4-[4-[12-[4-[2,6-bis(3,4-dioctoxyphenyl)pyrylium-4-yl]phenoxy]dodecoxy]phenyl]-2,6-bis(3,4-dioctoxyphenyl)pyrylium

C122H184O12+2 — CID 101029949

IUPAC4-[4-[12-[4-[2,6-bis(3,4-dioctoxyphenyl)pyrylium-4-yl]phenoxy]dodecoxy]phenyl]-2,6-bis(3,4-dioctoxyphenyl)pyrylium
SMILESCCCCCCCCOc1ccc(-c2cc(-c3ccc(OCCCCCCCCCCCCOc4ccc(-c5cc(-c6ccc(OCCCCCCCC)c(OCCCCCCCC)c6)[o+]c(-c6ccc(OCCCCCCCC)c(OCCCCCCCC)c6)c5)cc4)cc3)cc(-c3ccc(OCCCCCCCC)c(OCCCCCCCC)c3)[o+]2)cc1OCCCCCCCC
InChIInChI=1S/C122H184O12/c1-9-17-25-33-47-59-85-125-111-79-71-103(93-119(111)129-89-63-51-37-29-21-13-5)115-97-107(98-116(133-115)104-72-80-112(126-86-60-48-34-26-18-10-2)120(94-104)130-90-64-52-38-30-22-14-6)101-67-75-109(76-68-101)123-83-57-55-45-43-41-42-44-46-56-58-84-124-110-77-69-102(70-78-110)108-99-117(105-73-81-113(127-87-61-49-35-27-19-11-3)121(95-105)131-91-65-53-39-31-23-15-7)134-118(100-108)106-74-82-114(128-88-62-50-36-28-20-12-4)122(96-106)132-92-66-54-40-32-24-16-8/h67-82,93-100H,9-66,83-92H2,1-8H3/q+2
InChIKeyNXCFSCSTGOHPGA-UHFFFAOYSA-N
MW1842.80 g/mol
LogP38.71
Rot. Bonds85

About 4-[4-[12-[4-[2,6-bis(3,4-dioctoxyphenyl)pyrylium-4-yl]phenoxy]dodecoxy]phenyl]-2,6-bis(3,4-dioctoxyphenyl)pyrylium

4-[4-[12-[4-[2,6-bis(3,4-dioctoxyphenyl)pyrylium-4-yl]phenoxy]dodecoxy]phenyl]-2,6-bis(3,4-dioctoxyphenyl)pyrylium (PubChem CID 101029949) has the molecular formula C122H184O12+2 and a molecular weight of 1842.80 g/mol. Its IUPAC name is 4-[4-[12-[4-[2,6-bis(3,4-dioctoxyphenyl)pyrylium-4-yl]phenoxy]dodecoxy]phenyl]-2,6-bis(3,4-dioctoxyphenyl)pyrylium.

Molecular Properties

Compound Name4-[4-[12-[4-[2,6-bis(3,4-dioctoxyphenyl)pyrylium-4-yl]phenoxy]dodecoxy]phenyl]-2,6-bis(3,4-dioctoxyphenyl)pyrylium
PubChem CID101029949
Molecular FormulaC122H184O12+2
Molecular Weight1842.80 g/mol
Exact Mass1841.38
IUPAC Name4-[4-[12-[4-[2,6-bis(3,4-dioctoxyphenyl)pyrylium-4-yl]phenoxy]dodecoxy]phenyl]-2,6-bis(3,4-dioctoxyphenyl)pyrylium
SMILESCCCCCCCCOc1ccc(-c2cc(-c3ccc(OCCCCCCCCCCCCOc4ccc(-c5cc(-c6ccc(OCCCCCCCC)c(OCCCCCCCC)c6)[o+]c(-c6ccc(OCCCCCCCC)c(OCCCCCCCC)c6)c5)cc4)cc3)cc(-c3ccc(OCCCCCCCC)c(OCCCCCCCC)c3)[o+]2)cc1OCCCCCCCC
InChIInChI=1S/C122H184O12/c1-9-17-25-33-47-59-85-125-111-79-71-103(93-119(111)129-89-63-51-37-29-21-13-5)115-97-107(98-116(133-115)104-72-80-112(126-86-60-48-34-26-18-10-2)120(94-104)130-90-64-52-38-30-22-14-6)101-67-75-109(76-68-101)123-83-57-55-45-43-41-42-44-46-56-58-84-124-110-77-69-102(70-78-110)108-99-117(105-73-81-113(127-87-61-49-35-27-19-11-3)121(95-105)131-91-65-53-39-31-23-15-7)134-118(100-108)106-74-82-114(128-88-62-50-36-28-20-12-4)122(96-106)132-92-66-54-40-32-24-16-8/h67-82,93-100H,9-66,83-92H2,1-8H3/q+2
InChIKeyNXCFSCSTGOHPGA-UHFFFAOYSA-N
XLogP38.71
TPSA114.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds85
Heavy Atoms134
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001842.80
LogP ≤ 538.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-[4-[12-[4-[2,6-bis(3,4-dioctoxyphenyl)pyrylium-4-yl]phenoxy]dodecoxy]phenyl]-2,6-bis(3,4-dioctoxyphenyl)pyrylium with MolForge

