[(4E)-4-[3-[4-(dinaphthalen-1-ylamino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-1-ylphosphanium

C72H67N3O4P+ — CID 137296013

IUPAC[(4E)-4-[3-[4-(dinaphthalen-1-ylamino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-1-ylphosphanium
SMILESCCCCC(CC)C(=O)NC1=CC(=[P+](c2cccc3ccccc23)c2cccc3ccccc23)C=C/C1=C1\C(=O)C(c2ccc(N(c3cccc4ccccc34)c3cccc4ccccc34)cc2NC(=O)C(CC)CCCC)=C1O
InChIInChI=1S/C72H66N3O4P/c1-5-9-23-47(7-3)71(78)73-61-45-53(75(63-37-19-29-49-25-11-15-33-55(49)63)64-38-20-30-50-26-12-16-34-56(50)64)41-43-59(61)67-69(76)68(70(67)77)60-44-42-54(46-62(60)74-72(79)48(8-4)24-10-6-2)80(65-39-21-31-51-27-13-17-35-57(51)65)66-40-22-32-52-28-14-18-36-58(52)66/h11-22,25-48H,5-10,23-24H2,1-4H3,(H2-,73,74,76,77,78,79)/p+1
InChIKeyMKLVMZUVJZFIIT-UHFFFAOYSA-O
MW1069.32 g/mol
LogP17.16
Rot. Bonds18

About [(4E)-4-[3-[4-(dinaphthalen-1-ylamino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-1-ylphosphanium

[(4E)-4-[3-[4-(dinaphthalen-1-ylamino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-1-ylphosphanium (PubChem CID 137296013) has the molecular formula C72H67N3O4P+ and a molecular weight of 1069.32 g/mol. Its IUPAC name is [(4E)-4-[3-[4-(dinaphthalen-1-ylamino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-1-ylphosphanium.

Molecular Properties

Compound Name[(4E)-4-[3-[4-(dinaphthalen-1-ylamino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-1-ylphosphanium
PubChem CID137296013
Molecular FormulaC72H67N3O4P+
Molecular Weight1069.32 g/mol
Exact Mass1068.49
IUPAC Name[(4E)-4-[3-[4-(dinaphthalen-1-ylamino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-1-ylphosphanium
SMILESCCCCC(CC)C(=O)NC1=CC(=[P+](c2cccc3ccccc23)c2cccc3ccccc23)C=C/C1=C1\C(=O)C(c2ccc(N(c3cccc4ccccc34)c3cccc4ccccc34)cc2NC(=O)C(CC)CCCC)=C1O
InChIInChI=1S/C72H66N3O4P/c1-5-9-23-47(7-3)71(78)73-61-45-53(75(63-37-19-29-49-25-11-15-33-55(49)63)64-38-20-30-50-26-12-16-34-56(50)64)41-43-59(61)67-69(76)68(70(67)77)60-44-42-54(46-62(60)74-72(79)48(8-4)24-10-6-2)80(65-39-21-31-51-27-13-17-35-57(51)65)66-40-22-32-52-28-14-18-36-58(52)66/h11-22,25-48H,5-10,23-24H2,1-4H3,(H2-,73,74,76,77,78,79)/p+1
InChIKeyMKLVMZUVJZFIIT-UHFFFAOYSA-O
XLogP17.16
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001069.32
LogP ≤ 517.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze [(4E)-4-[3-[4-(dinaphthalen-1-ylamino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-1-ylphosphanium with MolForge

