ethyl 90-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-tetratetracontakis-phenylnonacontanoate

C358H363N3O2 — CID 155769575

IUPACethyl 90-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-tetratetracontakis-phenylnonacontanoate
SMILESCCOC(=O)C(C)(C)CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(N=[N+]=[N-])c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C358H363N3O2/c1-4-363-357(362)358(2,3)268-355(311-221-133-47-134-222-311)266-353(309-217-129-45-130-218-309)264-351(307-213-125-43-126-214-307)262-349(305-209-121-41-122-210-305)260-347(303-205-117-39-118-206-303)258-345(301-201-113-37-114-202-301)256-343(299-197-109-35-110-198-299)254-341(297-193-105-33-106-194-297)252-339(295-189-101-31-102-190-295)250-337(293-185-97-29-98-186-293)248-335(291-181-93-27-94-182-291)246-333(289-177-89-25-90-178-289)244-331(287-173-85-23-86-174-287)242-329(285-169-81-21-82-170-285)240-327(283-165-77-19-78-166-283)238-325(281-161-73-17-74-162-281)236-323(279-157-69-15-70-158-279)234-321(277-153-65-13-66-154-277)232-319(275-149-61-11-62-150-275)230-317(273-145-57-9-58-146-273)228-315(271-141-53-7-54-142-271)226-313(269-137-49-5-50-138-269)225-314(270-139-51-6-52-140-270)227-316(272-143-55-8-56-144-272)229-318(274-147-59-10-60-148-274)231-320(276-151-63-12-64-152-276)233-322(278-155-67-14-68-156-278)235-324(280-159-71-16-72-160-280)237-326(282-163-75-18-76-164-282)239-328(284-167-79-20-80-168-284)241-330(286-171-83-22-84-172-286)243-332(288-175-87-24-88-176-288)245-334(290-179-91-26-92-180-290)247-336(292-183-95-28-96-184-292)249-338(294-187-99-30-100-188-294)251-340(296-191-103-32-104-192-296)253-342(298-195-107-34-108-196-298)255-344(300-199-111-36-112-200-300)257-346(302-203-115-38-116-204-302)259-348(304-207-119-40-120-208-304)261-350(306-211-123-42-124-212-306)263-352(308-215-127-44-128-216-308)265-354(310-219-131-46-132-220-310)267-356(360-361-359)312-223-135-48-136-224-312/h5-224,313-356H,4,225-268H2,1-3H3
InChIKeyJXAQVYDAWIBOMF-UHFFFAOYSA-N
MW4739.86 g/mol
LogP97.50
Rot. Bonds135

About ethyl 90-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-tetratetracontakis-phenylnonacontanoate

ethyl 90-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-tetratetracontakis-phenylnonacontanoate (PubChem CID 155769575) has the molecular formula C358H363N3O2 and a molecular weight of 4739.86 g/mol. Its IUPAC name is ethyl 90-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-tetratetracontakis-phenylnonacontanoate.

