CID 164679995

C306H276N36O48S12+12 — CID 164679995

IUPAC—
SMILESCOc1cc2c(OC)cc1c1cc(-n3cc[n+](CCCS(=O)(=O)O)c3)c3cc(ccc3n1)c1cc(-c3ccc(C)cc3)cc(c1)c1ccc3nc(cc(-n4cc[n+](CCCS(=O)(=O)O)c4)c3c1)c1cc(OC)c(cc1OC)c1cc(-n3cc[n+](CCCS(=O)(=O)O)c3)c3cc(ccc3n1)c1cc(-c3ccc(C)cc3)cc(c1)c1ccc3nc(cc(-n4cc[n+](CCCS(=O)(=O)O)c4)c3c1)c1cc(OC)c(cc1OC)c1cc(-n3cc[n+](CCCS(=O)(=O)O)c3)c3cc(ccc3n1)c1cc(-c3ccc(C)cc3)cc(c1)c1ccc3nc(cc(-n4cc[n+](CCCS(=O)(=O)O)c4)c3c1)c1cc(OC)c(cc1OC)c1cc(-n3cc[n+](CCCS(=O)(=O)O)c3)c3cc(ccc3n1)c1cc(-c3ccc(C)cc3)cc(c1)c1ccc3nc(cc(-n4cc[n+](CCCS(=O)(=O)O)c4)c3c1)c1cc(OC)c(cc1OC)c1cc(-n3cc[n+](CCCS(=O)(=O)O)c3)c3cc(ccc3n1)c1cc(-c3ccc(C)cc3)cc(c1)c1ccc3nc(cc(-n4cc[n+](CCCS(=O)(=O)O)c4)c3c1)c1cc(OC)c(cc1OC)c1cc(-n3cc[n+](CCCS(=O)(=O)O)c3)c3cc(ccc3n1)c1cc(-c3ccc(C)cc3)cc(c1)c1ccc3nc2cc(-n2cc[n+](CCCS(=O)(=O)O)c2)c3c1
InChIInChI=1S/C306H264N36O48S12/c1-193-31-43-199(44-32-193)217-127-223-139-224(128-217)206-56-68-260-236(146-206)284(332-104-92-320(182-332)80-20-116-392(346,347)348)170-272(308-260)248-158-298(382-10)250(160-296(248)380-8)274-172-286(334-106-94-322(184-334)82-22-118-394(352,353)354)238-148-208(58-70-262(238)310-274)226-130-219(201-47-35-195(3)36-48-201)132-228(141-226)210-60-72-264-240(150-210)288(336-108-96-324(186-336)84-24-120-396(358,359)360)174-276(312-264)252-162-302(386-14)254(164-300(252)384-12)278-176-290(338-110-98-326(188-338)86-26-122-398(364,365)366)242-152-212(62-74-266(242)314-278)230-134-221(203-51-39-197(5)40-52-203)136-232(143-230)214-64-76-268-244(154-214)292(340-112-100-328(190-340)88-28-124-400(370,371)372)178-280(316-268)256-166-306(390-18)258(168-304(256)388-16)282-180-294(342-114-102-330(192-342)90-30-126-402(376,377)378)246-156-216(66-78-270(246)318-282)234-138-222(204-53-41-198(6)42-54-204)137-233(144-234)215-65-77-269-245(155-215)293(341-113-101-329(191-341)89-29-125-401(373,374)375)179-281(317-269)257-167-303(387-15)255(165-305(257)389-17)279-177-291(339-111-99-327(189-339)87-27-123-399(367,368)369)243-153-213(63-75-267(243)315-279)231-135-220(202-49-37-196(4)38-50-202)133-229(142-231)211-61-73-265-241(151-211)289(337-109-97-325(187-337)85-25-121-397(361,362)363)175-277(313-265)253-163-299(383-11)251(161-301(253)385-13)275-173-287(335-107-95-323(185-335)83-23-119-395(355,356)357)239-149-209(59-71-263(239)311-275)227-131-218(200-45-33-194(2)34-46-200)129-225(140-227)207-57-69-261-237(147-207)285(333-105-93-321(183-333)81-21-117-393(349,350)351)171-273(309-261)249-159-295(379-7)247(157-297(249)381-9)271-169-283(235-145-205(223)55-67-259(235)307-271)331-103-91-319(181-331)79-19-115-391(343,344)345/h31-78,91-114,127-192H,19-30,79-90,115-126H2,1-18H3/p+12
InChIKeyBZLVHQUUPGMKHK-UHFFFAOYSA-Z
MW5610.58 g/mol
LogP51.98
Rot. Bonds78

About CID 164679995

CID 164679995 (PubChem CID 164679995) has the molecular formula C306H276N36O48S12+12 and a molecular weight of 5610.58 g/mol.

