triacontabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate

C332H366O60 — CID 58122029

IUPACtriacontabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
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)(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)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C332H366O60/c1-33-304(4,274(334)364-185-244-126-66-35-67-127-244)215-306(6,276(336)366-187-246-130-70-37-71-131-246)217-308(8,278(338)368-189-248-134-74-39-75-135-248)219-310(10,280(340)370-191-250-138-78-41-79-139-250)221-312(12,282(342)372-193-252-142-82-43-83-143-252)223-314(14,284(344)374-195-254-146-86-45-87-147-254)225-316(16,286(346)376-197-256-150-90-47-91-151-256)227-318(18,288(348)378-199-258-154-94-49-95-155-258)229-320(20,290(350)380-201-260-158-98-51-99-159-260)231-322(22,292(352)382-203-262-162-102-53-103-163-262)233-324(24,294(354)384-205-264-166-106-55-107-167-264)235-326(26,296(356)386-207-266-170-110-57-111-171-266)237-328(28,298(358)388-209-268-174-114-59-115-175-268)239-330(30,300(360)390-211-270-178-118-61-119-179-270)241-332(32,302(362)392-213-272-182-122-63-123-183-272)242-331(31,301(361)391-212-271-180-120-62-121-181-271)240-329(29,299(359)389-210-269-176-116-60-117-177-269)238-327(27,297(357)387-208-267-172-112-58-113-173-267)236-325(25,295(355)385-206-265-168-108-56-109-169-265)234-323(23,293(353)383-204-263-164-104-54-105-165-263)232-321(21,291(351)381-202-261-160-100-52-101-161-261)230-319(19,289(349)379-200-259-156-96-50-97-157-259)228-317(17,287(347)377-198-257-152-92-48-93-153-257)226-315(15,285(345)375-196-255-148-88-46-89-149-255)224-313(13,283(343)373-194-253-144-84-44-85-145-253)222-311(11,281(341)371-192-251-140-80-42-81-141-251)220-309(9,279(339)369-190-249-136-76-40-77-137-249)218-307(7,277(337)367-188-247-132-72-38-73-133-247)216-305(5,275(335)365-186-245-128-68-36-69-129-245)214-303(2,3)273(333)363-184-243-124-64-34-65-125-243/h34-183H,33,184-242H2,1-32H3
InChIKeyVEPPTCMAIMSDPR-UHFFFAOYSA-N
MW5316.52 g/mol
LogP65.22
Rot. Bonds149

About triacontabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate

triacontabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate (PubChem CID 58122029) has the molecular formula C332H366O60 and a molecular weight of 5316.52 g/mol. Its IUPAC name is triacontabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate.

Molecular Properties

Compound Nametriacontabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
PubChem CID58122029
Molecular FormulaC332H366O60
Molecular Weight5316.52 g/mol
Exact Mass5312.56
IUPAC Nametriacontabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate
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)(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)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C332H366O60/c1-33-304(4,274(334)364-185-244-126-66-35-67-127-244)215-306(6,276(336)366-187-246-130-70-37-71-131-246)217-308(8,278(338)368-189-248-134-74-39-75-135-248)219-310(10,280(340)370-191-250-138-78-41-79-139-250)221-312(12,282(342)372-193-252-142-82-43-83-143-252)223-314(14,284(344)374-195-254-146-86-45-87-147-254)225-316(16,286(346)376-197-256-150-90-47-91-151-256)227-318(18,288(348)378-199-258-154-94-49-95-155-258)229-320(20,290(350)380-201-260-158-98-51-99-159-260)231-322(22,292(352)382-203-262-162-102-53-103-163-262)233-324(24,294(354)384-205-264-166-106-55-107-167-264)235-326(26,296(356)386-207-266-170-110-57-111-171-266)237-328(28,298(358)388-209-268-174-114-59-115-175-268)239-330(30,300(360)390-211-270-178-118-61-119-179-270)241-332(32,302(362)392-213-272-182-122-63-123-183-272)242-331(31,301(361)391-212-271-180-120-62-121-181-271)240-329(29,299(359)389-210-269-176-116-60-117-177-269)238-327(27,297(357)387-208-267-172-112-58-113-173-267)236-325(25,295(355)385-206-265-168-108-56-109-169-265)234-323(23,293(353)383-204-263-164-104-54-105-165-263)232-321(21,291(351)381-202-261-160-100-52-101-161-261)230-319(19,289(349)379-200-259-156-96-50-97-157-259)228-317(17,287(347)377-198-257-152-92-48-93-153-257)226-315(15,285(345)375-196-255-148-88-46-89-149-255)224-313(13,283(343)373-194-253-144-84-44-85-145-253)222-311(11,281(341)371-192-251-140-80-42-81-141-251)220-309(9,279(339)369-190-249-136-76-40-77-137-249)218-307(7,277(337)367-188-247-132-72-38-73-133-247)216-305(5,275(335)365-186-245-128-68-36-69-129-245)214-303(2,3)273(333)363-184-243-124-64-34-65-125-243/h34-183H,33,184-242H2,1-32H3
InChIKeyVEPPTCMAIMSDPR-UHFFFAOYSA-N
XLogP65.22
TPSA789.00 Ų
H-Bond Donors
H-Bond Acceptors60
Rotatable Bonds149
Heavy Atoms392
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5005316.52
LogP ≤ 565.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1060

