N-[(5E)-5-[(2E)-2-(2-tert-butylchromen-4-ylidene)ethylidene]-2-[(E)-2-(2-tert-butylchromenylium-4-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline

C47H46NO2+ — CID 175860044

IUPACN-[(5E)-5-[(2E)-2-(2-tert-butylchromen-4-ylidene)ethylidene]-2-[(E)-2-(2-tert-butylchromenylium-4-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline
SMILESCC(C)(C)C1=C/C(=C\C=C2/CCC(/C=C/c3cc(C(C)(C)C)[o+]c4ccccc34)=C2N(c2ccccc2)c2ccccc2)c2ccccc2O1
InChIInChI=1S/C47H46NO2/c1-46(2,3)43-31-35(39-21-13-15-23-41(39)49-43)29-27-33-25-26-34(45(33)48(37-17-9-7-10-18-37)38-19-11-8-12-20-38)28-30-36-32-44(47(4,5)6)50-42-24-16-14-22-40(36)42/h7-24,27-32H,25-26H2,1-6H3/q+1
InChIKeyYIRBYKCJDZLSQU-UHFFFAOYSA-N
MW656.89 g/mol
LogP13.24
Rot. Bonds6

About N-[(5E)-5-[(2E)-2-(2-tert-butylchromen-4-ylidene)ethylidene]-2-[(E)-2-(2-tert-butylchromenylium-4-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline

N-[(5E)-5-[(2E)-2-(2-tert-butylchromen-4-ylidene)ethylidene]-2-[(E)-2-(2-tert-butylchromenylium-4-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline (PubChem CID 175860044) has the molecular formula C47H46NO2+ and a molecular weight of 656.89 g/mol. Its IUPAC name is N-[(5E)-5-[(2E)-2-(2-tert-butylchromen-4-ylidene)ethylidene]-2-[(E)-2-(2-tert-butylchromenylium-4-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline.

Molecular Properties

Compound NameN-[(5E)-5-[(2E)-2-(2-tert-butylchromen-4-ylidene)ethylidene]-2-[(E)-2-(2-tert-butylchromenylium-4-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline
PubChem CID175860044
Molecular FormulaC47H46NO2+
Molecular Weight656.89 g/mol
Exact Mass656.35
IUPAC NameN-[(5E)-5-[(2E)-2-(2-tert-butylchromen-4-ylidene)ethylidene]-2-[(E)-2-(2-tert-butylchromenylium-4-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline
SMILESCC(C)(C)C1=C/C(=C\C=C2/CCC(/C=C/c3cc(C(C)(C)C)[o+]c4ccccc34)=C2N(c2ccccc2)c2ccccc2)c2ccccc2O1
InChIInChI=1S/C47H46NO2/c1-46(2,3)43-31-35(39-21-13-15-23-41(39)49-43)29-27-33-25-26-34(45(33)48(37-17-9-7-10-18-37)38-19-11-8-12-20-38)28-30-36-32-44(47(4,5)6)50-42-24-16-14-22-40(36)42/h7-24,27-32H,25-26H2,1-6H3/q+1
InChIKeyYIRBYKCJDZLSQU-UHFFFAOYSA-N
XLogP13.24
TPSA23.77 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.89
LogP ≤ 513.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[2-(1-methylquinolin-1-ium-4-yl)ethenyl]-5-[2-(1-methylquinolin-4-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline hexafluorophosphate
CID 159192362
N-[2-[2-(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)ethenyl]-5-[2-(1-ethylbenzo[e][1,3]benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 100953355
N-[2-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 59919016
N-[2-[2-(3-ethyl-1H-benzo[e]indol-3-ium-2-yl)ethenyl]-5-[2-(3-ethyl-1H-benzo[e]indol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 59047619
bis(trifluoromethylsulfonyl)azanide;N-phenyl-N-[(5E)-2-[(E)-2-(1,3,3-trimethylbenzo[g]indol-1-ium-2-yl)ethenyl]-5-[2-(1,3,3-trimethylbenzo[g]indol-2-ylidene)ethylidene]cyclopenten-1-yl]aniline
CID 178184320
N-[2-(8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,9,11,13,15-octaen-15-yl)phenyl]-N-phenylnaphthalen-1-amine
CID 174304804
2-[(E)-2-[3-[(2E)-2-(6-carboxy-1-methyl-3H-indol-2-ylidene)ethylidene]-2-(N-phenylanilino)cyclopenten-1-yl]ethenyl]-1-methyl-3H-indol-1-ium-6-carboxylic acid
CID 136654519
(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-5-phenyl-1,3-benzoxazol-1-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-ethyl-5-phenyl-1,3-benzoxazole
CID 91983546
N,N-diphenyl-4-[(E)-2-[4-(N-phenylanilino)naphthalen-1-yl]ethenyl]naphthalen-1-amine
CID 59412956
9-tert-butyl-1-phenylphenanthrene
CID 166007758
(4E)-1-ethyl-4-[(2E)-2-[3-[(E)-2-(1-ethylquinolin-1-ium-4-yl)ethenyl]-2-phenylcyclopent-2-en-1-ylidene]ethylidene]quinoline bromide
CID 44669586
N-[(5E)-2-[(E)-2-(5-methoxy-3-propyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-5-[(2Z)-2-(5-methoxy-3-propyl-1,3-benzothiazol-2-ylidene)ethylidene]cyclopenten-1-yl]-N-phenylaniline
CID 89391791

