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

C180H252O21 — CID 122385356

IUPAC2-[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
SMILESCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCOc4ccc(-c5cc(-c6ccc(OCCCCOc7cc8c9cc(OCCCCCC)c(OCCCCCC)cc9c9cc(OCCCCCC)c(OCCCCCC)cc9c8cc7OCCCCCC)cc6)cc(-c6ccc(OCCCCOc7cc8c9cc(OCCCCCC)c(OCCCCCC)cc9c9cc(OCCCCCC)c(OCCCCCC)cc9c8cc7OCCCCCC)cc6)c5)cc4)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C180H252O21/c1-16-31-46-61-97-184-163-118-145-148-121-166(187-100-64-49-34-19-4)172(193-106-70-55-40-25-10)127-154(148)160-133-178(175(196-109-73-58-43-28-13)130-157(160)151(145)124-169(163)190-103-67-52-37-22-7)199-112-79-76-94-181-142-88-82-136(83-89-142)139-115-140(137-84-90-143(91-85-137)182-95-77-80-113-200-179-134-161-155-128-173(194-107-71-56-41-26-11)167(188-101-65-50-35-20-5)122-149(155)146-119-164(185-98-62-47-32-17-2)170(191-104-68-53-38-23-8)125-152(146)158(161)131-176(179)197-110-74-59-44-29-14)117-141(116-139)138-86-92-144(93-87-138)183-96-78-81-114-201-180-135-162-156-129-174(195-108-72-57-42-27-12)168(189-102-66-51-36-21-6)123-150(156)147-120-165(186-99-63-48-33-18-3)171(192-105-69-54-39-24-9)126-153(147)159(162)132-177(180)198-111-75-60-45-30-15/h82-93,115-135H,16-81,94-114H2,1-15H3
InChIKeyBOBFRFRCYCYRPC-UHFFFAOYSA-N
MW2751.97 g/mol
LogP53.17
Rot. Bonds114

About 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

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 (PubChem CID 122385356) has the molecular formula C180H252O21 and a molecular weight of 2751.97 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID122385356
Molecular FormulaC180H252O21
Molecular Weight2751.97 g/mol
Exact Mass2749.87
IUPAC Name2-[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
SMILESCCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCOc4ccc(-c5cc(-c6ccc(OCCCCOc7cc8c9cc(OCCCCCC)c(OCCCCCC)cc9c9cc(OCCCCCC)c(OCCCCCC)cc9c8cc7OCCCCCC)cc6)cc(-c6ccc(OCCCCOc7cc8c9cc(OCCCCCC)c(OCCCCCC)cc9c9cc(OCCCCCC)c(OCCCCCC)cc9c8cc7OCCCCCC)cc6)c5)cc4)c(OCCCCCC)cc3c2cc1OCCCCCC
InChIInChI=1S/C180H252O21/c1-16-31-46-61-97-184-163-118-145-148-121-166(187-100-64-49-34-19-4)172(193-106-70-55-40-25-10)127-154(148)160-133-178(175(196-109-73-58-43-28-13)130-157(160)151(145)124-169(163)190-103-67-52-37-22-7)199-112-79-76-94-181-142-88-82-136(83-89-142)139-115-140(137-84-90-143(91-85-137)182-95-77-80-113-200-179-134-161-155-128-173(194-107-71-56-41-26-11)167(188-101-65-50-35-20-5)122-149(155)146-119-164(185-98-62-47-32-17-2)170(191-104-68-53-38-23-8)125-152(146)158(161)131-176(179)197-110-74-59-44-29-14)117-141(116-139)138-86-92-144(93-87-138)183-96-78-81-114-201-180-135-162-156-129-174(195-108-72-57-42-27-12)168(189-102-66-51-36-21-6)123-150(156)147-120-165(186-99-63-48-33-18-3)171(192-105-69-54-39-24-9)126-153(147)159(162)132-177(180)198-111-75-60-45-30-15/h82-93,115-135H,16-81,94-114H2,1-15H3
InChIKeyBOBFRFRCYCYRPC-UHFFFAOYSA-N
XLogP53.17
TPSA193.83 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds114
Heavy Atoms201
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002751.97
LogP ≤ 553.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
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
5-[[4-[3,5-bis[4-[(3,4,5-trihexoxyphenyl)methoxy]phenyl]phenyl]phenoxy]methyl]-1,2,3-trihexoxybenzene
CID 102393948
2,3,6,7,10-pentahexoxy-11-[3-(3,6,7,10,11-pentahexoxytriphenylen-2-yl)oxypropoxy]triphenylene
CID 100981965
4-[6-(3,6,7,10,11-pentapentoxytriphenylen-2-yl)oxyhexoxy]benzaldehyde
CID 102190987
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
1-dodecoxy-4-[4-(4-dodecoxyphenyl)phenyl]-2-methylbenzene
CID 59593849
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCOc1cc2c3cc(OCCCCCC)c(OCCCCCC)cc3c3cc(OCCCCOc4ccc(-c5cc(-c6ccc(OCCCCOc7cc8c9cc(OCCCCCC)c(OCCCCCC)cc9c9cc(OCCCCCC)c(OCCCCCC)cc9c8cc7OCCCCCC)cc6)cc(-c6ccc(OCCCCOc7cc8c9cc(OCCCCCC)c(OCCCCCC)cc9c9cc(OCCCCCC)c(OCCCCCC)cc9c8cc7OCCCCCC)cc6)c5)cc4)c(OCCCCCC)cc3c2cc1OCCCCCC.
What is the InChIKey of 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?
The InChIKey is BOBFRFRCYCYRPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C180H252O21/c1-16-31-46-61-97-184-163-118-145-148-121-166(187-100-64-49-34-19-4)172(193-106-70-55-40-25-10)127-154(148)160-133-178(175(196-109-73-58-43-28-13)130-157(160)151(145)124-169(163)190-103-67-52-37-22-7)199-112-79-76-94-181-142-88-82-136(83-89-142)139-115-140(137-84-90-143(91-85-137)182-95-77-80-113-200-179-134-161-155-128-173(194-107-71-56-41-26-11)167(188-101-65-50-35-20-5)122-149(155)146-119-164(185-98-62-47-32-17-2)170(191-104-68-53-38-23-8)125-152(146)158(161)131-176(179)197-110-74-59-44-29-14)117-141(116-139)138-86-92-144(93-87-138)183-96-78-81-114-201-180-135-162-156-129-174(195-108-72-57-42-27-12)168(189-102-66-51-36-21-6)123-150(156)147-120-165(186-99-63-48-33-18-3)171(192-105-69-54-39-24-9)126-153(147)159(162)132-177(180)198-111-75-60-45-30-15/h82-93,115-135H,16-81,94-114H2,1-15H3.
What are the key properties of 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?
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 has a molecular weight of 2751.97 g/mol, XLogP of 53.17, 114 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 122385356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).