tetracontakis-phenyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-hentetracontamethylhenoctacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontacarboxylate

C402H406O80 — CID 58122053

About tetracontakis-phenyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-hentetracontamethylhenoctacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontacarboxylate

tetracontakis-phenyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-hentetracontamethylhenoctacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontacarboxylate (PubChem CID 58122053) has the molecular formula C402H406O80 and a molecular weight of 6517.59 g/mol. Its IUPAC name is tetracontakis-phenyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-hentetracontamethylhenoctacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontacarboxylate.

Molecular Properties

• Compound Name: tetracontakis-phenyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-hentetracontamethylhenoctacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontacarboxylate
• PubChem CID: 58122053
• Molecular Formula: C402H406O80
• Molecular Weight: 6517.59 g/mol
• Exact Mass: 6512.77
• IUPAC Name: tetracontakis-phenyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-hentetracontamethylhenoctacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontacarboxylate
• SMILES: 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)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1
• InChI: InChI=1S/C402H406O80/c1-43-364(4,324(404)444-284-166-86-45-87-167-284)245-366(6,326(406)446-286-170-90-47-91-171-286)247-368(8,328(408)448-288-174-94-49-95-175-288)249-370(10,330(410)450-290-178-98-51-99-179-290)251-372(12,332(412)452-292-182-102-53-103-183-292)253-374(14,334(414)454-294-186-106-55-107-187-294)255-376(16,336(416)456-296-190-110-57-111-191-296)257-378(18,338(418)458-298-194-114-59-115-195-298)259-380(20,340(420)460-300-198-118-61-119-199-300)261-382(22,342(422)462-302-202-122-63-123-203-302)263-384(24,344(424)464-304-206-126-65-127-207-304)265-386(26,346(426)466-306-210-130-67-131-211-306)267-388(28,348(428)468-308-214-134-69-135-215-308)269-390(30,350(430)470-310-218-138-71-139-219-310)271-392(32,352(432)472-312-222-142-73-143-223-312)273-394(34,354(434)474-314-226-146-75-147-227-314)275-396(36,356(436)476-316-230-150-77-151-231-316)277-398(38,358(438)478-318-234-154-79-155-235-318)279-400(40,360(440)480-320-238-158-81-159-239-320)281-402(42,362(442)482-322-242-162-83-163-243-322)282-401(41,361(441)481-321-240-160-82-161-241-321)280-399(39,359(439)479-319-236-156-80-157-237-319)278-397(37,357(437)477-317-232-152-78-153-233-317)276-395(35,355(435)475-315-228-148-76-149-229-315)274-393(33,353(433)473-313-224-144-74-145-225-313)272-391(31,351(431)471-311-220-140-72-141-221-311)270-389(29,349(429)469-309-216-136-70-137-217-309)268-387(27,347(427)467-307-212-132-68-133-213-307)266-385(25,345(425)465-305-208-128-66-129-209-305)264-383(23,343(423)463-303-204-124-64-125-205-303)262-381(21,341(421)461-301-200-120-62-121-201-301)260-379(19,339(419)459-299-196-116-60-117-197-299)258-377(17,337(417)457-297-192-112-58-113-193-297)256-375(15,335(415)455-295-188-108-56-109-189-295)254-373(13,333(413)453-293-184-104-54-105-185-293)252-371(11,331(411)451-291-180-100-52-101-181-291)250-369(9,329(409)449-289-176-96-50-97-177-289)248-367(7,327(407)447-287-172-92-48-93-173-287)246-365(5,325(405)445-285-168-88-46-89-169-285)244-363(2,3)323(403)443-283-164-84-44-85-165-283/h44-243H,43,244-282H2,1-42H3
• InChIKey: JKWASCXNEYKMDA-UHFFFAOYSA-N
• XLogP: 81.11
• TPSA: 1052.00 Ų
• H-Bond Acceptors: 80
• Rotatable Bonds: 159
• Heavy Atoms: 482
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	6517.59
LogP ≤ 5	81.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	80

Frequently Asked Questions

What is the IUPAC name of tetracontakis-phenyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-hentetracontamethylhenoctacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontacarboxylate?

