6,7,14,15,22,23-hexakis(pentacosa-12,14-diynoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne

C174H264O6 — CID 102136580

IUPAC6,7,14,15,22,23-hexakis(pentacosa-12,14-diynoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne
SMILESCCCCCCCCCCC#CC#CCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCC#CC#CCCCCCCCCCC)C#Cc1cc(OCCCCCCCCCCCC#CC#CCCCCCCCCCC)c(OCCCCCCCCCCCC#CC#CCCCCCCCCCC)cc1C#Cc1cc(OCCCCCCCCCCCC#CC#CCCCCCCCCCC)c(OCCCCCCCCCCCC#CC#CCCCCCCCCCC)cc1C#C2
InChIInChI=1S/C174H264O6/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-97-103-109-115-121-127-133-139-151-175-169-157-163-145-146-165-159-171(177-153-141-135-129-123-117-111-105-99-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)173(179-155-143-137-131-125-119-113-107-101-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)161-167(165)149-150-168-162-174(180-156-144-138-132-126-120-114-108-102-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)172(178-154-142-136-130-124-118-112-106-100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4)160-166(168)148-147-164(163)158-170(169)176-152-140-134-128-122-116-110-104-98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2/h157-162H,7-60,85-144,151-156H2,1-6H3
InChIKeyBUQQYJCLYBHRBU-UHFFFAOYSA-N
MW2452.02 g/mol
LogP51.10
Rot. Bonds120

About 6,7,14,15,22,23-hexakis(pentacosa-12,14-diynoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne

6,7,14,15,22,23-hexakis(pentacosa-12,14-diynoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne (PubChem CID 102136580) has the molecular formula C174H264O6 and a molecular weight of 2452.02 g/mol. Its IUPAC name is 6,7,14,15,22,23-hexakis(pentacosa-12,14-diynoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne.

Molecular Properties

Compound Name6,7,14,15,22,23-hexakis(pentacosa-12,14-diynoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne
PubChem CID102136580
Molecular FormulaC174H264O6
Molecular Weight2452.02 g/mol
Exact Mass2450.04
IUPAC Name6,7,14,15,22,23-hexakis(pentacosa-12,14-diynoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne
SMILESCCCCCCCCCCC#CC#CCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCC#CC#CCCCCCCCCCC)C#Cc1cc(OCCCCCCCCCCCC#CC#CCCCCCCCCCC)c(OCCCCCCCCCCCC#CC#CCCCCCCCCCC)cc1C#Cc1cc(OCCCCCCCCCCCC#CC#CCCCCCCCCCC)c(OCCCCCCCCCCCC#CC#CCCCCCCCCCC)cc1C#C2
InChIInChI=1S/C174H264O6/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-97-103-109-115-121-127-133-139-151-175-169-157-163-145-146-165-159-171(177-153-141-135-129-123-117-111-105-99-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)173(179-155-143-137-131-125-119-113-107-101-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)161-167(165)149-150-168-162-174(180-156-144-138-132-126-120-114-108-102-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)172(178-154-142-136-130-124-118-112-106-100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4)160-166(168)148-147-164(163)158-170(169)176-152-140-134-128-122-116-110-104-98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2/h157-162H,7-60,85-144,151-156H2,1-6H3
InChIKeyBUQQYJCLYBHRBU-UHFFFAOYSA-N
XLogP51.10
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds120
Heavy Atoms180
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002452.02
LogP ≤ 551.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,7,14,15,22,23-hexakis(pentacosa-12,14-diynoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne with MolForge

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Related Compounds

25-[[7,15,23-tris(methoxymethoxy)-14,22-bis(16-oxopentacosa-12,14-diynoxy)-6-tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triynyl]oxy]pentacosa-11,13-diyn-10-one
CID 132511498
7,15,22-tri(tetradecoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne-6,14,23-triol
CID 177400113
1,2,4,5-tetrakis-decoxybenzene
CID 10556791
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
tetraconta-15,17,19,21,23,25-hexayne
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3,4,5-tridodecoxy-N-[12-[(3,4,5-tridodecoxybenzoyl)amino]dodeca-5,7-diynyl]benzamide
CID 102112474
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
1,4-diheptoxy-2,5-dimethylbenzene
CID 59184182
4-(3,4-dihexoxyphenyl)-1,2-dihexoxybenzene
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1,2-dibromo-4,5-didecoxybenzene
CID 71339465

Frequently Asked Questions

What is the IUPAC name of 6,7,14,15,22,23-hexakis(pentacosa-12,14-diynoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne?
The IUPAC name of 6,7,14,15,22,23-hexakis(pentacosa-12,14-diynoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne (CID 102136580) is 6,7,14,15,22,23-hexakis(pentacosa-12,14-diynoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne.
What is the SMILES notation for 6,7,14,15,22,23-hexakis(pentacosa-12,14-diynoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne?
The canonical SMILES for 6,7,14,15,22,23-hexakis(pentacosa-12,14-diynoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne is CCCCCCCCCCC#CC#CCCCCCCCCCCCOc1cc2c(cc1OCCCCCCCCCCCC#CC#CCCCCCCCCCC)C#Cc1cc(OCCCCCCCCCCCC#CC#CCCCCCCCCCC)c(OCCCCCCCCCCCC#CC#CCCCCCCCCCC)cc1C#Cc1cc(OCCCCCCCCCCCC#CC#CCCCCCCCCCC)c(OCCCCCCCCCCCC#CC#CCCCCCCCCCC)cc1C#C2.
What is the InChIKey of 6,7,14,15,22,23-hexakis(pentacosa-12,14-diynoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne?
The InChIKey is BUQQYJCLYBHRBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C174H264O6/c1-7-13-19-25-31-37-43-49-55-61-67-73-79-85-91-97-103-109-115-121-127-133-139-151-175-169-157-163-145-146-165-159-171(177-153-141-135-129-123-117-111-105-99-93-87-81-75-69-63-57-51-45-39-33-27-21-15-9-3)173(179-155-143-137-131-125-119-113-107-101-95-89-83-77-71-65-59-53-47-41-35-29-23-17-11-5)161-167(165)149-150-168-162-174(180-156-144-138-132-126-120-114-108-102-96-90-84-78-72-66-60-54-48-42-36-30-24-18-12-6)172(178-154-142-136-130-124-118-112-106-100-94-88-82-76-70-64-58-52-46-40-34-28-22-16-10-4)160-166(168)148-147-164(163)158-170(169)176-152-140-134-128-122-116-110-104-98-92-86-80-74-68-62-56-50-44-38-32-26-20-14-8-2/h157-162H,7-60,85-144,151-156H2,1-6H3.
What are the key properties of 6,7,14,15,22,23-hexakis(pentacosa-12,14-diynoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne?
6,7,14,15,22,23-hexakis(pentacosa-12,14-diynoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne has a molecular weight of 2452.02 g/mol, XLogP of 51.10, 120 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,14,15,22,23-hexakis(pentacosa-12,14-diynoxy)tetracyclo[18.4.0.04,9.012,17]tetracosa-1(24),4,6,8,12,14,16,20,22-nonaen-2,10,18-triyne is sourced from PubChem (CID 102136580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).