14-dibenzofuran-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20,22,24,27-tridecaene

C38H21N3OS — CID 118615429

IUPAC14-dibenzofuran-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20,22,24,27-tridecaene
SMILESC1=CC2=Nc3c(n4c5cc6sc7ccccc7c6cc5c5cc(-c6ccc7oc8ccccc8c7c6)cc3c54)NC2C=C1
InChIInChI=1S/C38H21N3OS/c1-5-11-32-22(7-1)25-15-20(13-14-33(25)42-32)21-16-27-24-18-26-23-8-2-6-12-34(23)43-35(26)19-31(24)41-37(27)28(17-21)36-38(41)40-30-10-4-3-9-29(30)39-36/h1-19,30,40H
InChIKeyBHJGQRAXIMVBEI-UHFFFAOYSA-N
MW567.67 g/mol
LogP10.61
Rot. Bonds1

About 14-dibenzofuran-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20,22,24,27-tridecaene

14-dibenzofuran-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20,22,24,27-tridecaene (PubChem CID 118615429) has the molecular formula C38H21N3OS and a molecular weight of 567.67 g/mol. Its IUPAC name is 14-dibenzofuran-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20,22,24,27-tridecaene.

Molecular Properties

Compound Name14-dibenzofuran-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20,22,24,27-tridecaene
PubChem CID118615429
Molecular FormulaC38H21N3OS
Molecular Weight567.67 g/mol
Exact Mass567.14
IUPAC Name14-dibenzofuran-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20,22,24,27-tridecaene
SMILESC1=CC2=Nc3c(n4c5cc6sc7ccccc7c6cc5c5cc(-c6ccc7oc8ccccc8c7c6)cc3c54)NC2C=C1
InChIInChI=1S/C38H21N3OS/c1-5-11-32-22(7-1)25-15-20(13-14-33(25)42-32)21-16-27-24-18-26-23-8-2-6-12-34(23)43-35(26)19-31(24)41-37(27)28(17-21)36-38(41)40-30-10-4-3-9-29(30)39-36/h1-19,30,40H
InChIKeyBHJGQRAXIMVBEI-UHFFFAOYSA-N
XLogP10.61
TPSA41.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500567.67
LogP ≤ 510.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 14-dibenzofuran-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20,22,24,27-tridecaene with MolForge

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Related Compounds

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CID 118615760
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Frequently Asked Questions

What is the IUPAC name of 14-dibenzofuran-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20,22,24,27-tridecaene?
The IUPAC name of 14-dibenzofuran-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20,22,24,27-tridecaene (CID 118615429) is 14-dibenzofuran-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20,22,24,27-tridecaene.
What is the SMILES notation for 14-dibenzofuran-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20,22,24,27-tridecaene?
The canonical SMILES for 14-dibenzofuran-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20,22,24,27-tridecaene is C1=CC2=Nc3c(n4c5cc6sc7ccccc7c6cc5c5cc(-c6ccc7oc8ccccc8c7c6)cc3c54)NC2C=C1.
What is the InChIKey of 14-dibenzofuran-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20,22,24,27-tridecaene?
The InChIKey is BHJGQRAXIMVBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21N3OS/c1-5-11-32-22(7-1)25-15-20(13-14-33(25)42-32)21-16-27-24-18-26-23-8-2-6-12-34(23)43-35(26)19-31(24)41-37(27)28(17-21)36-38(41)40-30-10-4-3-9-29(30)39-36/h1-19,30,40H.
What are the key properties of 14-dibenzofuran-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20,22,24,27-tridecaene?
14-dibenzofuran-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20,22,24,27-tridecaene has a molecular weight of 567.67 g/mol, XLogP of 10.61, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 14-dibenzofuran-2-yl-26-thia-1,3,10-triazaoctacyclo[14.13.1.02,11.04,9.012,30.017,29.019,27.020,25]triaconta-2(11),5,7,9,12,14,16(30),17(29),18,20,22,24,27-tridecaene is sourced from PubChem (CID 118615429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).