8,13,18,27,32,37-hexakis[3,4,5-tris(methoxymethoxymethoxymethoxy)phenyl]-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene

C148H190N8O72 — CID 102393765

IUPAC8,13,18,27,32,37-hexakis[3,4,5-tris(methoxymethoxymethoxymethoxy)phenyl]-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene
SMILESCOCOCOCOc1cc(-c2c3nc(c(-c4cc(OCOCOCOC)c(OCOCOCOC)c(OCOCOCOC)c4)c4cc5c6cc7nc6c6c8[nH]c(cc8c8cc(nc8c6c5[nH]4)c(-c4cc(OCOCOCOC)c(OCOCOCOC)c(OCOCOCOC)c4)c4ccc2[nH]4)c(-c2cc(OCOCOCOC)c(OCOCOCOC)c(OCOCOCOC)c2)c2nc(c(-c4cc(OCOCOCOC)c(OCOCOCOC)c(OCOCOCOC)c4)c4ccc([nH]4)c7-c4cc(OCOCOCOC)c(OCOCOCOC)c(OCOCOCOC)c4)C=C2)C=C3)cc(OCOCOCOC)c1OCOCOCOC
InChIInChI=1S/C148H190N8O72/c1-157-43-175-61-193-79-211-119-27-97(28-120(212-80-194-62-176-44-158-2)143(119)223-91-205-73-187-55-169-13)131-107-19-23-111(149-107)133(99-31-123(215-83-197-65-179-47-161-5)145(225-93-207-75-189-57-171-15)124(32-99)216-84-198-66-180-48-162-6)115-39-103-105-41-117-135(101-35-127(219-87-201-69-183-51-165-9)147(227-95-209-77-191-59-173-17)128(36-101)220-88-202-70-184-52-166-10)113-25-21-109(151-113)132(98-29-121(213-81-195-63-177-45-159-3)144(224-92-206-74-188-56-170-14)122(30-98)214-82-196-64-178-46-160-4)110-22-26-114(152-110)136(102-37-129(221-89-203-71-185-53-167-11)148(228-96-210-78-192-60-174-18)130(38-102)222-90-204-72-186-54-168-12)118-42-106-104-40-116(154-140(104)137(139(103)153-115)138(141(105)155-117)142(106)156-118)134(112-24-20-108(131)150-112)100-33-125(217-85-199-67-181-49-163-7)146(226-94-208-76-190-58-172-16)126(34-100)218-86-200-68-182-50-164-8/h19-42,149,152,154-155H,43-96H2,1-18H3/b131-107-,131-108-,132-109-,132-110-,133-111-,133-115+,134-112-,134-116-,135-113+,135-117-,136-114+,136-118-
InChIKeyDLKCTCCPEWOQNC-TWOAYDAUSA-N
MW3233.13 g/mol
LogP18.37
Rot. Bonds132

About 8,13,18,27,32,37-hexakis[3,4,5-tris(methoxymethoxymethoxymethoxy)phenyl]-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene

8,13,18,27,32,37-hexakis[3,4,5-tris(methoxymethoxymethoxymethoxy)phenyl]-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene (PubChem CID 102393765) has the molecular formula C148H190N8O72 and a molecular weight of 3233.13 g/mol. Its IUPAC name is 8,13,18,27,32,37-hexakis[3,4,5-tris(methoxymethoxymethoxymethoxy)phenyl]-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene.

Molecular Properties

Compound Name8,13,18,27,32,37-hexakis[3,4,5-tris(methoxymethoxymethoxymethoxy)phenyl]-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene
PubChem CID102393765
Molecular FormulaC148H190N8O72
Molecular Weight3233.13 g/mol
Exact Mass3231.15
IUPAC Name8,13,18,27,32,37-hexakis[3,4,5-tris(methoxymethoxymethoxymethoxy)phenyl]-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene
SMILESCOCOCOCOc1cc(-c2c3nc(c(-c4cc(OCOCOCOC)c(OCOCOCOC)c(OCOCOCOC)c4)c4cc5c6cc7nc6c6c8[nH]c(cc8c8cc(nc8c6c5[nH]4)c(-c4cc(OCOCOCOC)c(OCOCOCOC)c(OCOCOCOC)c4)c4ccc2[nH]4)c(-c2cc(OCOCOCOC)c(OCOCOCOC)c(OCOCOCOC)c2)c2nc(c(-c4cc(OCOCOCOC)c(OCOCOCOC)c(OCOCOCOC)c4)c4ccc([nH]4)c7-c4cc(OCOCOCOC)c(OCOCOCOC)c(OCOCOCOC)c4)C=C2)C=C3)cc(OCOCOCOC)c1OCOCOCOC
InChIInChI=1S/C148H190N8O72/c1-157-43-175-61-193-79-211-119-27-97(28-120(212-80-194-62-176-44-158-2)143(119)223-91-205-73-187-55-169-13)131-107-19-23-111(149-107)133(99-31-123(215-83-197-65-179-47-161-5)145(225-93-207-75-189-57-171-15)124(32-99)216-84-198-66-180-48-162-6)115-39-103-105-41-117-135(101-35-127(219-87-201-69-183-51-165-9)147(227-95-209-77-191-59-173-17)128(36-101)220-88-202-70-184-52-166-10)113-25-21-109(151-113)132(98-29-121(213-81-195-63-177-45-159-3)144(224-92-206-74-188-56-170-14)122(30-98)214-82-196-64-178-46-160-4)110-22-26-114(152-110)136(102-37-129(221-89-203-71-185-53-167-11)148(228-96-210-78-192-60-174-18)130(38-102)222-90-204-72-186-54-168-12)118-42-106-104-40-116(154-140(104)137(139(103)153-115)138(141(105)155-117)142(106)156-118)134(112-24-20-108(131)150-112)100-33-125(217-85-199-67-181-49-163-7)146(226-94-208-76-190-58-172-16)126(34-100)218-86-200-68-182-50-164-8/h19-42,149,152,154-155H,43-96H2,1-18H3/b131-107-,131-108-,132-109-,132-110-,133-111-,133-115+,134-112-,134-116-,135-113+,135-117-,136-114+,136-118-
InChIKeyDLKCTCCPEWOQNC-TWOAYDAUSA-N
XLogP18.37
TPSA779.28 Ų
H-Bond Donors4
H-Bond Acceptors76
Rotatable Bonds132
Heavy Atoms228
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003233.13
LogP ≤ 518.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1076

