N-[(1E,3E)-5-cyclohexa-1,3-dien-1-yl-5-imino-3-phenylpenta-1,3-dienyl]-1-[4-[4-methyl-3-[2-[2-(1-phenylethenyl)phenyl]propan-2-yl]phenyl]phenyl]naphthalen-2-amine

C57H50N2 — CID 137295039

IUPACN-[(1E,3E)-5-cyclohexa-1,3-dien-1-yl-5-imino-3-phenylpenta-1,3-dienyl]-1-[4-[4-methyl-3-[2-[2-(1-phenylethenyl)phenyl]propan-2-yl]phenyl]phenyl]naphthalen-2-amine
SMILES[H]/N=C(/C=C(\C=C\Nc1ccc2ccccc2c1-c1ccc(-c2ccc(C)c(C(C)(C)c3ccccc3C(=C)c3ccccc3)c2)cc1)c1ccccc1)C1=CC=CCC1
InChIInChI=1S/C57H50N2/c1-40-28-29-48(38-53(40)57(3,4)52-27-17-16-25-50(52)41(2)42-18-8-5-9-19-42)44-30-32-47(33-31-44)56-51-26-15-14-22-45(51)34-35-55(56)59-37-36-49(43-20-10-6-11-21-43)39-54(58)46-23-12-7-13-24-46/h5-12,14-23,25-39,58-59H,2,13,24H2,1,3-4H3/b37-36+,49-39+,58-54-
InChIKeyJLADWYZSINTZCG-HMJZKUTQSA-N
MW763.04 g/mol
LogP15.17
Rot. Bonds12

About N-[(1E,3E)-5-cyclohexa-1,3-dien-1-yl-5-imino-3-phenylpenta-1,3-dienyl]-1-[4-[4-methyl-3-[2-[2-(1-phenylethenyl)phenyl]propan-2-yl]phenyl]phenyl]naphthalen-2-amine

N-[(1E,3E)-5-cyclohexa-1,3-dien-1-yl-5-imino-3-phenylpenta-1,3-dienyl]-1-[4-[4-methyl-3-[2-[2-(1-phenylethenyl)phenyl]propan-2-yl]phenyl]phenyl]naphthalen-2-amine (PubChem CID 137295039) has the molecular formula C57H50N2 and a molecular weight of 763.04 g/mol. Its IUPAC name is N-[(1E,3E)-5-cyclohexa-1,3-dien-1-yl-5-imino-3-phenylpenta-1,3-dienyl]-1-[4-[4-methyl-3-[2-[2-(1-phenylethenyl)phenyl]propan-2-yl]phenyl]phenyl]naphthalen-2-amine.

