38-(4-fluorophenyl)sulfanyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene

C38H21FN8S — CID 139729890

IUPAC38-(4-fluorophenyl)sulfanyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
SMILESFc1ccc(Sn2c3nc4nc(nc5[nH]c(nc6nc(nc2c2ccccc23)-c2ccccc2-6)c2ccccc52)-c2ccccc2-4)cc1
InChIInChI=1S/C38H21FN8S/c39-21-17-19-22(20-18-21)48-47-37-29-15-7-8-16-30(29)38(47)46-36-28-14-6-4-12-26(28)34(44-36)42-32-24-10-2-1-9-23(24)31(40-32)41-33-25-11-3-5-13-27(25)35(43-33)45-37/h1-20H,(H,40,41,42,43,44,45,46)
InChIKeyVMANZRUVXSSIHI-UHFFFAOYSA-N
MW640.71 g/mol
LogP9.04
Rot. Bonds2

About 38-(4-fluorophenyl)sulfanyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene

38-(4-fluorophenyl)sulfanyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene (PubChem CID 139729890) has the molecular formula C38H21FN8S and a molecular weight of 640.71 g/mol. Its IUPAC name is 38-(4-fluorophenyl)sulfanyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene.

Molecular Properties

Compound Name38-(4-fluorophenyl)sulfanyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
PubChem CID139729890
Molecular FormulaC38H21FN8S
Molecular Weight640.71 g/mol
Exact Mass640.16
IUPAC Name38-(4-fluorophenyl)sulfanyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene
SMILESFc1ccc(Sn2c3nc4nc(nc5[nH]c(nc6nc(nc2c2ccccc23)-c2ccccc2-6)c2ccccc52)-c2ccccc2-4)cc1
InChIInChI=1S/C38H21FN8S/c39-21-17-19-22(20-18-21)48-47-37-29-15-7-8-16-30(29)38(47)46-36-28-14-6-4-12-26(28)34(44-36)42-32-24-10-2-1-9-23(24)31(40-32)41-33-25-11-3-5-13-27(25)35(43-33)45-37/h1-20H,(H,40,41,42,43,44,45,46)
InChIKeyVMANZRUVXSSIHI-UHFFFAOYSA-N
XLogP9.04
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.71
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 38-(4-fluorophenyl)sulfanyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 38-(4-fluorophenyl)sulfanyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene?
The IUPAC name of 38-(4-fluorophenyl)sulfanyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene (CID 139729890) is 38-(4-fluorophenyl)sulfanyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene.
What is the SMILES notation for 38-(4-fluorophenyl)sulfanyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene?
The canonical SMILES for 38-(4-fluorophenyl)sulfanyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene is Fc1ccc(Sn2c3nc4nc(nc5[nH]c(nc6nc(nc2c2ccccc23)-c2ccccc2-6)c2ccccc52)-c2ccccc2-4)cc1.
What is the InChIKey of 38-(4-fluorophenyl)sulfanyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene?
The InChIKey is VMANZRUVXSSIHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21FN8S/c39-21-17-19-22(20-18-21)48-47-37-29-15-7-8-16-30(29)38(47)46-36-28-14-6-4-12-26(28)34(44-36)42-32-24-10-2-1-9-23(24)31(40-32)41-33-25-11-3-5-13-27(25)35(43-33)45-37/h1-20H,(H,40,41,42,43,44,45,46).
What are the key properties of 38-(4-fluorophenyl)sulfanyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene?
38-(4-fluorophenyl)sulfanyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene has a molecular weight of 640.71 g/mol, XLogP of 9.04, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 38-(4-fluorophenyl)sulfanyl-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(37),2,4,6,8,10,12(39),13,15,17,19,21,23,25,27,29,31,33,35-nonadecaene is sourced from PubChem (CID 139729890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).