Molecular Properties

Compound Nameethyl 90-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-tetratetracontakis-phenylnonacontanoate
PubChem CID155769575
Molecular FormulaC358H363N3O2
Molecular Weight4739.86 g/mol
Exact Mass4735.84
IUPAC Nameethyl 90-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-tetratetracontakis-phenylnonacontanoate
SMILESCCOC(=O)C(C)(C)CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(N=[N+]=[N-])c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1
InChIInChI=1S/C358H363N3O2/c1-4-363-357(362)358(2,3)268-355(311-221-133-47-134-222-311)266-353(309-217-129-45-130-218-309)264-351(307-213-125-43-126-214-307)262-349(305-209-121-41-122-210-305)260-347(303-205-117-39-118-206-303)258-345(301-201-113-37-114-202-301)256-343(299-197-109-35-110-198-299)254-341(297-193-105-33-106-194-297)252-339(295-189-101-31-102-190-295)250-337(293-185-97-29-98-186-293)248-335(291-181-93-27-94-182-291)246-333(289-177-89-25-90-178-289)244-331(287-173-85-23-86-174-287)242-329(285-169-81-21-82-170-285)240-327(283-165-77-19-78-166-283)238-325(281-161-73-17-74-162-281)236-323(279-157-69-15-70-158-279)234-321(277-153-65-13-66-154-277)232-319(275-149-61-11-62-150-275)230-317(273-145-57-9-58-146-273)228-315(271-141-53-7-54-142-271)226-313(269-137-49-5-50-138-269)225-314(270-139-51-6-52-140-270)227-316(272-143-55-8-56-144-272)229-318(274-147-59-10-60-148-274)231-320(276-151-63-12-64-152-276)233-322(278-155-67-14-68-156-278)235-324(280-159-71-16-72-160-280)237-326(282-163-75-18-76-164-282)239-328(284-167-79-20-80-168-284)241-330(286-171-83-22-84-172-286)243-332(288-175-87-24-88-176-288)245-334(290-179-91-26-92-180-290)247-336(292-183-95-28-96-184-292)249-338(294-187-99-30-100-188-294)251-340(296-191-103-32-104-192-296)253-342(298-195-107-34-108-196-298)255-344(300-199-111-36-112-200-300)257-346(302-203-115-38-116-204-302)259-348(304-207-119-40-120-208-304)261-350(306-211-123-42-124-212-306)263-352(308-215-127-44-128-216-308)265-354(310-219-131-46-132-220-310)267-356(360-361-359)312-223-135-48-136-224-312/h5-224,313-356H,4,225-268H2,1-3H3
InChIKeyJXAQVYDAWIBOMF-UHFFFAOYSA-N
XLogP97.50
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds135
Heavy Atoms363
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5004739.86
LogP ≤ 597.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 90-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-tetratetracontakis-phenylnonacontanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 90-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-tetratetracontakis-phenylnonacontanoate?
The IUPAC name of ethyl 90-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-tetratetracontakis-phenylnonacontanoate (CID 155769575) is ethyl 90-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-tetratetracontakis-phenylnonacontanoate.
What is the SMILES notation for ethyl 90-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-tetratetracontakis-phenylnonacontanoate?
The canonical SMILES for ethyl 90-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-tetratetracontakis-phenylnonacontanoate is CCOC(=O)C(C)(C)CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(CC(N=[N+]=[N-])c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.
What is the InChIKey of ethyl 90-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-tetratetracontakis-phenylnonacontanoate?
The InChIKey is JXAQVYDAWIBOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C358H363N3O2/c1-4-363-357(362)358(2,3)268-355(311-221-133-47-134-222-311)266-353(309-217-129-45-130-218-309)264-351(307-213-125-43-126-214-307)262-349(305-209-121-41-122-210-305)260-347(303-205-117-39-118-206-303)258-345(301-201-113-37-114-202-301)256-343(299-197-109-35-110-198-299)254-341(297-193-105-33-106-194-297)252-339(295-189-101-31-102-190-295)250-337(293-185-97-29-98-186-293)248-335(291-181-93-27-94-182-291)246-333(289-177-89-25-90-178-289)244-331(287-173-85-23-86-174-287)242-329(285-169-81-21-82-170-285)240-327(283-165-77-19-78-166-283)238-325(281-161-73-17-74-162-281)236-323(279-157-69-15-70-158-279)234-321(277-153-65-13-66-154-277)232-319(275-149-61-11-62-150-275)230-317(273-145-57-9-58-146-273)228-315(271-141-53-7-54-142-271)226-313(269-137-49-5-50-138-269)225-314(270-139-51-6-52-140-270)227-316(272-143-55-8-56-144-272)229-318(274-147-59-10-60-148-274)231-320(276-151-63-12-64-152-276)233-322(278-155-67-14-68-156-278)235-324(280-159-71-16-72-160-280)237-326(282-163-75-18-76-164-282)239-328(284-167-79-20-80-168-284)241-330(286-171-83-22-84-172-286)243-332(288-175-87-24-88-176-288)245-334(290-179-91-26-92-180-290)247-336(292-183-95-28-96-184-292)249-338(294-187-99-30-100-188-294)251-340(296-191-103-32-104-192-296)253-342(298-195-107-34-108-196-298)255-344(300-199-111-36-112-200-300)257-346(302-203-115-38-116-204-302)259-348(304-207-119-40-120-208-304)261-350(306-211-123-42-124-212-306)263-352(308-215-127-44-128-216-308)265-354(310-219-131-46-132-220-310)267-356(360-361-359)312-223-135-48-136-224-312/h5-224,313-356H,4,225-268H2,1-3H3.
What are the key properties of ethyl 90-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-tetratetracontakis-phenylnonacontanoate?
ethyl 90-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-tetratetracontakis-phenylnonacontanoate has a molecular weight of 4739.86 g/mol, XLogP of 97.50, 135 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 90-azido-2,2-dimethyl-4,6,8,10,12,14,16,18,20,22,24,26,28,30,32,34,36,38,40,42,44,46,48,50,52,54,56,58,60,62,64,66,68,70,72,74,76,78,80,82,84,86,88,90-tetratetracontakis-phenylnonacontanoate is sourced from PubChem (CID 155769575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).