14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene

C38H19N3OS — CID 129092653

IUPAC14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene
SMILESc1ccc2nc3c(nc2c1)c1cc2c4ccccc4sc2c2c4cccc(-c5ccc6oc7ccccc7c6c5)c4n3c12
InChIInChI=1S/C38H19N3OS/c1-5-14-30-22(8-1)25-18-20(16-17-31(25)42-30)21-10-7-11-24-33-36-27(19-26-23-9-2-6-15-32(23)43-37(26)33)34-38(41(36)35(21)24)40-29-13-4-3-12-28(29)39-34/h1-19H
InChIKeyFSVGKZJRUNSRHG-UHFFFAOYSA-N
MW565.66 g/mol
LogP10.71
Rot. Bonds1

About 14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene

14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene (PubChem CID 129092653) has the molecular formula C38H19N3OS and a molecular weight of 565.66 g/mol. Its IUPAC name is 14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene.

Molecular Properties

Compound Name14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene
PubChem CID129092653
Molecular FormulaC38H19N3OS
Molecular Weight565.66 g/mol
Exact Mass565.12
IUPAC Name14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene
SMILESc1ccc2nc3c(nc2c1)c1cc2c4ccccc4sc2c2c4cccc(-c5ccc6oc7ccccc7c6c5)c4n3c12
InChIInChI=1S/C38H19N3OS/c1-5-14-30-22(8-1)25-18-20(16-17-31(25)42-30)21-10-7-11-24-33-36-27(19-26-23-9-2-6-15-32(23)43-37(26)33)34-38(41(36)35(21)24)40-29-13-4-3-12-28(29)39-34/h1-19H
InChIKeyFSVGKZJRUNSRHG-UHFFFAOYSA-N
XLogP10.71
TPSA43.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.66
LogP ≤ 510.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene?
The IUPAC name of 14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene (CID 129092653) is 14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene.
What is the SMILES notation for 14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene?
The canonical SMILES for 14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene is c1ccc2nc3c(nc2c1)c1cc2c4ccccc4sc2c2c4cccc(-c5ccc6oc7ccccc7c6c5)c4n3c12.
What is the InChIKey of 14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene?
The InChIKey is FSVGKZJRUNSRHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H19N3OS/c1-5-14-30-22(8-1)25-18-20(16-17-31(25)42-30)21-10-7-11-24-33-36-27(19-26-23-9-2-6-15-32(23)43-37(26)33)34-38(41(36)35(21)24)40-29-13-4-3-12-28(29)39-34/h1-19H.
What are the key properties of 14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene?
14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene has a molecular weight of 565.66 g/mol, XLogP of 10.71, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-dibenzofuran-2-yl-21-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.022,27]triaconta-1(30),2,4,6,8,10,13(18),14,16,19,22,24,26,28-tetradecaene is sourced from PubChem (CID 129092653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).