pentacosabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-hexacosamethylhenpentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosacarboxylate

C277H306O50 — CID 58122068

IUPACpentacosabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-hexacosamethylhenpentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosacarboxylate
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)(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)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/C277H306O50/c1-28-254(4,229(279)304-155-204-106-56-30-57-107-204)180-256(6,231(281)306-157-206-110-60-32-61-111-206)182-258(8,233(283)308-159-208-114-64-34-65-115-208)184-260(10,235(285)310-161-210-118-68-36-69-119-210)186-262(12,237(287)312-163-212-122-72-38-73-123-212)188-264(14,239(289)314-165-214-126-76-40-77-127-214)190-266(16,241(291)316-167-216-130-80-42-81-131-216)192-268(18,243(293)318-169-218-134-84-44-85-135-218)194-270(20,245(295)320-171-220-138-88-46-89-139-220)196-272(22,247(297)322-173-222-142-92-48-93-143-222)198-274(24,249(299)324-175-224-146-96-50-97-147-224)200-276(26,251(301)326-177-226-150-100-52-101-151-226)202-277(27,252(302)327-178-227-152-102-53-103-153-227)201-275(25,250(300)325-176-225-148-98-51-99-149-225)199-273(23,248(298)323-174-223-144-94-49-95-145-223)197-271(21,246(296)321-172-221-140-90-47-91-141-221)195-269(19,244(294)319-170-219-136-86-45-87-137-219)193-267(17,242(292)317-168-217-132-82-43-83-133-217)191-265(15,240(290)315-166-215-128-78-41-79-129-215)189-263(13,238(288)313-164-213-124-74-39-75-125-213)187-261(11,236(286)311-162-211-120-70-37-71-121-211)185-259(9,234(284)309-160-209-116-66-35-67-117-209)183-257(7,232(282)307-158-207-112-62-33-63-113-207)181-255(5,230(280)305-156-205-108-58-31-59-109-205)179-253(2,3)228(278)303-154-203-104-54-29-55-105-203/h29-153H,28,154-202H2,1-27H3
InChIKeyZDYOKNWCKCEAKU-UHFFFAOYSA-N
MW4435.44 g/mol
LogP54.52
Rot. Bonds124

About pentacosabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-hexacosamethylhenpentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosacarboxylate

pentacosabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-hexacosamethylhenpentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosacarboxylate (PubChem CID 58122068) has the molecular formula C277H306O50 and a molecular weight of 4435.44 g/mol. Its IUPAC name is pentacosabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-hexacosamethylhenpentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosacarboxylate.

Molecular Properties

Compound Namepentacosabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-hexacosamethylhenpentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosacarboxylate
PubChem CID58122068
Molecular FormulaC277H306O50
Molecular Weight4435.44 g/mol
Exact Mass4432.14
IUPAC Namepentacosabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-hexacosamethylhenpentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosacarboxylate
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)(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)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/C277H306O50/c1-28-254(4,229(279)304-155-204-106-56-30-57-107-204)180-256(6,231(281)306-157-206-110-60-32-61-111-206)182-258(8,233(283)308-159-208-114-64-34-65-115-208)184-260(10,235(285)310-161-210-118-68-36-69-119-210)186-262(12,237(287)312-163-212-122-72-38-73-123-212)188-264(14,239(289)314-165-214-126-76-40-77-127-214)190-266(16,241(291)316-167-216-130-80-42-81-131-216)192-268(18,243(293)318-169-218-134-84-44-85-135-218)194-270(20,245(295)320-171-220-138-88-46-89-139-220)196-272(22,247(297)322-173-222-142-92-48-93-143-222)198-274(24,249(299)324-175-224-146-96-50-97-147-224)200-276(26,251(301)326-177-226-150-100-52-101-151-226)202-277(27,252(302)327-178-227-152-102-53-103-153-227)201-275(25,250(300)325-176-225-148-98-51-99-149-225)199-273(23,248(298)323-174-223-144-94-49-95-145-223)197-271(21,246(296)321-172-221-140-90-47-91-141-221)195-269(19,244(294)319-170-219-136-86-45-87-137-219)193-267(17,242(292)317-168-217-132-82-43-83-133-217)191-265(15,240(290)315-166-215-128-78-41-79-129-215)189-263(13,238(288)313-164-213-124-74-39-75-125-213)187-261(11,236(286)311-162-211-120-70-37-71-121-211)185-259(9,234(284)309-160-209-116-66-35-67-117-209)183-257(7,232(282)307-158-207-112-62-33-63-113-207)181-255(5,230(280)305-156-205-108-58-31-59-109-205)179-253(2,3)228(278)303-154-203-104-54-29-55-105-203/h29-153H,28,154-202H2,1-27H3
InChIKeyZDYOKNWCKCEAKU-UHFFFAOYSA-N
XLogP54.52
TPSA657.50 Ų
H-Bond Donors
H-Bond Acceptors50
Rotatable Bonds124
Heavy Atoms327
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004435.44
LogP ≤ 554.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1050