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 8,13,18,27,32,37-hexakis[3,4,5-tris(methoxymethoxymethoxymethoxy)phenyl]-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8,13,18,27,32,37-hexakis[3,4,5-tris(methoxymethoxymethoxymethoxy)phenyl]-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene?
The IUPAC name of 8,13,18,27,32,37-hexakis[3,4,5-tris(methoxymethoxymethoxymethoxy)phenyl]-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene (CID 102393765) is 8,13,18,27,32,37-hexakis[3,4,5-tris(methoxymethoxymethoxymethoxy)phenyl]-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene.
What is the SMILES notation for 8,13,18,27,32,37-hexakis[3,4,5-tris(methoxymethoxymethoxymethoxy)phenyl]-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene?
The canonical SMILES for 8,13,18,27,32,37-hexakis[3,4,5-tris(methoxymethoxymethoxymethoxy)phenyl]-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene is COCOCOCOc1cc(-c2c3nc(c(-c4cc(OCOCOCOC)c(OCOCOCOC)c(OCOCOCOC)c4)c4cc5c6cc7nc6c6c8[nH]c(cc8c8cc(nc8c6c5[nH]4)c(-c4cc(OCOCOCOC)c(OCOCOCOC)c(OCOCOCOC)c4)c4ccc2[nH]4)c(-c2cc(OCOCOCOC)c(OCOCOCOC)c(OCOCOCOC)c2)c2nc(c(-c4cc(OCOCOCOC)c(OCOCOCOC)c(OCOCOCOC)c4)c4ccc([nH]4)c7-c4cc(OCOCOCOC)c(OCOCOCOC)c(OCOCOCOC)c4)C=C2)C=C3)cc(OCOCOCOC)c1OCOCOCOC.
What is the InChIKey of 8,13,18,27,32,37-hexakis[3,4,5-tris(methoxymethoxymethoxymethoxy)phenyl]-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene?
The InChIKey is DLKCTCCPEWOQNC-TWOAYDAUSA-N. The full InChI is InChI=1S/C148H190N8O72/c1-157-43-175-61-193-79-211-119-27-97(28-120(212-80-194-62-176-44-158-2)143(119)223-91-205-73-187-55-169-13)131-107-19-23-111(149-107)133(99-31-123(215-83-197-65-179-47-161-5)145(225-93-207-75-189-57-171-15)124(32-99)216-84-198-66-180-48-162-6)115-39-103-105-41-117-135(101-35-127(219-87-201-69-183-51-165-9)147(227-95-209-77-191-59-173-17)128(36-101)220-88-202-70-184-52-166-10)113-25-21-109(151-113)132(98-29-121(213-81-195-63-177-45-159-3)144(224-92-206-74-188-56-170-14)122(30-98)214-82-196-64-178-46-160-4)110-22-26-114(152-110)136(102-37-129(221-89-203-71-185-53-167-11)148(228-96-210-78-192-60-174-18)130(38-102)222-90-204-72-186-54-168-12)118-42-106-104-40-116(154-140(104)137(139(103)153-115)138(141(105)155-117)142(106)156-118)134(112-24-20-108(131)150-112)100-33-125(217-85-199-67-181-49-163-7)146(226-94-208-76-190-58-172-16)126(34-100)218-86-200-68-182-50-164-8/h19-42,149,152,154-155H,43-96H2,1-18H3/b131-107-,131-108-,132-109-,132-110-,133-111-,133-115+,134-112-,134-116-,135-113+,135-117-,136-114+,136-118-.
What are the key properties of 8,13,18,27,32,37-hexakis[3,4,5-tris(methoxymethoxymethoxymethoxy)phenyl]-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene?
8,13,18,27,32,37-hexakis[3,4,5-tris(methoxymethoxymethoxymethoxy)phenyl]-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene has a molecular weight of 3233.13 g/mol, XLogP of 18.37, 132 rotatable bonds, 4 hydrogen bond donors, and 76 hydrogen bond acceptors.
Where does this data come from?
All data for 8,13,18,27,32,37-hexakis[3,4,5-tris(methoxymethoxymethoxymethoxy)phenyl]-20,25,41,42,43,46,47,48-octazadodecacyclo[36.2.1.14,7.19,12.114,17.119,22.123,26.128,31.133,36.02,24.03,21.05,40]octatetraconta-1,3(21),4,6,8,10,12(47),13,15,17,19,22(45),23,26(44),27,29,31(43),32,34,36,38(41),39-docosaene is sourced from PubChem (CID 102393765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).