N-[4-[(2E,4E)-1-amino-5-cyclohexa-2,4-dien-1-yl-3-phenylpenta-2,4-dienyl]cyclohexen-1-yl]-2-chrysen-5-ylaniline

C47H42N2 — CID 166702733

IUPACN-[4-[(2E,4E)-1-amino-5-cyclohexa-2,4-dien-1-yl-3-phenylpenta-2,4-dienyl]cyclohexen-1-yl]-2-chrysen-5-ylaniline
SMILESNC(/C=C(\C=C\C1C=CC=CC1)c1ccccc1)C1CC=C(Nc2ccccc2-c2cc3ccccc3c3ccc4ccccc4c23)CC1
InChIInChI=1S/C47H42N2/c48-45(32-37(34-15-5-2-6-16-34)24-23-33-13-3-1-4-14-33)36-25-28-39(29-26-36)49-46-22-12-11-21-42(46)44-31-38-18-8-9-19-40(38)43-30-27-35-17-7-10-20-41(35)47(43)44/h1-13,15-24,27-28,30-33,36,45,49H,14,25-26,29,48H2/b24-23+,37-32+
InChIKeyZFXBRNZXHLCABN-HQZLOMIRSA-N
MW634.87 g/mol
LogP12.01
Rot. Bonds8

About N-[4-[(2E,4E)-1-amino-5-cyclohexa-2,4-dien-1-yl-3-phenylpenta-2,4-dienyl]cyclohexen-1-yl]-2-chrysen-5-ylaniline

N-[4-[(2E,4E)-1-amino-5-cyclohexa-2,4-dien-1-yl-3-phenylpenta-2,4-dienyl]cyclohexen-1-yl]-2-chrysen-5-ylaniline (PubChem CID 166702733) has the molecular formula C47H42N2 and a molecular weight of 634.87 g/mol. Its IUPAC name is N-[4-[(2E,4E)-1-amino-5-cyclohexa-2,4-dien-1-yl-3-phenylpenta-2,4-dienyl]cyclohexen-1-yl]-2-chrysen-5-ylaniline.

Molecular Properties

Compound NameN-[4-[(2E,4E)-1-amino-5-cyclohexa-2,4-dien-1-yl-3-phenylpenta-2,4-dienyl]cyclohexen-1-yl]-2-chrysen-5-ylaniline
PubChem CID166702733
Molecular FormulaC47H42N2
Molecular Weight634.87 g/mol
Exact Mass634.33
IUPAC NameN-[4-[(2E,4E)-1-amino-5-cyclohexa-2,4-dien-1-yl-3-phenylpenta-2,4-dienyl]cyclohexen-1-yl]-2-chrysen-5-ylaniline
SMILESNC(/C=C(\C=C\C1C=CC=CC1)c1ccccc1)C1CC=C(Nc2ccccc2-c2cc3ccccc3c3ccc4ccccc4c23)CC1
InChIInChI=1S/C47H42N2/c48-45(32-37(34-15-5-2-6-16-34)24-23-33-13-3-1-4-14-33)36-25-28-39(29-26-36)49-46-22-12-11-21-42(46)44-31-38-18-8-9-19-40(38)43-30-27-35-17-7-10-20-41(35)47(43)44/h1-13,15-24,27-28,30-33,36,45,49H,14,25-26,29,48H2/b24-23+,37-32+
InChIKeyZFXBRNZXHLCABN-HQZLOMIRSA-N
XLogP12.01
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.87
LogP ≤ 512.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze N-[4-[(2E,4E)-1-amino-5-cyclohexa-2,4-dien-1-yl-3-phenylpenta-2,4-dienyl]cyclohexen-1-yl]-2-chrysen-5-ylaniline with MolForge