Analyze triacontabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of triacontabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate?
The IUPAC name of triacontabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate (CID 58122029) is triacontabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate.
What is the SMILES notation for triacontabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate?
The canonical SMILES for triacontabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate 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)(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)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of triacontabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate?
The InChIKey is VEPPTCMAIMSDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C332H366O60/c1-33-304(4,274(334)364-185-244-126-66-35-67-127-244)215-306(6,276(336)366-187-246-130-70-37-71-131-246)217-308(8,278(338)368-189-248-134-74-39-75-135-248)219-310(10,280(340)370-191-250-138-78-41-79-139-250)221-312(12,282(342)372-193-252-142-82-43-83-143-252)223-314(14,284(344)374-195-254-146-86-45-87-147-254)225-316(16,286(346)376-197-256-150-90-47-91-151-256)227-318(18,288(348)378-199-258-154-94-49-95-155-258)229-320(20,290(350)380-201-260-158-98-51-99-159-260)231-322(22,292(352)382-203-262-162-102-53-103-163-262)233-324(24,294(354)384-205-264-166-106-55-107-167-264)235-326(26,296(356)386-207-266-170-110-57-111-171-266)237-328(28,298(358)388-209-268-174-114-59-115-175-268)239-330(30,300(360)390-211-270-178-118-61-119-179-270)241-332(32,302(362)392-213-272-182-122-63-123-183-272)242-331(31,301(361)391-212-271-180-120-62-121-181-271)240-329(29,299(359)389-210-269-176-116-60-117-177-269)238-327(27,297(357)387-208-267-172-112-58-113-173-267)236-325(25,295(355)385-206-265-168-108-56-109-169-265)234-323(23,293(353)383-204-263-164-104-54-105-165-263)232-321(21,291(351)381-202-261-160-100-52-101-161-261)230-319(19,289(349)379-200-259-156-96-50-97-157-259)228-317(17,287(347)377-198-257-152-92-48-93-153-257)226-315(15,285(345)375-196-255-148-88-46-89-149-255)224-313(13,283(343)373-194-253-144-84-44-85-145-253)222-311(11,281(341)371-192-251-140-80-42-81-141-251)220-309(9,279(339)369-190-249-136-76-40-77-137-249)218-307(7,277(337)367-188-247-132-72-38-73-133-247)216-305(5,275(335)365-186-245-128-68-36-69-129-245)214-303(2,3)273(333)363-184-243-124-64-34-65-125-243/h34-183H,33,184-242H2,1-32H3.
What are the key properties of triacontabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate?
triacontabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate has a molecular weight of 5316.52 g/mol, XLogP of 65.22, 149 rotatable bonds, 0 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for triacontabenzyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-hentriacontamethylhenhexacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59-triacontacarboxylate is sourced from PubChem (CID 58122029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).