Molecular Properties

Compound NameN-[(1E,3E)-5-cyclohexa-1,3-dien-1-yl-5-imino-3-phenylpenta-1,3-dienyl]-1-[4-[4-methyl-3-[2-[2-(1-phenylethenyl)phenyl]propan-2-yl]phenyl]phenyl]naphthalen-2-amine
PubChem CID137295039
Molecular FormulaC57H50N2
Molecular Weight763.04 g/mol
Exact Mass762.40
IUPAC NameN-[(1E,3E)-5-cyclohexa-1,3-dien-1-yl-5-imino-3-phenylpenta-1,3-dienyl]-1-[4-[4-methyl-3-[2-[2-(1-phenylethenyl)phenyl]propan-2-yl]phenyl]phenyl]naphthalen-2-amine
SMILES[H]/N=C(/C=C(\C=C\Nc1ccc2ccccc2c1-c1ccc(-c2ccc(C)c(C(C)(C)c3ccccc3C(=C)c3ccccc3)c2)cc1)c1ccccc1)C1=CC=CCC1
InChIInChI=1S/C57H50N2/c1-40-28-29-48(38-53(40)57(3,4)52-27-17-16-25-50(52)41(2)42-18-8-5-9-19-42)44-30-32-47(33-31-44)56-51-26-15-14-22-45(51)34-35-55(56)59-37-36-49(43-20-10-6-11-21-43)39-54(58)46-23-12-7-13-24-46/h5-12,14-23,25-39,58-59H,2,13,24H2,1,3-4H3/b37-36+,49-39+,58-54-
InChIKeyJLADWYZSINTZCG-HMJZKUTQSA-N
XLogP15.17
TPSA35.88 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.04
LogP ≤ 515.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-5-cyclohexa-1,3-dien-1-yl-5-imino-3-phenylpenta-1,3-dienyl]-1-[4-[4-methyl-3-[2-[2-(1-phenylethenyl)phenyl]propan-2-yl]phenyl]phenyl]naphthalen-2-amine?
The IUPAC name of N-[(1E,3E)-5-cyclohexa-1,3-dien-1-yl-5-imino-3-phenylpenta-1,3-dienyl]-1-[4-[4-methyl-3-[2-[2-(1-phenylethenyl)phenyl]propan-2-yl]phenyl]phenyl]naphthalen-2-amine (CID 137295039) is N-[(1E,3E)-5-cyclohexa-1,3-dien-1-yl-5-imino-3-phenylpenta-1,3-dienyl]-1-[4-[4-methyl-3-[2-[2-(1-phenylethenyl)phenyl]propan-2-yl]phenyl]phenyl]naphthalen-2-amine.
What is the SMILES notation for N-[(1E,3E)-5-cyclohexa-1,3-dien-1-yl-5-imino-3-phenylpenta-1,3-dienyl]-1-[4-[4-methyl-3-[2-[2-(1-phenylethenyl)phenyl]propan-2-yl]phenyl]phenyl]naphthalen-2-amine?
The canonical SMILES for N-[(1E,3E)-5-cyclohexa-1,3-dien-1-yl-5-imino-3-phenylpenta-1,3-dienyl]-1-[4-[4-methyl-3-[2-[2-(1-phenylethenyl)phenyl]propan-2-yl]phenyl]phenyl]naphthalen-2-amine is [H]/N=C(/C=C(\C=C\Nc1ccc2ccccc2c1-c1ccc(-c2ccc(C)c(C(C)(C)c3ccccc3C(=C)c3ccccc3)c2)cc1)c1ccccc1)C1=CC=CCC1.
What is the InChIKey of N-[(1E,3E)-5-cyclohexa-1,3-dien-1-yl-5-imino-3-phenylpenta-1,3-dienyl]-1-[4-[4-methyl-3-[2-[2-(1-phenylethenyl)phenyl]propan-2-yl]phenyl]phenyl]naphthalen-2-amine?
The InChIKey is JLADWYZSINTZCG-HMJZKUTQSA-N. The full InChI is InChI=1S/C57H50N2/c1-40-28-29-48(38-53(40)57(3,4)52-27-17-16-25-50(52)41(2)42-18-8-5-9-19-42)44-30-32-47(33-31-44)56-51-26-15-14-22-45(51)34-35-55(56)59-37-36-49(43-20-10-6-11-21-43)39-54(58)46-23-12-7-13-24-46/h5-12,14-23,25-39,58-59H,2,13,24H2,1,3-4H3/b37-36+,49-39+,58-54-.
What are the key properties of N-[(1E,3E)-5-cyclohexa-1,3-dien-1-yl-5-imino-3-phenylpenta-1,3-dienyl]-1-[4-[4-methyl-3-[2-[2-(1-phenylethenyl)phenyl]propan-2-yl]phenyl]phenyl]naphthalen-2-amine?
N-[(1E,3E)-5-cyclohexa-1,3-dien-1-yl-5-imino-3-phenylpenta-1,3-dienyl]-1-[4-[4-methyl-3-[2-[2-(1-phenylethenyl)phenyl]propan-2-yl]phenyl]phenyl]naphthalen-2-amine has a molecular weight of 763.04 g/mol, XLogP of 15.17, 12 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-5-cyclohexa-1,3-dien-1-yl-5-imino-3-phenylpenta-1,3-dienyl]-1-[4-[4-methyl-3-[2-[2-(1-phenylethenyl)phenyl]propan-2-yl]phenyl]phenyl]naphthalen-2-amine is sourced from PubChem (CID 137295039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).