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Related Compounds

2,4-bis(4-decoxyphenyl)-6-methylpyrylium
CID 4582686
2-methoxy-1-octadecoxy-4-[4-(4-octadecoxyphenyl)phenyl]benzene
CID 150766167
2-[4-[4-[3,5-bis[4-[4-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxybutoxy]phenyl]phenyl]phenoxy]butoxy]-3,6,7,10,11-pentahexoxytriphenylene
CID 122385356
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
CID 14937397
4-(3,4-dipentoxyphenyl)-1,2-dipentoxybenzene
CID 11409401
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene
CID 59593849
bis(2,6-bis(4-ethylphenyl)-4-(4-pentoxyphenyl)pyrylium);fluoro(dioxido)borane
CID 88714386
2-fluoro-1-[2-fluoro-4-(4-octoxyphenyl)phenoxy]-4-(4-octoxyphenyl)benzene
CID 56630470
2-(3,4-dipentoxyphenyl)-3,6,7,10,11-pentahexoxytriphenylene
CID 132990482
1-octoxy-4-(4-octoxyphenyl)-2-(trifluoromethyl)benzene
CID 139992979

Frequently Asked Questions

What is the IUPAC name of 4-[4-[12-[4-[2,6-bis(3,4-dioctoxyphenyl)pyrylium-4-yl]phenoxy]dodecoxy]phenyl]-2,6-bis(3,4-dioctoxyphenyl)pyrylium?
The IUPAC name of 4-[4-[12-[4-[2,6-bis(3,4-dioctoxyphenyl)pyrylium-4-yl]phenoxy]dodecoxy]phenyl]-2,6-bis(3,4-dioctoxyphenyl)pyrylium (CID 101029949) is 4-[4-[12-[4-[2,6-bis(3,4-dioctoxyphenyl)pyrylium-4-yl]phenoxy]dodecoxy]phenyl]-2,6-bis(3,4-dioctoxyphenyl)pyrylium.
What is the SMILES notation for 4-[4-[12-[4-[2,6-bis(3,4-dioctoxyphenyl)pyrylium-4-yl]phenoxy]dodecoxy]phenyl]-2,6-bis(3,4-dioctoxyphenyl)pyrylium?
The canonical SMILES for 4-[4-[12-[4-[2,6-bis(3,4-dioctoxyphenyl)pyrylium-4-yl]phenoxy]dodecoxy]phenyl]-2,6-bis(3,4-dioctoxyphenyl)pyrylium is CCCCCCCCOc1ccc(-c2cc(-c3ccc(OCCCCCCCCCCCCOc4ccc(-c5cc(-c6ccc(OCCCCCCCC)c(OCCCCCCCC)c6)[o+]c(-c6ccc(OCCCCCCCC)c(OCCCCCCCC)c6)c5)cc4)cc3)cc(-c3ccc(OCCCCCCCC)c(OCCCCCCCC)c3)[o+]2)cc1OCCCCCCCC.
What is the InChIKey of 4-[4-[12-[4-[2,6-bis(3,4-dioctoxyphenyl)pyrylium-4-yl]phenoxy]dodecoxy]phenyl]-2,6-bis(3,4-dioctoxyphenyl)pyrylium?
The InChIKey is NXCFSCSTGOHPGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C122H184O12/c1-9-17-25-33-47-59-85-125-111-79-71-103(93-119(111)129-89-63-51-37-29-21-13-5)115-97-107(98-116(133-115)104-72-80-112(126-86-60-48-34-26-18-10-2)120(94-104)130-90-64-52-38-30-22-14-6)101-67-75-109(76-68-101)123-83-57-55-45-43-41-42-44-46-56-58-84-124-110-77-69-102(70-78-110)108-99-117(105-73-81-113(127-87-61-49-35-27-19-11-3)121(95-105)131-91-65-53-39-31-23-15-7)134-118(100-108)106-74-82-114(128-88-62-50-36-28-20-12-4)122(96-106)132-92-66-54-40-32-24-16-8/h67-82,93-100H,9-66,83-92H2,1-8H3/q+2.
What are the key properties of 4-[4-[12-[4-[2,6-bis(3,4-dioctoxyphenyl)pyrylium-4-yl]phenoxy]dodecoxy]phenyl]-2,6-bis(3,4-dioctoxyphenyl)pyrylium?
4-[4-[12-[4-[2,6-bis(3,4-dioctoxyphenyl)pyrylium-4-yl]phenoxy]dodecoxy]phenyl]-2,6-bis(3,4-dioctoxyphenyl)pyrylium has a molecular weight of 1842.80 g/mol, XLogP of 38.71, 85 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[12-[4-[2,6-bis(3,4-dioctoxyphenyl)pyrylium-4-yl]phenoxy]dodecoxy]phenyl]-2,6-bis(3,4-dioctoxyphenyl)pyrylium is sourced from PubChem (CID 101029949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).