15-dibenzofuran-2-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene

C38H19N3OS — CID 118615901

IUPAC15-dibenzofuran-2-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene
SMILESc1ccc2nc3c(nc2c1)c1cc2sc4ccccc4c2c2c4ccc(-c5ccc6oc7ccccc7c6c5)cc4n3c12
InChIInChI=1S/C38H19N3OS/c1-5-11-30-22(7-1)25-17-20(14-16-31(25)42-30)21-13-15-23-29(18-21)41-37-26(36-38(41)40-28-10-4-3-9-27(28)39-36)19-33-34(35(23)37)24-8-2-6-12-32(24)43-33/h1-19H
InChIKeyCUDLBPWYFYCXJZ-UHFFFAOYSA-N
MW565.66 g/mol
LogP10.71
Rot. Bonds1

About 15-dibenzofuran-2-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene

15-dibenzofuran-2-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene (PubChem CID 118615901) has the molecular formula C38H19N3OS and a molecular weight of 565.66 g/mol. Its IUPAC name is 15-dibenzofuran-2-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene.

Molecular Properties

Compound Name15-dibenzofuran-2-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene
PubChem CID118615901
Molecular FormulaC38H19N3OS
Molecular Weight565.66 g/mol
Exact Mass565.12
IUPAC Name15-dibenzofuran-2-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene
SMILESc1ccc2nc3c(nc2c1)c1cc2sc4ccccc4c2c2c4ccc(-c5ccc6oc7ccccc7c6c5)cc4n3c12
InChIInChI=1S/C38H19N3OS/c1-5-11-30-22(7-1)25-17-20(14-16-31(25)42-30)21-13-15-23-29(18-21)41-37-26(36-38(41)40-28-10-4-3-9-27(28)39-36)19-33-34(35(23)37)24-8-2-6-12-32(24)43-33/h1-19H
InChIKeyCUDLBPWYFYCXJZ-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 15-dibenzofuran-2-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 15-dibenzofuran-2-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene?
The IUPAC name of 15-dibenzofuran-2-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene (CID 118615901) is 15-dibenzofuran-2-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene.
What is the SMILES notation for 15-dibenzofuran-2-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene?
The canonical SMILES for 15-dibenzofuran-2-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene is c1ccc2nc3c(nc2c1)c1cc2sc4ccccc4c2c2c4ccc(-c5ccc6oc7ccccc7c6c5)cc4n3c12.
What is the InChIKey of 15-dibenzofuran-2-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene?
The InChIKey is CUDLBPWYFYCXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H19N3OS/c1-5-11-30-22(7-1)25-17-20(14-16-31(25)42-30)21-13-15-23-29(18-21)41-37-26(36-38(41)40-28-10-4-3-9-27(28)39-36)19-33-34(35(23)37)24-8-2-6-12-32(24)43-33/h1-19H.
What are the key properties of 15-dibenzofuran-2-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene?
15-dibenzofuran-2-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-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 15-dibenzofuran-2-yl-27-thia-3,10,12-triazaoctacyclo[17.10.1.02,11.04,9.012,30.013,18.020,28.021,26]triaconta-1(29),2,4,6,8,10,13(18),14,16,19(30),20(28),21,23,25-tetradecaene is sourced from PubChem (CID 118615901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).