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Related Compounds

N-(4-methylcyclohexa-1,5-dien-1-yl)-2-(12-naphthalen-1-ylchrysen-5-yl)aniline
CID 166702784
2-(4-chrysen-5-ylnaphthalen-2-yl)-4,6-diphenyl-1,3,5-triazine
CID 161290777
2-chrysen-2-yl-4-cyclohexa-2,4-dien-1-yl-6-(5-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-1,3,5-triazine
CID 167143962
9-[2-(2-methoxyethenyl)phenyl]phenanthrene;pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 161220200
2-chrysen-5-ylcyclohexa-1,5-dien-1-amine
CID 135162887
dodecacyclo[31.11.1.111,19.02,32.04,30.05,27.08,26.010,24.013,18.037,45.038,43.023,46]hexatetraconta-1(44),2(32),3,5(27),6,8,10(24),11,13,15,17,19(46),20,22,25,28,30,33,35,37(45),38,40,42-tricosaene
CID 163204370
N-cyclohexa-2,4-dien-1-yl-N-phenanthren-2-yl-3-(2-phenylphenyl)-1-benzothiophen-6-amine
CID 121260233
9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 59805302
2-cyclohexa-2,4-dien-1-yl-4-(6-phenanthren-9-yldibenzofuran-4-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 142343130
9,20-dinaphthalen-1-ylhexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene;9,20-di(phenanthren-9-yl)hexacyclo[16.8.0.02,11.03,8.012,17.021,26]hexacosa-1(18),2(11),3,5,7,9,12,14,16,19,21,23,25-tridecaene
CID 160967595
2-chrysen-5-yl-4-dibenzofuran-1-yl-6-naphthalen-2-yl-1,3,5-triazine
CID 161400704
1-chloro-5-naphthalen-1-yl-1,2,3,4-tetrahydrochrysene
CID 174311546

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2E,4E)-1-amino-5-cyclohexa-2,4-dien-1-yl-3-phenylpenta-2,4-dienyl]cyclohexen-1-yl]-2-chrysen-5-ylaniline?
The IUPAC name of N-[4-[(2E,4E)-1-amino-5-cyclohexa-2,4-dien-1-yl-3-phenylpenta-2,4-dienyl]cyclohexen-1-yl]-2-chrysen-5-ylaniline (CID 166702733) is N-[4-[(2E,4E)-1-amino-5-cyclohexa-2,4-dien-1-yl-3-phenylpenta-2,4-dienyl]cyclohexen-1-yl]-2-chrysen-5-ylaniline.
What is the SMILES notation for N-[4-[(2E,4E)-1-amino-5-cyclohexa-2,4-dien-1-yl-3-phenylpenta-2,4-dienyl]cyclohexen-1-yl]-2-chrysen-5-ylaniline?
The canonical SMILES for N-[4-[(2E,4E)-1-amino-5-cyclohexa-2,4-dien-1-yl-3-phenylpenta-2,4-dienyl]cyclohexen-1-yl]-2-chrysen-5-ylaniline is NC(/C=C(\C=C\C1C=CC=CC1)c1ccccc1)C1CC=C(Nc2ccccc2-c2cc3ccccc3c3ccc4ccccc4c23)CC1.
What is the InChIKey of N-[4-[(2E,4E)-1-amino-5-cyclohexa-2,4-dien-1-yl-3-phenylpenta-2,4-dienyl]cyclohexen-1-yl]-2-chrysen-5-ylaniline?
The InChIKey is ZFXBRNZXHLCABN-HQZLOMIRSA-N. The full InChI is InChI=1S/C47H42N2/c48-45(32-37(34-15-5-2-6-16-34)24-23-33-13-3-1-4-14-33)36-25-28-39(29-26-36)49-46-22-12-11-21-42(46)44-31-38-18-8-9-19-40(38)43-30-27-35-17-7-10-20-41(35)47(43)44/h1-13,15-24,27-28,30-33,36,45,49H,14,25-26,29,48H2/b24-23+,37-32+.
What are the key properties of N-[4-[(2E,4E)-1-amino-5-cyclohexa-2,4-dien-1-yl-3-phenylpenta-2,4-dienyl]cyclohexen-1-yl]-2-chrysen-5-ylaniline?
N-[4-[(2E,4E)-1-amino-5-cyclohexa-2,4-dien-1-yl-3-phenylpenta-2,4-dienyl]cyclohexen-1-yl]-2-chrysen-5-ylaniline has a molecular weight of 634.87 g/mol, XLogP of 12.01, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2E,4E)-1-amino-5-cyclohexa-2,4-dien-1-yl-3-phenylpenta-2,4-dienyl]cyclohexen-1-yl]-2-chrysen-5-ylaniline is sourced from PubChem (CID 166702733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).