6,7,15,16,24,25,33,34-octahexadecyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

C160H274N8 — CID 135810731

IUPAC6,7,15,16,24,25,33,34-octahexadecyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
SMILESCCCCCCCCCCCCCCCCc1cc2c(cc1CCCCCCCCCCCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(CCCCCCCCCCCCCCCC)c(CCCCCCCCCCCCCCCC)cc41)-c1cc(CCCCCCCCCCCCCCCC)c(CCCCCCCCCCCCCCCC)cc1-3)c1cc(CCCCCCCCCCCCCCCC)c(CCCCCCCCCCCCCCCC)cc21
InChIInChI=1S/C160H274N8/c1-9-17-25-33-41-49-57-65-73-81-89-97-105-113-121-137-129-145-146(130-138(137)122-114-106-98-90-82-74-66-58-50-42-34-26-18-10-2)154-161-153(145)165-155-147-131-139(123-115-107-99-91-83-75-67-59-51-43-35-27-19-11-3)140(124-116-108-100-92-84-76-68-60-52-44-36-28-20-12-4)132-148(147)157(162-155)167-159-151-135-143(127-119-111-103-95-87-79-71-63-55-47-39-31-23-15-7)144(128-120-112-104-96-88-80-72-64-56-48-40-32-24-16-8)136-152(151)160(164-159)168-158-150-134-142(126-118-110-102-94-86-78-70-62-54-46-38-30-22-14-6)141(133-149(150)156(163-158)166-154)125-117-109-101-93-85-77-69-61-53-45-37-29-21-13-5/h129-136H,9-128H2,1-8H3,(H2,161,162,163,164,165,166,167,168)
InChIKeyPVSFJFOFCDFJEW-UHFFFAOYSA-N
MW2310.01 g/mol
LogP55.06
Rot. Bonds120

About 6,7,15,16,24,25,33,34-octahexadecyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

6,7,15,16,24,25,33,34-octahexadecyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (PubChem CID 135810731) has the molecular formula C160H274N8 and a molecular weight of 2310.01 g/mol. Its IUPAC name is 6,7,15,16,24,25,33,34-octahexadecyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.

Molecular Properties

Compound Name6,7,15,16,24,25,33,34-octahexadecyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
PubChem CID135810731
Molecular FormulaC160H274N8
Molecular Weight2310.01 g/mol
Exact Mass2308.17
IUPAC Name6,7,15,16,24,25,33,34-octahexadecyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
SMILESCCCCCCCCCCCCCCCCc1cc2c(cc1CCCCCCCCCCCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(CCCCCCCCCCCCCCCC)c(CCCCCCCCCCCCCCCC)cc41)-c1cc(CCCCCCCCCCCCCCCC)c(CCCCCCCCCCCCCCCC)cc1-3)c1cc(CCCCCCCCCCCCCCCC)c(CCCCCCCCCCCCCCCC)cc21
InChIInChI=1S/C160H274N8/c1-9-17-25-33-41-49-57-65-73-81-89-97-105-113-121-137-129-145-146(130-138(137)122-114-106-98-90-82-74-66-58-50-42-34-26-18-10-2)154-161-153(145)165-155-147-131-139(123-115-107-99-91-83-75-67-59-51-43-35-27-19-11-3)140(124-116-108-100-92-84-76-68-60-52-44-36-28-20-12-4)132-148(147)157(162-155)167-159-151-135-143(127-119-111-103-95-87-79-71-63-55-47-39-31-23-15-7)144(128-120-112-104-96-88-80-72-64-56-48-40-32-24-16-8)136-152(151)160(164-159)168-158-150-134-142(126-118-110-102-94-86-78-70-62-54-46-38-30-22-14-6)141(133-149(150)156(163-158)166-154)125-117-109-101-93-85-77-69-61-53-45-37-29-21-13-5/h129-136H,9-128H2,1-8H3,(H2,161,162,163,164,165,166,167,168)
InChIKeyPVSFJFOFCDFJEW-UHFFFAOYSA-N
XLogP55.06
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds120
Heavy Atoms168
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5002310.01
LogP ≤ 555.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,7,15,16,24,25,33,34-octahexadecyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-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 6,7,15,16,24,25,33,34-octahexadecyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The IUPAC name of 6,7,15,16,24,25,33,34-octahexadecyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (CID 135810731) is 6,7,15,16,24,25,33,34-octahexadecyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.
What is the SMILES notation for 6,7,15,16,24,25,33,34-octahexadecyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The canonical SMILES for 6,7,15,16,24,25,33,34-octahexadecyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is CCCCCCCCCCCCCCCCc1cc2c(cc1CCCCCCCCCCCCCCCC)-c1nc-2nc2[nH]c(nc3nc(nc4[nH]c(n1)c1cc(CCCCCCCCCCCCCCCC)c(CCCCCCCCCCCCCCCC)cc41)-c1cc(CCCCCCCCCCCCCCCC)c(CCCCCCCCCCCCCCCC)cc1-3)c1cc(CCCCCCCCCCCCCCCC)c(CCCCCCCCCCCCCCCC)cc21.
What is the InChIKey of 6,7,15,16,24,25,33,34-octahexadecyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The InChIKey is PVSFJFOFCDFJEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C160H274N8/c1-9-17-25-33-41-49-57-65-73-81-89-97-105-113-121-137-129-145-146(130-138(137)122-114-106-98-90-82-74-66-58-50-42-34-26-18-10-2)154-161-153(145)165-155-147-131-139(123-115-107-99-91-83-75-67-59-51-43-35-27-19-11-3)140(124-116-108-100-92-84-76-68-60-52-44-36-28-20-12-4)132-148(147)157(162-155)167-159-151-135-143(127-119-111-103-95-87-79-71-63-55-47-39-31-23-15-7)144(128-120-112-104-96-88-80-72-64-56-48-40-32-24-16-8)136-152(151)160(164-159)168-158-150-134-142(126-118-110-102-94-86-78-70-62-54-46-38-30-22-14-6)141(133-149(150)156(163-158)166-154)125-117-109-101-93-85-77-69-61-53-45-37-29-21-13-5/h129-136H,9-128H2,1-8H3,(H2,161,162,163,164,165,166,167,168).
What are the key properties of 6,7,15,16,24,25,33,34-octahexadecyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
6,7,15,16,24,25,33,34-octahexadecyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene has a molecular weight of 2310.01 g/mol, XLogP of 55.06, 120 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,15,16,24,25,33,34-octahexadecyl-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(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is sourced from PubChem (CID 135810731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).