The IUPAC name of tetracontakis-phenyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-hentetracontamethylhenoctacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontacarboxylate (CID 58122053) is tetracontakis-phenyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-hentetracontamethylhenoctacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontacarboxylate.

What is the SMILES notation for tetracontakis-phenyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-hentetracontamethylhenoctacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontacarboxylate?

The canonical SMILES for tetracontakis-phenyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-hentetracontamethylhenoctacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontacarboxylate 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)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1)C(=O)Oc1ccccc1.

What is the InChIKey of tetracontakis-phenyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-hentetracontamethylhenoctacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontacarboxylate?

The InChIKey is JKWASCXNEYKMDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C402H406O80/c1-43-364(4,324(404)444-284-166-86-45-87-167-284)245-366(6,326(406)446-286-170-90-47-91-171-286)247-368(8,328(408)448-288-174-94-49-95-175-288)249-370(10,330(410)450-290-178-98-51-99-179-290)251-372(12,332(412)452-292-182-102-53-103-183-292)253-374(14,334(414)454-294-186-106-55-107-187-294)255-376(16,336(416)456-296-190-110-57-111-191-296)257-378(18,338(418)458-298-194-114-59-115-195-298)259-380(20,340(420)460-300-198-118-61-119-199-300)261-382(22,342(422)462-302-202-122-63-123-203-302)263-384(24,344(424)464-304-206-126-65-127-207-304)265-386(26,346(426)466-306-210-130-67-131-211-306)267-388(28,348(428)468-308-214-134-69-135-215-308)269-390(30,350(430)470-310-218-138-71-139-219-310)271-392(32,352(432)472-312-222-142-73-143-223-312)273-394(34,354(434)474-314-226-146-75-147-227-314)275-396(36,356(436)476-316-230-150-77-151-231-316)277-398(38,358(438)478-318-234-154-79-155-235-318)279-400(40,360(440)480-320-238-158-81-159-239-320)281-402(42,362(442)482-322-242-162-83-163-243-322)282-401(41,361(441)481-321-240-160-82-161-241-321)280-399(39,359(439)479-319-236-156-80-157-237-319)278-397(37,357(437)477-317-232-152-78-153-233-317)276-395(35,355(435)475-315-228-148-76-149-229-315)274-393(33,353(433)473-313-224-144-74-145-225-313)272-391(31,351(431)471-311-220-140-72-141-221-311)270-389(29,349(429)469-309-216-136-70-137-217-309)268-387(27,347(427)467-307-212-132-68-133-213-307)266-385(25,345(425)465-305-208-128-66-129-209-305)264-383(23,343(423)463-303-204-124-64-125-205-303)262-381(21,341(421)461-301-200-120-62-121-201-301)260-379(19,339(419)459-299-196-116-60-117-197-299)258-377(17,337(417)457-297-192-112-58-113-193-297)256-375(15,335(415)455-295-188-108-56-109-189-295)254-373(13,333(413)453-293-184-104-54-105-185-293)252-371(11,331(411)451-291-180-100-52-101-181-291)250-369(9,329(409)449-289-176-96-50-97-177-289)248-367(7,327(407)447-287-172-92-48-93-173-287)246-365(5,325(405)445-285-168-88-46-89-169-285)244-363(2,3)323(403)443-283-164-84-44-85-165-283/h44-243H,43,244-282H2,1-42H3.

What are the key properties of tetracontakis-phenyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-hentetracontamethylhenoctacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontacarboxylate?

tetracontakis-phenyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-hentetracontamethylhenoctacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontacarboxylate has a molecular weight of 6517.59 g/mol, XLogP of 81.11, 159 rotatable bonds, 0 hydrogen bond donors, and 80 hydrogen bond acceptors.

Where does this data come from?

All data for tetracontakis-phenyl 1,1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-hentetracontamethylhenoctacontane-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79-tetracontacarboxylate is sourced from PubChem (CID 58122053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).