pentadecabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate

C167H186O30 — CID 58122058

IUPACpentadecabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C167H186O30/c1-18-154(4,139(169)184-95-124-66-36-20-37-67-124)110-156(6,141(171)186-97-126-70-40-22-41-71-126)112-158(8,143(173)188-99-128-74-44-24-45-75-128)114-160(10,145(175)190-101-130-78-48-26-49-79-130)116-162(12,147(177)192-103-132-82-52-28-53-83-132)118-164(14,149(179)194-105-134-86-56-30-57-87-134)120-166(16,151(181)196-107-136-90-60-32-61-91-136)122-167(17,152(182)197-108-137-92-62-33-63-93-137)121-165(15,150(180)195-106-135-88-58-31-59-89-135)119-163(13,148(178)193-104-133-84-54-29-55-85-133)117-161(11,146(176)191-102-131-80-50-27-51-81-131)115-159(9,144(174)189-100-129-76-46-25-47-77-129)113-157(7,142(172)187-98-127-72-42-23-43-73-127)111-155(5,140(170)185-96-125-68-38-21-39-69-125)109-153(2,3)138(168)183-94-123-64-34-19-35-65-123/h19-93H,18,94-122H2,1-17H3
InChIKeyAACVLMBEZSLRGR-UHFFFAOYSA-N
MW2673.29 g/mol
LogP33.12
Rot. Bonds74

About pentadecabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate

pentadecabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate (PubChem CID 58122058) has the molecular formula C167H186O30 and a molecular weight of 2673.29 g/mol. Its IUPAC name is pentadecabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate.

Molecular Properties

Compound Namepentadecabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
PubChem CID58122058
Molecular FormulaC167H186O30
Molecular Weight2673.29 g/mol
Exact Mass2671.30
IUPAC Namepentadecabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C167H186O30/c1-18-154(4,139(169)184-95-124-66-36-20-37-67-124)110-156(6,141(171)186-97-126-70-40-22-41-71-126)112-158(8,143(173)188-99-128-74-44-24-45-75-128)114-160(10,145(175)190-101-130-78-48-26-49-79-130)116-162(12,147(177)192-103-132-82-52-28-53-83-132)118-164(14,149(179)194-105-134-86-56-30-57-87-134)120-166(16,151(181)196-107-136-90-60-32-61-91-136)122-167(17,152(182)197-108-137-92-62-33-63-93-137)121-165(15,150(180)195-106-135-88-58-31-59-89-135)119-163(13,148(178)193-104-133-84-54-29-55-85-133)117-161(11,146(176)191-102-131-80-50-27-51-81-131)115-159(9,144(174)189-100-129-76-46-25-47-77-129)113-157(7,142(172)187-98-127-72-42-23-43-73-127)111-155(5,140(170)185-96-125-68-38-21-39-69-125)109-153(2,3)138(168)183-94-123-64-34-19-35-65-123/h19-93H,18,94-122H2,1-17H3
InChIKeyAACVLMBEZSLRGR-UHFFFAOYSA-N
XLogP33.12
TPSA394.50 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds74
Heavy Atoms197
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002673.29
LogP ≤ 533.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze pentadecabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of pentadecabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate?
The IUPAC name of pentadecabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate (CID 58122058) is pentadecabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate.
What is the SMILES notation for pentadecabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate?
The canonical SMILES for pentadecabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate is CCC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of pentadecabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate?
The InChIKey is AACVLMBEZSLRGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C167H186O30/c1-18-154(4,139(169)184-95-124-66-36-20-37-67-124)110-156(6,141(171)186-97-126-70-40-22-41-71-126)112-158(8,143(173)188-99-128-74-44-24-45-75-128)114-160(10,145(175)190-101-130-78-48-26-49-79-130)116-162(12,147(177)192-103-132-82-52-28-53-83-132)118-164(14,149(179)194-105-134-86-56-30-57-87-134)120-166(16,151(181)196-107-136-90-60-32-61-91-136)122-167(17,152(182)197-108-137-92-62-33-63-93-137)121-165(15,150(180)195-106-135-88-58-31-59-89-135)119-163(13,148(178)193-104-133-84-54-29-55-85-133)117-161(11,146(176)191-102-131-80-50-27-51-81-131)115-159(9,144(174)189-100-129-76-46-25-47-77-129)113-157(7,142(172)187-98-127-72-42-23-43-73-127)111-155(5,140(170)185-96-125-68-38-21-39-69-125)109-153(2,3)138(168)183-94-123-64-34-19-35-65-123/h19-93H,18,94-122H2,1-17H3.
What are the key properties of pentadecabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate?
pentadecabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate has a molecular weight of 2673.29 g/mol, XLogP of 33.12, 74 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for pentadecabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-hexadecamethylhentriacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29-pentadecacarboxylate is sourced from PubChem (CID 58122058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).