5,8,14,17,23,26,32,35-octakis-decyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

C112H178N8 — CID 135448986

IUPAC5,8,14,17,23,26,32,35-octakis-decyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESCCCCCCCCCCc1ccc(CCCCCCCCCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(CCCCCCCCCC)ccc(CCCCCCCCCC)c41)-c1c(CCCCCCCCCC)ccc(CCCCCCCCCC)c1-3)c1c(CCCCCCCCCC)ccc(CCCCCCCCCC)c21
InChIInChI=1S/C112H178N8/c1-9-17-25-33-41-49-57-65-73-89-81-82-90(74-66-58-50-42-34-26-18-10-2)98-97(89)105-113-106(98)118-108-101-93(77-69-61-53-45-37-29-21-13-5)85-86-94(78-70-62-54-46-38-30-22-14-6)102(101)110(115-108)120-112-104-96(80-72-64-56-48-40-32-24-16-8)88-87-95(79-71-63-55-47-39-31-23-15-7)103(104)111(116-112)119-109-100-92(76-68-60-52-44-36-28-20-12-4)84-83-91(99(100)107(114-109)117-105)75-67-59-51-43-35-27-19-11-3/h81-88H,9-80H2,1-8H3,(H2,113,114,115,116,117,118,119,120)
InChIKeyOIINSDUIWNPVKL-UHFFFAOYSA-N
MW1636.71 g/mol
LogP36.33
Rot. Bonds72

About 5,8,14,17,23,26,32,35-octakis-decyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene

5,8,14,17,23,26,32,35-octakis-decyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (PubChem CID 135448986) has the molecular formula C112H178N8 and a molecular weight of 1636.71 g/mol. Its IUPAC name is 5,8,14,17,23,26,32,35-octakis-decyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.

Molecular Properties

Compound Name5,8,14,17,23,26,32,35-octakis-decyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
PubChem CID135448986
Molecular FormulaC112H178N8
Molecular Weight1636.71 g/mol
Exact Mass1635.42
IUPAC Name5,8,14,17,23,26,32,35-octakis-decyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene
SMILESCCCCCCCCCCc1ccc(CCCCCCCCCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(CCCCCCCCCC)ccc(CCCCCCCCCC)c41)-c1c(CCCCCCCCCC)ccc(CCCCCCCCCC)c1-3)c1c(CCCCCCCCCC)ccc(CCCCCCCCCC)c21
InChIInChI=1S/C112H178N8/c1-9-17-25-33-41-49-57-65-73-89-81-82-90(74-66-58-50-42-34-26-18-10-2)98-97(89)105-113-106(98)118-108-101-93(77-69-61-53-45-37-29-21-13-5)85-86-94(78-70-62-54-46-38-30-22-14-6)102(101)110(115-108)120-112-104-96(80-72-64-56-48-40-32-24-16-8)88-87-95(79-71-63-55-47-39-31-23-15-7)103(104)111(116-112)119-109-100-92(76-68-60-52-44-36-28-20-12-4)84-83-91(99(100)107(114-109)117-105)75-67-59-51-43-35-27-19-11-3/h81-88H,9-80H2,1-8H3,(H2,113,114,115,116,117,118,119,120)
InChIKeyOIINSDUIWNPVKL-UHFFFAOYSA-N
XLogP36.33
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds72
Heavy Atoms120
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001636.71
LogP ≤ 536.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5,8,14,17,23,26,32,35-octakis-decyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene with MolForge

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Related Compounds

Phthalocyanine
CID 86280045
Nickel phthalocyanine
CID 73295
Copper phthalocyanine
CID 6531516
Zinc Phthalocyanine
CID 114933
Cobalt phthalocyanine
CID 76829
Manganese phthalocyanine
CID 6508743
Manganese, [29H,31H-phthalocyaninato(2-)-N29,N30,N31,N32]-, (SP-4-1)-
CID 135702311
Iron(II) phthalocyanine
CID 123025
Copper monochlorophthalocyanine
CID 138394853
Titanium, oxo(29H,31H-phthalocyaninato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-, (SP-5-12)-
CID 168494
Aluminum, chloro(29H,31H-phthalocyaninato(2-)-kappaN29,kappaN30,kappaN31,kappaN32)-, (SP-5-12)-
CID 123667
Oxo(29H,31H-phthalocyaninato(2-)-N29,N30,N31,N32)vanadium
CID 161002

Frequently Asked Questions

What is the IUPAC name of 5,8,14,17,23,26,32,35-octakis-decyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The IUPAC name of 5,8,14,17,23,26,32,35-octakis-decyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene (CID 135448986) is 5,8,14,17,23,26,32,35-octakis-decyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene.
What is the SMILES notation for 5,8,14,17,23,26,32,35-octakis-decyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The canonical SMILES for 5,8,14,17,23,26,32,35-octakis-decyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is CCCCCCCCCCc1ccc(CCCCCCCCCC)c2c1-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1c(CCCCCCCCCC)ccc(CCCCCCCCCC)c41)-c1c(CCCCCCCCCC)ccc(CCCCCCCCCC)c1-3)c1c(CCCCCCCCCC)ccc(CCCCCCCCCC)c21.
What is the InChIKey of 5,8,14,17,23,26,32,35-octakis-decyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
The InChIKey is OIINSDUIWNPVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H178N8/c1-9-17-25-33-41-49-57-65-73-89-81-82-90(74-66-58-50-42-34-26-18-10-2)98-97(89)105-113-106(98)118-108-101-93(77-69-61-53-45-37-29-21-13-5)85-86-94(78-70-62-54-46-38-30-22-14-6)102(101)110(115-108)120-112-104-96(80-72-64-56-48-40-32-24-16-8)88-87-95(79-71-63-55-47-39-31-23-15-7)103(104)111(116-112)119-109-100-92(76-68-60-52-44-36-28-20-12-4)84-83-91(99(100)107(114-109)117-105)75-67-59-51-43-35-27-19-11-3/h81-88H,9-80H2,1-8H3,(H2,113,114,115,116,117,118,119,120).
What are the key properties of 5,8,14,17,23,26,32,35-octakis-decyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene?
5,8,14,17,23,26,32,35-octakis-decyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene has a molecular weight of 1636.71 g/mol, XLogP of 36.33, 72 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,8,14,17,23,26,32,35-octakis-decyl-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene is sourced from PubChem (CID 135448986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).