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

C126H178O12 — CID 102108583

IUPAC6,11-bis[4-[4-(3,4,5-tridodecoxyphenoxy)phenyl]phenoxy]tetracene-5,12-dione
SMILESCCCCCCCCCCCCOc1cc(Oc2ccc(-c3ccc(Oc4c5c(c(Oc6ccc(-c7ccc(Oc8cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c8)cc7)cc6)c6ccccc46)C(=O)c4ccccc4C5=O)cc3)cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C126H178O12/c1-7-13-19-25-31-37-43-49-55-65-91-129-115-97-109(98-116(130-92-66-56-50-44-38-32-26-20-14-8-2)125(115)133-95-69-59-53-47-41-35-29-23-17-11-5)135-105-83-75-101(76-84-105)103-79-87-107(88-80-103)137-123-113-73-63-64-74-114(113)124(120-119(123)121(127)111-71-61-62-72-112(111)122(120)128)138-108-89-81-104(82-90-108)102-77-85-106(86-78-102)136-110-99-117(131-93-67-57-51-45-39-33-27-21-15-9-3)126(134-96-70-60-54-48-42-36-30-24-18-12-6)118(100-110)132-94-68-58-52-46-40-34-28-22-16-10-4/h61-64,71-90,97-100H,7-60,65-70,91-96H2,1-6H3
InChIKeyAIRAWNWRLWSVKX-UHFFFAOYSA-N
MW1884.80 g/mol
LogP39.92
Rot. Bonds82

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

6,11-bis[4-[4-(3,4,5-tridodecoxyphenoxy)phenyl]phenoxy]tetracene-5,12-dione (PubChem CID 102108583) has the molecular formula C126H178O12 and a molecular weight of 1884.80 g/mol. Its IUPAC name is 6,11-bis[4-[4-(3,4,5-tridodecoxyphenoxy)phenyl]phenoxy]tetracene-5,12-dione.

Molecular Properties

Compound Name6,11-bis[4-[4-(3,4,5-tridodecoxyphenoxy)phenyl]phenoxy]tetracene-5,12-dione
PubChem CID102108583
Molecular FormulaC126H178O12
Molecular Weight1884.80 g/mol
Exact Mass1883.33
IUPAC Name6,11-bis[4-[4-(3,4,5-tridodecoxyphenoxy)phenyl]phenoxy]tetracene-5,12-dione
SMILESCCCCCCCCCCCCOc1cc(Oc2ccc(-c3ccc(Oc4c5c(c(Oc6ccc(-c7ccc(Oc8cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c8)cc7)cc6)c6ccccc46)C(=O)c4ccccc4C5=O)cc3)cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC
InChIInChI=1S/C126H178O12/c1-7-13-19-25-31-37-43-49-55-65-91-129-115-97-109(98-116(130-92-66-56-50-44-38-32-26-20-14-8-2)125(115)133-95-69-59-53-47-41-35-29-23-17-11-5)135-105-83-75-101(76-84-105)103-79-87-107(88-80-103)137-123-113-73-63-64-74-114(113)124(120-119(123)121(127)111-71-61-62-72-112(111)122(120)128)138-108-89-81-104(82-90-108)102-77-85-106(86-78-102)136-110-99-117(131-93-67-57-51-45-39-33-27-21-15-9-3)126(134-96-70-60-54-48-42-36-30-24-18-12-6)118(100-110)132-94-68-58-52-46-40-34-28-22-16-10-4/h61-64,71-90,97-100H,7-60,65-70,91-96H2,1-6H3
InChIKeyAIRAWNWRLWSVKX-UHFFFAOYSA-N
XLogP39.92
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds82
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001884.80
LogP ≤ 539.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

6,11-bis[4-[4-[(3,4,5-tridodecylphenyl)methoxy]phenyl]phenoxy]tetracene-5,12-dione
CID 177460145
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CID 102448963
1,5-di(pentadecoxy)anthracene-9,10-dione
CID 132915778
4-decoxy-1,2-dihydroxyanthracene-9,10-dione
CID 134215182
5-[[4-[3,5-bis[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-trihexoxybenzene
CID 102393948
[4-[4-[4-[4-(3,4,5-tridodecoxybenzoyl)oxyphenyl]phenoxy]carbonylphenyl]phenyl] 3,4,5-tridodecoxybenzoate
CID 101268924
9,10-dibutoxyanthracene;9,10-dipentoxyanthracene
CID 159695719
9,10-dioctoxyanthracene
CID 21304201
2,3,6,7-tetrakis-decoxy-1,5-bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecoxy]anthracene-9,10-dione
CID 102283831
1-amino-2-decoxy-4-hydroxyanthracene-9,10-dione
CID 90068747
3,4-dihexoxynaphthalen-1-ol
CID 19873008
2,3-dihexadecoxytetracene-5,12-dione
CID 86042647

Frequently Asked Questions

What is the IUPAC name of 6,11-bis[4-[4-(3,4,5-tridodecoxyphenoxy)phenyl]phenoxy]tetracene-5,12-dione?
The IUPAC name of 6,11-bis[4-[4-(3,4,5-tridodecoxyphenoxy)phenyl]phenoxy]tetracene-5,12-dione (CID 102108583) is 6,11-bis[4-[4-(3,4,5-tridodecoxyphenoxy)phenyl]phenoxy]tetracene-5,12-dione.
What is the SMILES notation for 6,11-bis[4-[4-(3,4,5-tridodecoxyphenoxy)phenyl]phenoxy]tetracene-5,12-dione?
The canonical SMILES for 6,11-bis[4-[4-(3,4,5-tridodecoxyphenoxy)phenyl]phenoxy]tetracene-5,12-dione is CCCCCCCCCCCCOc1cc(Oc2ccc(-c3ccc(Oc4c5c(c(Oc6ccc(-c7ccc(Oc8cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c8)cc7)cc6)c6ccccc46)C(=O)c4ccccc4C5=O)cc3)cc2)cc(OCCCCCCCCCCCC)c1OCCCCCCCCCCCC.
What is the InChIKey of 6,11-bis[4-[4-(3,4,5-tridodecoxyphenoxy)phenyl]phenoxy]tetracene-5,12-dione?
The InChIKey is AIRAWNWRLWSVKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H178O12/c1-7-13-19-25-31-37-43-49-55-65-91-129-115-97-109(98-116(130-92-66-56-50-44-38-32-26-20-14-8-2)125(115)133-95-69-59-53-47-41-35-29-23-17-11-5)135-105-83-75-101(76-84-105)103-79-87-107(88-80-103)137-123-113-73-63-64-74-114(113)124(120-119(123)121(127)111-71-61-62-72-112(111)122(120)128)138-108-89-81-104(82-90-108)102-77-85-106(86-78-102)136-110-99-117(131-93-67-57-51-45-39-33-27-21-15-9-3)126(134-96-70-60-54-48-42-36-30-24-18-12-6)118(100-110)132-94-68-58-52-46-40-34-28-22-16-10-4/h61-64,71-90,97-100H,7-60,65-70,91-96H2,1-6H3.
What are the key properties of 6,11-bis[4-[4-(3,4,5-tridodecoxyphenoxy)phenyl]phenoxy]tetracene-5,12-dione?
6,11-bis[4-[4-(3,4,5-tridodecoxyphenoxy)phenyl]phenoxy]tetracene-5,12-dione has a molecular weight of 1884.80 g/mol, XLogP of 39.92, 82 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6,11-bis[4-[4-(3,4,5-tridodecoxyphenoxy)phenyl]phenoxy]tetracene-5,12-dione is sourced from PubChem (CID 102108583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).