dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-(N-(4-methoxyphenyl)anilino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium

C71H79N4O2+ — CID 21360375

About dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-(N-(4-methoxyphenyl)anilino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium

dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-(N-(4-methoxyphenyl)anilino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium (PubChem CID 21360375) has the molecular formula C71H79N4O2+ and a molecular weight of 1020.44 g/mol. Its IUPAC name is dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-(N-(4-methoxyphenyl)anilino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium.

Molecular Properties

• Compound Name: dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-(N-(4-methoxyphenyl)anilino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
• PubChem CID: 21360375
• Molecular Formula: C71H79N4O2+
• Molecular Weight: 1020.44 g/mol
• Exact Mass: 1019.62
• IUPAC Name: dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-(N-(4-methoxyphenyl)anilino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium
• SMILES: CCCCN(CCCC)c1ccc(/C(=C/C=C/C(=C2C=CC(=[N+](CCCC)CCCC)C=C2)c2ccc(N(c3ccccc3)c3ccc(OC)cc3)cc2)c2ccc(N(c3ccccc3)c3ccc(OC)cc3)cc2)cc1
• InChI: InChI=1S/C71H79N4O2/c1-7-11-52-72(53-12-8-2)60-36-28-56(29-37-60)70(58-32-40-64(41-33-58)74(62-22-17-15-18-23-62)66-44-48-68(76-5)49-45-66)26-21-27-71(57-30-38-61(39-31-57)73(54-13-9-3)55-14-10-4)59-34-42-65(43-35-59)75(63-24-19-16-20-25-63)67-46-50-69(77-6)51-47-67/h15-51H,7-14,52-55H2,1-6H3/q+1
• InChIKey: AXRDTZGGVPAFCA-UHFFFAOYSA-N
• XLogP: 18.67
• TPSA: 31.19 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 26
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1020.44
LogP ≤ 5	18.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-(N-(4-methoxyphenyl)anilino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?

The IUPAC name of dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-(N-(4-methoxyphenyl)anilino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium (CID 21360375) is dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-(N-(4-methoxyphenyl)anilino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium.

What is the SMILES notation for dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-(N-(4-methoxyphenyl)anilino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?

The canonical SMILES for dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-(N-(4-methoxyphenyl)anilino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium is CCCCN(CCCC)c1ccc(/C(=C/C=C/C(=C2C=CC(=[N+](CCCC)CCCC)C=C2)c2ccc(N(c3ccccc3)c3ccc(OC)cc3)cc2)c2ccc(N(c3ccccc3)c3ccc(OC)cc3)cc2)cc1.

What is the InChIKey of dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-(N-(4-methoxyphenyl)anilino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?

The InChIKey is AXRDTZGGVPAFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H79N4O2/c1-7-11-52-72(53-12-8-2)60-36-28-56(29-37-60)70(58-32-40-64(41-33-58)74(62-22-17-15-18-23-62)66-44-48-68(76-5)49-45-66)26-21-27-71(57-30-38-61(39-31-57)73(54-13-9-3)55-14-10-4)59-34-42-65(43-35-59)75(63-24-19-16-20-25-63)67-46-50-69(77-6)51-47-67/h15-51H,7-14,52-55H2,1-6H3/q+1.

What are the key properties of dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-(N-(4-methoxyphenyl)anilino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium?

dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-(N-(4-methoxyphenyl)anilino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium has a molecular weight of 1020.44 g/mol, XLogP of 18.67, 26 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dibutyl-[4-[(2E,4Z)-5-[4-(dibutylamino)phenyl]-1,5-bis[4-(N-(4-methoxyphenyl)anilino)phenyl]penta-2,4-dienylidene]cyclohexa-2,5-dien-1-ylidene]azanium is sourced from PubChem (CID 21360375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).