6,11-bis[4-[4-[(3,4,5-tridodecylphenyl)methoxy]phenyl]phenoxy]tetracene-5,12-dione

C128H182O6 — CID 177460145

About 6,11-bis[4-[4-[(3,4,5-tridodecylphenyl)methoxy]phenyl]phenoxy]tetracene-5,12-dione

6,11-bis[4-[4-[(3,4,5-tridodecylphenyl)methoxy]phenyl]phenoxy]tetracene-5,12-dione (PubChem CID 177460145) has the molecular formula C128H182O6 and a molecular weight of 1816.86 g/mol. Its IUPAC name is 6,11-bis[4-[4-[(3,4,5-tridodecylphenyl)methoxy]phenyl]phenoxy]tetracene-5,12-dione.

Molecular Properties

• Compound Name: 6,11-bis[4-[4-[(3,4,5-tridodecylphenyl)methoxy]phenyl]phenoxy]tetracene-5,12-dione
• PubChem CID: 177460145
• Molecular Formula: C128H182O6
• Molecular Weight: 1816.86 g/mol
• Exact Mass: 1815.39
• IUPAC Name: 6,11-bis[4-[4-[(3,4,5-tridodecylphenyl)methoxy]phenyl]phenoxy]tetracene-5,12-dione
• SMILES: CCCCCCCCCCCCc1cc(COc2ccc(-c3ccc(Oc4c5c(c(Oc6ccc(-c7ccc(OCc8cc(CCCCCCCCCCCC)c(CCCCCCCCCCCC)c(CCCCCCCCCCCC)c8)cc7)cc6)c6ccccc46)C(=O)c4ccccc4C5=O)cc3)cc2)cc(CCCCCCCCCCCC)c1CCCCCCCCCCCC
• InChI: InChI=1S/C128H182O6/c1-7-13-19-25-31-37-43-49-55-61-71-109-97-103(98-110(72-62-56-50-44-38-32-26-20-14-8-2)117(109)75-65-59-53-47-41-35-29-23-17-11-5)101-131-113-89-81-105(82-90-113)107-85-93-115(94-86-107)133-127-121-79-69-70-80-122(121)128(124-123(127)125(129)119-77-67-68-78-120(119)126(124)130)134-116-95-87-108(88-96-116)106-83-91-114(92-84-106)132-102-104-99-111(73-63-57-51-45-39-33-27-21-15-9-3)118(76-66-60-54-48-42-36-30-24-18-12-6)112(100-104)74-64-58-52-46-40-34-28-22-16-10-4/h67-70,77-100H,7-66,71-76,101-102H2,1-6H3
• InChIKey: JSTPZHIVCQTIII-UHFFFAOYSA-N
• XLogP: 40.47
• TPSA: 71.06 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 78
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1816.86
LogP ≤ 5	40.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,11-bis[4-[4-[(3,4,5-tridodecylphenyl)methoxy]phenyl]phenoxy]tetracene-5,12-dione?

The IUPAC name of 6,11-bis[4-[4-[(3,4,5-tridodecylphenyl)methoxy]phenyl]phenoxy]tetracene-5,12-dione (CID 177460145) is 6,11-bis[4-[4-[(3,4,5-tridodecylphenyl)methoxy]phenyl]phenoxy]tetracene-5,12-dione.

What is the SMILES notation for 6,11-bis[4-[4-[(3,4,5-tridodecylphenyl)methoxy]phenyl]phenoxy]tetracene-5,12-dione?

The canonical SMILES for 6,11-bis[4-[4-[(3,4,5-tridodecylphenyl)methoxy]phenyl]phenoxy]tetracene-5,12-dione is CCCCCCCCCCCCc1cc(COc2ccc(-c3ccc(Oc4c5c(c(Oc6ccc(-c7ccc(OCc8cc(CCCCCCCCCCCC)c(CCCCCCCCCCCC)c(CCCCCCCCCCCC)c8)cc7)cc6)c6ccccc46)C(=O)c4ccccc4C5=O)cc3)cc2)cc(CCCCCCCCCCCC)c1CCCCCCCCCCCC.

What is the InChIKey of 6,11-bis[4-[4-[(3,4,5-tridodecylphenyl)methoxy]phenyl]phenoxy]tetracene-5,12-dione?

The InChIKey is JSTPZHIVCQTIII-UHFFFAOYSA-N. The full InChI is InChI=1S/C128H182O6/c1-7-13-19-25-31-37-43-49-55-61-71-109-97-103(98-110(72-62-56-50-44-38-32-26-20-14-8-2)117(109)75-65-59-53-47-41-35-29-23-17-11-5)101-131-113-89-81-105(82-90-113)107-85-93-115(94-86-107)133-127-121-79-69-70-80-122(121)128(124-123(127)125(129)119-77-67-68-78-120(119)126(124)130)134-116-95-87-108(88-96-116)106-83-91-114(92-84-106)132-102-104-99-111(73-63-57-51-45-39-33-27-21-15-9-3)118(76-66-60-54-48-42-36-30-24-18-12-6)112(100-104)74-64-58-52-46-40-34-28-22-16-10-4/h67-70,77-100H,7-66,71-76,101-102H2,1-6H3.

What are the key properties of 6,11-bis[4-[4-[(3,4,5-tridodecylphenyl)methoxy]phenyl]phenoxy]tetracene-5,12-dione?

6,11-bis[4-[4-[(3,4,5-tridodecylphenyl)methoxy]phenyl]phenoxy]tetracene-5,12-dione has a molecular weight of 1816.86 g/mol, XLogP of 40.47, 78 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6,11-bis[4-[4-[(3,4,5-tridodecylphenyl)methoxy]phenyl]phenoxy]tetracene-5,12-dione is sourced from PubChem (CID 177460145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).