-5-phenylpenta-2,4-dienyl]phenyl]-3,4-dihydronaphthalen-1-yl]phenyl]-phenylmethyl]aniline
SMILESN/C(=C\C(=C/Cc1ccc(-c2cccc3c2CCC=C3c2ccc(C(Nc3ccccc3)c3ccccc3)cc2)cc1)C1=CC=CCC1)c1ccccc1
InChIInChI=1S/C52H46N2/c53-51(42-17-7-2-8-18-42)37-45(39-15-5-1-6-16-39)32-29-38-27-30-40(31-28-38)47-23-13-26-50-48(24-14-25-49(47)50)41-33-35-44(36-34-41)52(43-19-9-3-10-20-43)54-46-21-11-4-12-22-46/h1-5,7-13,15,17-24,26-28,30-37,52,54H,6,14,16,25,29,53H2/b45-32+,51-37-
InChIKeyVOIYPLFEEYSXRS-MUNFEZNHSA-N
MW698.95 g/mol
LogP12.68
Rot. Bonds11

About N-[[4-[5-[4-[(2E,4Z)-5-amino-3-cyclohexa-1,3-dien-1-yl-5-phenylpenta-2,4-dienyl]phenyl]-3,4-dihydronaphthalen-1-yl]phenyl]-phenylmethyl]aniline

N-[[4-[5-[4-[(2E,4Z)-5-amino-3-cyclohexa-1,3-dien-1-yl-5-phenylpenta-2,4-dienyl]phenyl]-3,4-dihydronaphthalen-1-yl]phenyl]-phenylmethyl]aniline (PubChem CID 142425160) has the molecular formula C52H46N2 and a molecular weight of 698.95 g/mol. Its IUPAC name is N-[[4-[5-[4-[(2E,4Z)-5-amino-3-cyclohexa-1,3-dien-1-yl-5-phenylpenta-2,4-dienyl]phenyl]-3,4-dihydronaphthalen-1-yl]phenyl]-phenylmethyl]aniline.

Molecular Properties

Compound NameN-[[4-[5-[4-[(2E,4Z)-5-amino-3-cyclohexa-1,3-dien-1-yl-5-phenylpenta-2,4-dienyl]phenyl]-3,4-dihydronaphthalen-1-yl]phenyl]-phenylmethyl]aniline
PubChem CID142425160
Molecular FormulaC52H46N2
Molecular Weight698.95 g/mol
Exact Mass698.37
IUPAC NameN-[[4-[5-[4-[(2E,4Z)-5-amino-3-cyclohexa-1,3-dien-1-yl-5-phenylpenta-2,4-dienyl]phenyl]-3,4-dihydronaphthalen-1-yl]phenyl]-phenylmethyl]aniline
SMILESN/C(=C\C(=C/Cc1ccc(-c2cccc3c2CCC=C3c2ccc(C(Nc3ccccc3)c3ccccc3)cc2)cc1)C1=CC=CCC1)c1ccccc1
InChIInChI=1S/C52H46N2/c53-51(42-17-7-2-8-18-42)37-45(39-15-5-1-6-16-39)32-29-38-27-30-40(31-28-38)47-23-13-26-50-48(24-14-25-49(47)50)41-33-35-44(36-34-41)52(43-19-9-3-10-20-43)54-46-21-11-4-12-22-46/h1-5,7-13,15,17-24,26-28,30-37,52,54H,6,14,16,25,29,53H2/b45-32+,51-37-
InChIKeyVOIYPLFEEYSXRS-MUNFEZNHSA-N
XLogP12.68
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.95
LogP ≤ 512.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[4-[5-[4-[(2E,4Z)-5-amino-3-cyclohexa-1,3-dien-1-yl-5-phenylpenta-2,4-dienyl]phenyl]-3,4-dihydronaphthalen-1-yl]phenyl]-phenylmethyl]aniline with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[4-[5-[4-[(2E,4Z)-5-amino-3-cyclohexa-1,3-dien-1-yl-5-phenylpenta-2,4-dienyl]phenyl]-3,4-dihydronaphthalen-1-yl]phenyl]-phenylmethyl]aniline?
The IUPAC name of N-[[4-[5-[4-[(2E,4Z)-5-amino-3-cyclohexa-1,3-dien-1-yl-5-phenylpenta-2,4-dienyl]phenyl]-3,4-dihydronaphthalen-1-yl]phenyl]-phenylmethyl]aniline (CID 142425160) is N-[[4-[5-[4-[(2E,4Z)-5-amino-3-cyclohexa-1,3-dien-1-yl-5-phenylpenta-2,4-dienyl]phenyl]-3,4-dihydronaphthalen-1-yl]phenyl]-phenylmethyl]aniline.
What is the SMILES notation for N-[[4-[5-[4-[(2E,4Z)-5-amino-3-cyclohexa-1,3-dien-1-yl-5-phenylpenta-2,4-dienyl]phenyl]-3,4-dihydronaphthalen-1-yl]phenyl]-phenylmethyl]aniline?
The canonical SMILES for N-[[4-[5-[4-[(2E,4Z)-5-amino-3-cyclohexa-1,3-dien-1-yl-5-phenylpenta-2,4-dienyl]phenyl]-3,4-dihydronaphthalen-1-yl]phenyl]-phenylmethyl]aniline is N/C(=C\C(=C/Cc1ccc(-c2cccc3c2CCC=C3c2ccc(C(Nc3ccccc3)c3ccccc3)cc2)cc1)C1=CC=CCC1)c1ccccc1.
What is the InChIKey of N-[[4-[5-[4-[(2E,4Z)-5-amino-3-cyclohexa-1,3-dien-1-yl-5-phenylpenta-2,4-dienyl]phenyl]-3,4-dihydronaphthalen-1-yl]phenyl]-phenylmethyl]aniline?
The InChIKey is VOIYPLFEEYSXRS-MUNFEZNHSA-N. The full InChI is InChI=1S/C52H46N2/c53-51(42-17-7-2-8-18-42)37-45(39-15-5-1-6-16-39)32-29-38-27-30-40(31-28-38)47-23-13-26-50-48(24-14-25-49(47)50)41-33-35-44(36-34-41)52(43-19-9-3-10-20-43)54-46-21-11-4-12-22-46/h1-5,7-13,15,17-24,26-28,30-37,52,54H,6,14,16,25,29,53H2/b45-32+,51-37-.
What are the key properties of N-[[4-[5-[4-[(2E,4Z)-5-amino-3-cyclohexa-1,3-dien-1-yl-5-phenylpenta-2,4-dienyl]phenyl]-3,4-dihydronaphthalen-1-yl]phenyl]-phenylmethyl]aniline?
N-[[4-[5-[4-[(2E,4Z)-5-amino-3-cyclohexa-1,3-dien-1-yl-5-phenylpenta-2,4-dienyl]phenyl]-3,4-dihydronaphthalen-1-yl]phenyl]-phenylmethyl]aniline has a molecular weight of 698.95 g/mol, XLogP of 12.68, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[5-[4-[(2E,4Z)-5-amino-3-cyclohexa-1,3-dien-1-yl-5-phenylpenta-2,4-dienyl]phenyl]-3,4-dihydronaphthalen-1-yl]phenyl]-phenylmethyl]aniline is sourced from PubChem (CID 142425160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).