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Related Compounds

[(4E)-3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-phenyl-N-(4-phenylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-phenylphenyl)azanium
CID 134295491
[3-(2-ethylhexanoylamino)-4-[3-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium
CID 157290007
[(4E)-4-[3-[4-(4-tert-butyl-N-(4-tert-butylphenyl)anilino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-bis(4-tert-butylphenyl)azanium
CID 137295912
4-[4-diphenylazaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(N-phenylanilino)phenyl]-3-oxocyclobuten-1-olate
CID 137295886
(4E)-4-[4-bis(4-methylphenyl)azaniumylidene-2-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-2-[2-(2-ethylhexanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-3-sulfanylidenecyclobutene-1-thiolate
CID 137282401
[4-[3-[4-(dinaphthalen-2-ylamino)-2-[3-(2-ethylhexoxycarbonylamino)propanoylamino]phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-[3-(2-ethylhexoxycarbonylamino)propanoylamino]cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-2-ylazanium
CID 176540321
[(4E)-3-(3-ethylheptanoylamino)-4-[3-[2-(3-ethylheptanoylamino)-4-(4-methyl-N-(4-methylphenyl)anilino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]cyclohexa-2,5-dien-1-ylidene]-bis(4-methylphenyl)azanium
CID 140934740
2-ethyl-N-naphthalen-1-ylhexanamide
CID 3580350
N-[2-[3-[4-[4-[2,6-bis(2-methylpropoxy)phenyl]-N-[4-[2,6-bis(2-methylpropoxy)phenyl]-2-methylphenyl]-2-methylanilino]-2-(2-ethylhexanoylamino)phenyl]-2,4-dihydroxycyclobuta-1,3-dien-1-yl]-5-[N-[4-[2,6-bis(2-methylpropoxy)phenyl]-2-methylphenyl]-4-[2-ethoxy-6-(2-methylpropoxy)phenyl]-2-methylanilino]phenyl]-2-ethylhexanamide
CID 164995772
(2,4-dimethylphenyl)-[(4Z)-4-[3-[4-(N-(2,4-dimethylphenyl)-2,4-dimethylanilino)-2-(2-ethylhexanoylamino)phenyl]-2,4-dihydroxycyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-(4-methylphenyl)azanium
CID 137295881
[7-(2-ethylhexanoylamino)-6-[3-[3-(2-ethylhexanoylamino)-6-(4-methyl-N-(4-methylphenyl)anilino)naphthalen-2-yl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]naphthalen-2-ylidene]-bis(4-methylphenyl)azanium
CID 159125143
2,4-bis[2-(2-ethylhexanoylamino)-4-[4-(2-phenylphenyl)-N-[4-(2-phenylphenyl)phenyl]anilino]phenyl]cyclobutane-1,3-diolate
CID 164756152

Frequently Asked Questions

What is the IUPAC name of [(4E)-4-[3-[4-(dinaphthalen-1-ylamino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-1-ylphosphanium?
The IUPAC name of [(4E)-4-[3-[4-(dinaphthalen-1-ylamino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-1-ylphosphanium (CID 137296013) is [(4E)-4-[3-[4-(dinaphthalen-1-ylamino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-1-ylphosphanium.
What is the SMILES notation for [(4E)-4-[3-[4-(dinaphthalen-1-ylamino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-1-ylphosphanium?
The canonical SMILES for [(4E)-4-[3-[4-(dinaphthalen-1-ylamino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-1-ylphosphanium is CCCCC(CC)C(=O)NC1=CC(=[P+](c2cccc3ccccc23)c2cccc3ccccc23)C=C/C1=C1\C(=O)C(c2ccc(N(c3cccc4ccccc34)c3cccc4ccccc34)cc2NC(=O)C(CC)CCCC)=C1O.
What is the InChIKey of [(4E)-4-[3-[4-(dinaphthalen-1-ylamino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-1-ylphosphanium?
The InChIKey is MKLVMZUVJZFIIT-UHFFFAOYSA-O. The full InChI is InChI=1S/C72H66N3O4P/c1-5-9-23-47(7-3)71(78)73-61-45-53(75(63-37-19-29-49-25-11-15-33-55(49)63)64-38-20-30-50-26-12-16-34-56(50)64)41-43-59(61)67-69(76)68(70(67)77)60-44-42-54(46-62(60)74-72(79)48(8-4)24-10-6-2)80(65-39-21-31-51-27-13-17-35-57(51)65)66-40-22-32-52-28-14-18-36-58(52)66/h11-22,25-48H,5-10,23-24H2,1-4H3,(H2-,73,74,76,77,78,79)/p+1.
What are the key properties of [(4E)-4-[3-[4-(dinaphthalen-1-ylamino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-1-ylphosphanium?
[(4E)-4-[3-[4-(dinaphthalen-1-ylamino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-1-ylphosphanium has a molecular weight of 1069.32 g/mol, XLogP of 17.16, 18 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-4-[3-[4-(dinaphthalen-1-ylamino)-2-(2-ethylhexanoylamino)phenyl]-2-hydroxy-4-oxocyclobut-2-en-1-ylidene]-3-(2-ethylhexanoylamino)cyclohexa-2,5-dien-1-ylidene]-dinaphthalen-1-ylphosphanium is sourced from PubChem (CID 137296013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).