2,3,6,7-tetrakis-decoxy-1,5-bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecoxy]anthracene-9,10-dione

C174H276O20 — CID 102283831

IUPAC2,3,6,7-tetrakis-decoxy-1,5-bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecoxy]anthracene-9,10-dione
SMILESCCCCCCCCCCOc1cc2c(c(OCCCCCCCCCCCCOc3cc4c5cc(OCCCCCC)c(OCCCCCC)cc5c5cc(OCCCCCC)c(OCCCCCC)cc5c4cc3OCCCCCC)c1OCCCCCCCCCC)C(=O)c1cc(OCCCCCCCCCC)c(OCCCCCCCCCC)c(OCCCCCCCCCCCCOc3cc4c5cc(OCCCCCC)c(OCCCCCC)cc5c5cc(OCCCCCC)c(OCCCCCC)cc5c4cc3OCCCCCC)c1C2=O
InChIInChI=1S/C174H276O20/c1-15-29-43-57-61-73-83-101-119-189-165-137-151-167(173(171(165)191-121-103-85-75-63-59-45-31-17-3)193-123-105-87-79-71-67-65-69-77-81-99-117-187-163-135-149-145-131-159(183-113-95-53-39-25-11)155(179-109-91-49-35-21-7)127-141(145)139-125-153(177-107-89-47-33-19-5)157(181-111-93-51-37-23-9)129-143(139)147(149)133-161(163)185-115-97-55-41-27-13)170(176)152-138-166(190-120-102-84-74-62-58-44-30-16-2)172(192-122-104-86-76-64-60-46-32-18-4)174(168(152)169(151)175)194-124-106-88-80-72-68-66-70-78-82-100-118-188-164-136-150-146-132-160(184-114-96-54-40-26-12)156(180-110-92-50-36-22-8)128-142(146)140-126-154(178-108-90-48-34-20-6)158(182-112-94-52-38-24-10)130-144(140)148(150)134-162(164)186-116-98-56-42-28-14/h125-138H,15-124H2,1-14H3
InChIKeyNKRCYDDPLJCEMZ-UHFFFAOYSA-N
MW2688.10 g/mol
LogP53.77
Rot. Bonds130

About 2,3,6,7-tetrakis-decoxy-1,5-bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecoxy]anthracene-9,10-dione

2,3,6,7-tetrakis-decoxy-1,5-bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecoxy]anthracene-9,10-dione (PubChem CID 102283831) has the molecular formula C174H276O20 and a molecular weight of 2688.10 g/mol. Its IUPAC name is 2,3,6,7-tetrakis-decoxy-1,5-bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecoxy]anthracene-9,10-dione.

Molecular Properties

Compound Name2,3,6,7-tetrakis-decoxy-1,5-bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecoxy]anthracene-9,10-dione
PubChem CID102283831
Molecular FormulaC174H276O20
Molecular Weight2688.10 g/mol
Exact Mass2686.06
IUPAC Name2,3,6,7-tetrakis-decoxy-1,5-bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecoxy]anthracene-9,10-dione
SMILESCCCCCCCCCCOc1cc2c(c(OCCCCCCCCCCCCOc3cc4c5cc(OCCCCCC)c(OCCCCCC)cc5c5cc(OCCCCCC)c(OCCCCCC)cc5c4cc3OCCCCCC)c1OCCCCCCCCCC)C(=O)c1cc(OCCCCCCCCCC)c(OCCCCCCCCCC)c(OCCCCCCCCCCCCOc3cc4c5cc(OCCCCCC)c(OCCCCCC)cc5c5cc(OCCCCCC)c(OCCCCCC)cc5c4cc3OCCCCCC)c1C2=O
InChIInChI=1S/C174H276O20/c1-15-29-43-57-61-73-83-101-119-189-165-137-151-167(173(171(165)191-121-103-85-75-63-59-45-31-17-3)193-123-105-87-79-71-67-65-69-77-81-99-117-187-163-135-149-145-131-159(183-113-95-53-39-25-11)155(179-109-91-49-35-21-7)127-141(145)139-125-153(177-107-89-47-33-19-5)157(181-111-93-51-37-23-9)129-143(139)147(149)133-161(163)185-115-97-55-41-27-13)170(176)152-138-166(190-120-102-84-74-62-58-44-30-16-2)172(192-122-104-86-76-64-60-46-32-18-4)174(168(152)169(151)175)194-124-106-88-80-72-68-66-70-78-82-100-118-188-164-136-150-146-132-160(184-114-96-54-40-26-12)156(180-110-92-50-36-22-8)128-142(146)140-126-154(178-108-90-48-34-20-6)158(182-112-94-52-38-24-10)130-144(140)148(150)134-162(164)186-116-98-56-42-28-14/h125-138H,15-124H2,1-14H3
InChIKeyNKRCYDDPLJCEMZ-UHFFFAOYSA-N
XLogP53.77
TPSA200.28 Ų
H-Bond Donors
H-Bond Acceptors20
Rotatable Bonds130
Heavy Atoms194
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002688.10
LogP ≤ 553.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 2,3,6,7-tetrakis-decoxy-1,5-bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecoxy]anthracene-9,10-dione with MolForge

