4,5,9,10,14,15,19,20-octakis(undec-10-ynylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene

C104H154N8S8 — CID 102500873

IUPAC4,5,9,10,14,15,19,20-octakis(undec-10-ynylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene
SMILESC#CCCCCCCCCCSC1=C(SCCCCCCCCCC#C)c2nc1nc1nc(nc3[nH]c(nc4[nH]c(n2)c(SCCCCCCCCCC#C)c4SCCCCCCCCCC#C)c(SCCCCCCCCCC#C)c3SCCCCCCCCCC#C)C(SCCCCCCCCCC#C)=C1SCCCCCCCCCC#C
InChIInChI=1S/C104H154N8S8/c1-9-17-25-33-41-49-57-65-73-81-113-89-90(114-82-74-66-58-50-42-34-26-18-10-2)98-105-97(89)109-99-91(115-83-75-67-59-51-43-35-27-19-11-3)92(116-84-76-68-60-52-44-36-28-20-12-4)101(106-99)111-103-95(119-87-79-71-63-55-47-39-31-23-15-7)96(120-88-80-72-64-56-48-40-32-24-16-8)104(108-103)112-102-94(118-86-78-70-62-54-46-38-30-22-14-6)93(100(107-102)110-98)117-85-77-69-61-53-45-37-29-21-13-5/h1-8H,17-88H2,(H2,105,106,107,108,109,110,111,112)
InChIKeyBFIUIAYUZDSMJT-UHFFFAOYSA-N
MW1772.97 g/mol
LogP32.88
Rot. Bonds80

About 4,5,9,10,14,15,19,20-octakis(undec-10-ynylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene

4,5,9,10,14,15,19,20-octakis(undec-10-ynylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene (PubChem CID 102500873) has the molecular formula C104H154N8S8 and a molecular weight of 1772.97 g/mol. Its IUPAC name is 4,5,9,10,14,15,19,20-octakis(undec-10-ynylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene.

Molecular Properties

Compound Name4,5,9,10,14,15,19,20-octakis(undec-10-ynylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene
PubChem CID102500873
Molecular FormulaC104H154N8S8
Molecular Weight1772.97 g/mol
Exact Mass1771.01
IUPAC Name4,5,9,10,14,15,19,20-octakis(undec-10-ynylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene
SMILESC#CCCCCCCCCCSC1=C(SCCCCCCCCCC#C)c2nc1nc1nc(nc3[nH]c(nc4[nH]c(n2)c(SCCCCCCCCCC#C)c4SCCCCCCCCCC#C)c(SCCCCCCCCCC#C)c3SCCCCCCCCCC#C)C(SCCCCCCCCCC#C)=C1SCCCCCCCCCC#C
InChIInChI=1S/C104H154N8S8/c1-9-17-25-33-41-49-57-65-73-81-113-89-90(114-82-74-66-58-50-42-34-26-18-10-2)98-105-97(89)109-99-91(115-83-75-67-59-51-43-35-27-19-11-3)92(116-84-76-68-60-52-44-36-28-20-12-4)101(106-99)111-103-95(119-87-79-71-63-55-47-39-31-23-15-7)96(120-88-80-72-64-56-48-40-32-24-16-8)104(108-103)112-102-94(118-86-78-70-62-54-46-38-30-22-14-6)93(100(107-102)110-98)117-85-77-69-61-53-45-37-29-21-13-5/h1-8H,17-88H2,(H2,105,106,107,108,109,110,111,112)
InChIKeyBFIUIAYUZDSMJT-UHFFFAOYSA-N
XLogP32.88
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds80
Heavy Atoms120
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001772.97
LogP ≤ 532.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4,5,9,10,14,15,19,20-octakis(undec-10-ynylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,5,9,10,14,15,19,20-octakis(undec-10-ynylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene?
The IUPAC name of 4,5,9,10,14,15,19,20-octakis(undec-10-ynylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene (CID 102500873) is 4,5,9,10,14,15,19,20-octakis(undec-10-ynylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene.
What is the SMILES notation for 4,5,9,10,14,15,19,20-octakis(undec-10-ynylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene?
The canonical SMILES for 4,5,9,10,14,15,19,20-octakis(undec-10-ynylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene is C#CCCCCCCCCCSC1=C(SCCCCCCCCCC#C)c2nc1nc1nc(nc3[nH]c(nc4[nH]c(n2)c(SCCCCCCCCCC#C)c4SCCCCCCCCCC#C)c(SCCCCCCCCCC#C)c3SCCCCCCCCCC#C)C(SCCCCCCCCCC#C)=C1SCCCCCCCCCC#C.
What is the InChIKey of 4,5,9,10,14,15,19,20-octakis(undec-10-ynylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene?
The InChIKey is BFIUIAYUZDSMJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H154N8S8/c1-9-17-25-33-41-49-57-65-73-81-113-89-90(114-82-74-66-58-50-42-34-26-18-10-2)98-105-97(89)109-99-91(115-83-75-67-59-51-43-35-27-19-11-3)92(116-84-76-68-60-52-44-36-28-20-12-4)101(106-99)111-103-95(119-87-79-71-63-55-47-39-31-23-15-7)96(120-88-80-72-64-56-48-40-32-24-16-8)104(108-103)112-102-94(118-86-78-70-62-54-46-38-30-22-14-6)93(100(107-102)110-98)117-85-77-69-61-53-45-37-29-21-13-5/h1-8H,17-88H2,(H2,105,106,107,108,109,110,111,112).
What are the key properties of 4,5,9,10,14,15,19,20-octakis(undec-10-ynylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene?
4,5,9,10,14,15,19,20-octakis(undec-10-ynylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene has a molecular weight of 1772.97 g/mol, XLogP of 32.88, 80 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5,9,10,14,15,19,20-octakis(undec-10-ynylsulfanyl)-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1,3,5,7,9,11,13(22),14,16,18(21),19-undecaene is sourced from PubChem (CID 102500873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).