Analyze pentacosabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-hexacosamethylhenpentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosacarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of pentacosabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-hexacosamethylhenpentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosacarboxylate?
The IUPAC name of pentacosabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-hexacosamethylhenpentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosacarboxylate (CID 58122068) is pentacosabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-hexacosamethylhenpentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosacarboxylate.
What is the SMILES notation for pentacosabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-hexacosamethylhenpentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosacarboxylate?
The canonical SMILES for pentacosabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-hexacosamethylhenpentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosacarboxylate 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)(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)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 pentacosabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-hexacosamethylhenpentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosacarboxylate?
The InChIKey is ZDYOKNWCKCEAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C277H306O50/c1-28-254(4,229(279)304-155-204-106-56-30-57-107-204)180-256(6,231(281)306-157-206-110-60-32-61-111-206)182-258(8,233(283)308-159-208-114-64-34-65-115-208)184-260(10,235(285)310-161-210-118-68-36-69-119-210)186-262(12,237(287)312-163-212-122-72-38-73-123-212)188-264(14,239(289)314-165-214-126-76-40-77-127-214)190-266(16,241(291)316-167-216-130-80-42-81-131-216)192-268(18,243(293)318-169-218-134-84-44-85-135-218)194-270(20,245(295)320-171-220-138-88-46-89-139-220)196-272(22,247(297)322-173-222-142-92-48-93-143-222)198-274(24,249(299)324-175-224-146-96-50-97-147-224)200-276(26,251(301)326-177-226-150-100-52-101-151-226)202-277(27,252(302)327-178-227-152-102-53-103-153-227)201-275(25,250(300)325-176-225-148-98-51-99-149-225)199-273(23,248(298)323-174-223-144-94-49-95-145-223)197-271(21,246(296)321-172-221-140-90-47-91-141-221)195-269(19,244(294)319-170-219-136-86-45-87-137-219)193-267(17,242(292)317-168-217-132-82-43-83-133-217)191-265(15,240(290)315-166-215-128-78-41-79-129-215)189-263(13,238(288)313-164-213-124-74-39-75-125-213)187-261(11,236(286)311-162-211-120-70-37-71-121-211)185-259(9,234(284)309-160-209-116-66-35-67-117-209)183-257(7,232(282)307-158-207-112-62-33-63-113-207)181-255(5,230(280)305-156-205-108-58-31-59-109-205)179-253(2,3)228(278)303-154-203-104-54-29-55-105-203/h29-153H,28,154-202H2,1-27H3.
What are the key properties of pentacosabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-hexacosamethylhenpentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosacarboxylate?
pentacosabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-hexacosamethylhenpentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosacarboxylate has a molecular weight of 4435.44 g/mol, XLogP of 54.52, 124 rotatable bonds, 0 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for pentacosabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-hexacosamethylhenpentacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49-pentacosacarboxylate is sourced from PubChem (CID 58122068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).