Molecular Properties

Compound NameCID 164679995
PubChem CID164679995
Molecular FormulaC306H276N36O48S12+12
Molecular Weight5610.58 g/mol
Exact Mass5605.68
IUPAC Name—
SMILESCOc1cc2c(OC)cc1c1cc(-n3cc[n+](CCCS(=O)(=O)O)c3)c3cc(ccc3n1)c1cc(-c3ccc(C)cc3)cc(c1)c1ccc3nc(cc(-n4cc[n+](CCCS(=O)(=O)O)c4)c3c1)c1cc(OC)c(cc1OC)c1cc(-n3cc[n+](CCCS(=O)(=O)O)c3)c3cc(ccc3n1)c1cc(-c3ccc(C)cc3)cc(c1)c1ccc3nc(cc(-n4cc[n+](CCCS(=O)(=O)O)c4)c3c1)c1cc(OC)c(cc1OC)c1cc(-n3cc[n+](CCCS(=O)(=O)O)c3)c3cc(ccc3n1)c1cc(-c3ccc(C)cc3)cc(c1)c1ccc3nc(cc(-n4cc[n+](CCCS(=O)(=O)O)c4)c3c1)c1cc(OC)c(cc1OC)c1cc(-n3cc[n+](CCCS(=O)(=O)O)c3)c3cc(ccc3n1)c1cc(-c3ccc(C)cc3)cc(c1)c1ccc3nc(cc(-n4cc[n+](CCCS(=O)(=O)O)c4)c3c1)c1cc(OC)c(cc1OC)c1cc(-n3cc[n+](CCCS(=O)(=O)O)c3)c3cc(ccc3n1)c1cc(-c3ccc(C)cc3)cc(c1)c1ccc3nc(cc(-n4cc[n+](CCCS(=O)(=O)O)c4)c3c1)c1cc(OC)c(cc1OC)c1cc(-n3cc[n+](CCCS(=O)(=O)O)c3)c3cc(ccc3n1)c1cc(-c3ccc(C)cc3)cc(c1)c1ccc3nc2cc(-n2cc[n+](CCCS(=O)(=O)O)c2)c3c1
InChIInChI=1S/C306H264N36O48S12/c1-193-31-43-199(44-32-193)217-127-223-139-224(128-217)206-56-68-260-236(146-206)284(332-104-92-320(182-332)80-20-116-392(346,347)348)170-272(308-260)248-158-298(382-10)250(160-296(248)380-8)274-172-286(334-106-94-322(184-334)82-22-118-394(352,353)354)238-148-208(58-70-262(238)310-274)226-130-219(201-47-35-195(3)36-48-201)132-228(141-226)210-60-72-264-240(150-210)288(336-108-96-324(186-336)84-24-120-396(358,359)360)174-276(312-264)252-162-302(386-14)254(164-300(252)384-12)278-176-290(338-110-98-326(188-338)86-26-122-398(364,365)366)242-152-212(62-74-266(242)314-278)230-134-221(203-51-39-197(5)40-52-203)136-232(143-230)214-64-76-268-244(154-214)292(340-112-100-328(190-340)88-28-124-400(370,371)372)178-280(316-268)256-166-306(390-18)258(168-304(256)388-16)282-180-294(342-114-102-330(192-342)90-30-126-402(376,377)378)246-156-216(66-78-270(246)318-282)234-138-222(204-53-41-198(6)42-54-204)137-233(144-234)215-65-77-269-245(155-215)293(341-113-101-329(191-341)89-29-125-401(373,374)375)179-281(317-269)257-167-303(387-15)255(165-305(257)389-17)279-177-291(339-111-99-327(189-339)87-27-123-399(367,368)369)243-153-213(63-75-267(243)315-279)231-135-220(202-49-37-196(4)38-50-202)133-229(142-231)211-61-73-265-241(151-211)289(337-109-97-325(187-337)85-25-121-397(361,362)363)175-277(313-265)253-163-299(383-11)251(161-301(253)385-13)275-173-287(335-107-95-323(185-335)83-23-119-395(355,356)357)239-149-209(59-71-263(239)311-275)227-131-218(200-45-33-194(2)34-46-200)129-225(140-227)207-57-69-261-237(147-207)285(333-105-93-321(183-333)81-21-117-393(349,350)351)171-273(309-261)249-159-295(379-7)247(157-297(249)381-9)271-169-283(235-145-205(223)55-67-259(235)307-271)331-103-91-319(181-331)79-19-115-391(343,344)345/h31-78,91-114,127-192H,19-30,79-90,115-126H2,1-18H3/p+12
InChIKeyBZLVHQUUPGMKHK-UHFFFAOYSA-Z
XLogP51.98
TPSA1023.60 Ų
H-Bond Donors12
H-Bond Acceptors60
Rotatable Bonds78
Heavy Atoms402
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5005610.58
LogP ≤ 551.98
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1060