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Related Compounds

2,3,6,7-tetrakis-decoxy-1,5-bis(3-methylbutoxy)anthracene-9,10-dione
CID 102103950
1,5-di(nonoxy)-2,3,6,7-tetrakis(phenylmethoxy)anthracene-9,10-dione
CID 101100958
2,3,6,7,10-pentahexoxy-11-[7-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxyheptoxy]triphenylene
CID 100981967
2-dodecoxy-3,6,7,10,11-pentahexoxytriphenylene
CID 86225228
4-[4-[4-(2,3,5,6,7-pentakis-decoxy-9,10-dioxoanthracen-1-yl)oxybutoxy]phenyl]benzonitrile
CID 102448963
1,2,3,6,7,10,11-heptaoctoxytriphenylene
CID 102010949
1-hexoxy-5-[(4-nitrophenyl)methoxy]-2,3,6,7-tetrapentoxyanthracene-9,10-dione
CID 102016366
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
2,3-dibutoxy-6,7,10,11-tetrakis-decoxytriphenylene
CID 86203884
4,5,9,10,15,16,20,21-octaheptoxyhexacyclo[10.10.2.02,7.08,24.013,18.019,23]tetracosa-1(22),2,4,6,8(24),9,11,13,15,17,19(23),20-dodecaene
CID 100946508
2,6,10-tripentoxy-3,7,11-tripropoxytriphenylene
CID 101030004
2,3,6,7,11,12-hexahexoxybenzo[b]triphenylene
CID 132991294

Frequently Asked Questions

What is the IUPAC name of 2,3,6,7-tetrakis-decoxy-1,5-bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecoxy]anthracene-9,10-dione?
The IUPAC name of 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) is 2,3,6,7-tetrakis-decoxy-1,5-bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecoxy]anthracene-9,10-dione.
What is the SMILES notation for 2,3,6,7-tetrakis-decoxy-1,5-bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecoxy]anthracene-9,10-dione?
The canonical SMILES for 2,3,6,7-tetrakis-decoxy-1,5-bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecoxy]anthracene-9,10-dione is CCCCCCCCCCOc1cc2c(c(OCCCCCCCCCCCCOc3cc4c5cc(OCCCCCC)c(OCCCCCC)cc5c5cc(OCCCCCC)c(OCCCCCC)cc5c4cc3OCCCCCC)c1OCCCCCCCCCC)C(=O)c1cc(OCCCCCCCCCC)c(OCCCCCCCCCC)c(OCCCCCCCCCCCCOc3cc4c5cc(OCCCCCC)c(OCCCCCC)cc5c5cc(OCCCCCC)c(OCCCCCC)cc5c4cc3OCCCCCC)c1C2=O.
What is the InChIKey of 2,3,6,7-tetrakis-decoxy-1,5-bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecoxy]anthracene-9,10-dione?
The InChIKey is NKRCYDDPLJCEMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C174H276O20/c1-15-29-43-57-61-73-83-101-119-189-165-137-151-167(173(171(165)191-121-103-85-75-63-59-45-31-17-3)193-123-105-87-79-71-67-65-69-77-81-99-117-187-163-135-149-145-131-159(183-113-95-53-39-25-11)155(179-109-91-49-35-21-7)127-141(145)139-125-153(177-107-89-47-33-19-5)157(181-111-93-51-37-23-9)129-143(139)147(149)133-161(163)185-115-97-55-41-27-13)170(176)152-138-166(190-120-102-84-74-62-58-44-30-16-2)172(192-122-104-86-76-64-60-46-32-18-4)174(168(152)169(151)175)194-124-106-88-80-72-68-66-70-78-82-100-118-188-164-136-150-146-132-160(184-114-96-54-40-26-12)156(180-110-92-50-36-22-8)128-142(146)140-126-154(178-108-90-48-34-20-6)158(182-112-94-52-38-24-10)130-144(140)148(150)134-162(164)186-116-98-56-42-28-14/h125-138H,15-124H2,1-14H3.
What are the key properties of 2,3,6,7-tetrakis-decoxy-1,5-bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecoxy]anthracene-9,10-dione?
2,3,6,7-tetrakis-decoxy-1,5-bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecoxy]anthracene-9,10-dione has a molecular weight of 2688.10 g/mol, XLogP of 53.77, 130 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,6,7-tetrakis-decoxy-1,5-bis[12-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxydodecoxy]anthracene-9,10-dione is sourced from PubChem (CID 102283831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).