Frequently Asked Questions

What is the IUPAC name of N-[(5E)-5-[(2E)-2-(2-tert-butylchromen-4-ylidene)ethylidene]-2-[(E)-2-(2-tert-butylchromenylium-4-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline?
The IUPAC name of N-[(5E)-5-[(2E)-2-(2-tert-butylchromen-4-ylidene)ethylidene]-2-[(E)-2-(2-tert-butylchromenylium-4-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline (CID 175860044) is N-[(5E)-5-[(2E)-2-(2-tert-butylchromen-4-ylidene)ethylidene]-2-[(E)-2-(2-tert-butylchromenylium-4-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline.
What is the SMILES notation for N-[(5E)-5-[(2E)-2-(2-tert-butylchromen-4-ylidene)ethylidene]-2-[(E)-2-(2-tert-butylchromenylium-4-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline?
The canonical SMILES for N-[(5E)-5-[(2E)-2-(2-tert-butylchromen-4-ylidene)ethylidene]-2-[(E)-2-(2-tert-butylchromenylium-4-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline is CC(C)(C)C1=C/C(=C\C=C2/CCC(/C=C/c3cc(C(C)(C)C)[o+]c4ccccc34)=C2N(c2ccccc2)c2ccccc2)c2ccccc2O1.
What is the InChIKey of N-[(5E)-5-[(2E)-2-(2-tert-butylchromen-4-ylidene)ethylidene]-2-[(E)-2-(2-tert-butylchromenylium-4-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline?
The InChIKey is YIRBYKCJDZLSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H46NO2/c1-46(2,3)43-31-35(39-21-13-15-23-41(39)49-43)29-27-33-25-26-34(45(33)48(37-17-9-7-10-18-37)38-19-11-8-12-20-38)28-30-36-32-44(47(4,5)6)50-42-24-16-14-22-40(36)42/h7-24,27-32H,25-26H2,1-6H3/q+1.
What are the key properties of N-[(5E)-5-[(2E)-2-(2-tert-butylchromen-4-ylidene)ethylidene]-2-[(E)-2-(2-tert-butylchromenylium-4-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline?
N-[(5E)-5-[(2E)-2-(2-tert-butylchromen-4-ylidene)ethylidene]-2-[(E)-2-(2-tert-butylchromenylium-4-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline has a molecular weight of 656.89 g/mol, XLogP of 13.24, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-5-[(2E)-2-(2-tert-butylchromen-4-ylidene)ethylidene]-2-[(E)-2-(2-tert-butylchromenylium-4-yl)ethenyl]cyclopenten-1-yl]-N-phenylaniline is sourced from PubChem (CID 175860044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).