4,5,9,10,14,15,19-heptakis(octylsulfanyl)-20-phenyl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene

About 4,5,9,10,14,15,19-heptakis(octylsulfanyl)-20-phenyl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene

4,5,9,10,14,15,19-heptakis(octylsulfanyl)-20-phenyl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene (PubChem CID 177396611) has the molecular formula C78H126N8S7 and a molecular weight of 1400.39 g/mol. Its IUPAC name is 4,5,9,10,14,15,19-heptakis(octylsulfanyl)-20-phenyl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene.

Molecular Properties

Compound Name	4,5,9,10,14,15,19-heptakis(octylsulfanyl)-20-phenyl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene
PubChem CID	177396611
Molecular Formula	C78H126N8S7
Molecular Weight	1400.39 g/mol
Exact Mass	1398.82
IUPAC Name	4,5,9,10,14,15,19-heptakis(octylsulfanyl)-20-phenyl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene
SMILES	CCCCCCCCSC1=C(SCCCCCCCC)c2nc1nc1[nH]c(nc3nc(nc4[nH]c(n2)c(SCCCCCCCC)c4SCCCCCCCC)C(c2ccccc2)=C3SCCCCCCCC)c(SCCCCCCCC)c1SCCCCCCCC
InChI	InChI=1S/C78H126N8S7/c1-8-15-22-29-36-46-55-87-64-63(62-53-44-43-45-54-62)71-79-72(64)81-74-67(90-58-49-39-32-25-18-11-4)68(91-59-50-40-33-26-19-12-5)76(83-74)85-78-70(93-61-52-42-35-28-21-14-7)69(92-60-51-41-34-27-20-13-6)77(86-78)84-75-66(89-57-48-38-31-24-17-10-3)65(73(80-71)82-75)88-56-47-37-30-23-16-9-2/h43-45,53-54H,8-42,46-52,55-61H2,1-7H3,(H2,79,80,81,82,83,84,85,86)
InChIKey	IZYGCVYPKUVLJD-UHFFFAOYSA-N
XLogP	27.73
TPSA	108.92 Å²
H-Bond Donors	2
H-Bond Acceptors	13
Rotatable Bonds	57
Heavy Atoms	93
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1400.39
LogP ≤ 5	27.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4,5,9,10,14,15,19-heptakis(octylsulfanyl)-20-phenyl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene?

The IUPAC name of 4,5,9,10,14,15,19-heptakis(octylsulfanyl)-20-phenyl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene (CID 177396611) is 4,5,9,10,14,15,19-heptakis(octylsulfanyl)-20-phenyl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene.

What is the SMILES notation for 4,5,9,10,14,15,19-heptakis(octylsulfanyl)-20-phenyl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene?

The canonical SMILES for 4,5,9,10,14,15,19-heptakis(octylsulfanyl)-20-phenyl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene is CCCCCCCCSC1=C(SCCCCCCCC)c2nc1nc1[nH]c(nc3nc(nc4[nH]c(n2)c(SCCCCCCCC)c4SCCCCCCCC)C(c2ccccc2)=C3SCCCCCCCC)c(SCCCCCCCC)c1SCCCCCCCC.

What is the InChIKey of 4,5,9,10,14,15,19-heptakis(octylsulfanyl)-20-phenyl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene?

The InChIKey is IZYGCVYPKUVLJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H126N8S7/c1-8-15-22-29-36-46-55-87-64-63(62-53-44-43-45-54-62)71-79-72(64)81-74-67(90-58-49-39-32-25-18-11-4)68(91-59-50-40-33-26-19-12-5)76(83-74)85-78-70(93-61-52-42-35-28-21-14-7)69(92-60-51-41-34-27-20-13-6)77(86-78)84-75-66(89-57-48-38-31-24-17-10-3)65(73(80-71)82-75)88-56-47-37-30-23-16-9-2/h43-45,53-54H,8-42,46-52,55-61H2,1-7H3,(H2,79,80,81,82,83,84,85,86).

What are the key properties of 4,5,9,10,14,15,19-heptakis(octylsulfanyl)-20-phenyl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene?

4,5,9,10,14,15,19-heptakis(octylsulfanyl)-20-phenyl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene has a molecular weight of 1400.39 g/mol, XLogP of 27.73, 57 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4,5,9,10,14,15,19-heptakis(octylsulfanyl)-20-phenyl-2,7,12,17,21,22,23,24-octazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-1(21),2,4,6,8(23),9,11,13,15,17,19-undecaene is sourced from PubChem (CID 177396611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).