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Frequently Asked Questions

What is the IUPAC name of CID 164679995?
The IUPAC name of CID 164679995 (CID 164679995) is not available.
What is the SMILES notation for CID 164679995?
The canonical SMILES for CID 164679995 is COc1cc2c(OC)cc1c1cc(-n3cc[n+](CCCS(=O)(=O)O)c3)c3cc(ccc3n1)c1cc(-c3ccc(C)cc3)cc(c1)c1ccc3nc(cc(-n4cc[n+](CCCS(=O)(=O)O)c4)c3c1)c1cc(OC)c(cc1OC)c1cc(-n3cc[n+](CCCS(=O)(=O)O)c3)c3cc(ccc3n1)c1cc(-c3ccc(C)cc3)cc(c1)c1ccc3nc(cc(-n4cc[n+](CCCS(=O)(=O)O)c4)c3c1)c1cc(OC)c(cc1OC)c1cc(-n3cc[n+](CCCS(=O)(=O)O)c3)c3cc(ccc3n1)c1cc(-c3ccc(C)cc3)cc(c1)c1ccc3nc(cc(-n4cc[n+](CCCS(=O)(=O)O)c4)c3c1)c1cc(OC)c(cc1OC)c1cc(-n3cc[n+](CCCS(=O)(=O)O)c3)c3cc(ccc3n1)c1cc(-c3ccc(C)cc3)cc(c1)c1ccc3nc(cc(-n4cc[n+](CCCS(=O)(=O)O)c4)c3c1)c1cc(OC)c(cc1OC)c1cc(-n3cc[n+](CCCS(=O)(=O)O)c3)c3cc(ccc3n1)c1cc(-c3ccc(C)cc3)cc(c1)c1ccc3nc(cc(-n4cc[n+](CCCS(=O)(=O)O)c4)c3c1)c1cc(OC)c(cc1OC)c1cc(-n3cc[n+](CCCS(=O)(=O)O)c3)c3cc(ccc3n1)c1cc(-c3ccc(C)cc3)cc(c1)c1ccc3nc2cc(-n2cc[n+](CCCS(=O)(=O)O)c2)c3c1.
What is the InChIKey of CID 164679995?
The InChIKey is BZLVHQUUPGMKHK-UHFFFAOYSA-Z. The full InChI is InChI=1S/C306H264N36O48S12/c1-193-31-43-199(44-32-193)217-127-223-139-224(128-217)206-56-68-260-236(146-206)284(332-104-92-320(182-332)80-20-116-392(346,347)348)170-272(308-260)248-158-298(382-10)250(160-296(248)380-8)274-172-286(334-106-94-322(184-334)82-22-118-394(352,353)354)238-148-208(58-70-262(238)310-274)226-130-219(201-47-35-195(3)36-48-201)132-228(141-226)210-60-72-264-240(150-210)288(336-108-96-324(186-336)84-24-120-396(358,359)360)174-276(312-264)252-162-302(386-14)254(164-300(252)384-12)278-176-290(338-110-98-326(188-338)86-26-122-398(364,365)366)242-152-212(62-74-266(242)314-278)230-134-221(203-51-39-197(5)40-52-203)136-232(143-230)214-64-76-268-244(154-214)292(340-112-100-328(190-340)88-28-124-400(370,371)372)178-280(316-268)256-166-306(390-18)258(168-304(256)388-16)282-180-294(342-114-102-330(192-342)90-30-126-402(376,377)378)246-156-216(66-78-270(246)318-282)234-138-222(204-53-41-198(6)42-54-204)137-233(144-234)215-65-77-269-245(155-215)293(341-113-101-329(191-341)89-29-125-401(373,374)375)179-281(317-269)257-167-303(387-15)255(165-305(257)389-17)279-177-291(339-111-99-327(189-339)87-27-123-399(367,368)369)243-153-213(63-75-267(243)315-279)231-135-220(202-49-37-196(4)38-50-202)133-229(142-231)211-61-73-265-241(151-211)289(337-109-97-325(187-337)85-25-121-397(361,362)363)175-277(313-265)253-163-299(383-11)251(161-301(253)385-13)275-173-287(335-107-95-323(185-335)83-23-119-395(355,356)357)239-149-209(59-71-263(239)311-275)227-131-218(200-45-33-194(2)34-46-200)129-225(140-227)207-57-69-261-237(147-207)285(333-105-93-321(183-333)81-21-117-393(349,350)351)171-273(309-261)249-159-295(379-7)247(157-297(249)381-9)271-169-283(235-145-205(223)55-67-259(235)307-271)331-103-91-319(181-331)79-19-115-391(343,344)345/h31-78,91-114,127-192H,19-30,79-90,115-126H2,1-18H3/p+12.
What are the key properties of CID 164679995?
CID 164679995 has a molecular weight of 5610.58 g/mol, XLogP of 51.98, 78 rotatable bonds, 12 hydrogen bond donors, and 60 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164679995 is sourced from PubChem (CID 164679995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).