8-carbazol-9-yl-4-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)-[1]benzofuro[3,2-b]pyridine

C33H18N4OS — CID 130191522

IUPAC8-carbazol-9-yl-4-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)-[1]benzofuro[3,2-b]pyridine
SMILESc1cnc2c(c1)sc1ccc(-c3ccnc4c3oc3ccc(-n5c6ccccc6c6ccccc65)cc34)nc12
InChIInChI=1S/C33H18N4OS/c1-3-8-25-20(6-1)21-7-2-4-9-26(21)37(25)19-11-13-27-23(18-19)30-33(38-27)22(15-17-35-30)24-12-14-29-32(36-24)31-28(39-29)10-5-16-34-31/h1-18H
InChIKeyBUWFBAFMXSANCY-UHFFFAOYSA-N
MW518.60 g/mol
LogP8.90
Rot. Bonds2

About 8-carbazol-9-yl-4-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)-[1]benzofuro[3,2-b]pyridine

8-carbazol-9-yl-4-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)-[1]benzofuro[3,2-b]pyridine (PubChem CID 130191522) has the molecular formula C33H18N4OS and a molecular weight of 518.60 g/mol. Its IUPAC name is 8-carbazol-9-yl-4-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)-[1]benzofuro[3,2-b]pyridine.

Molecular Properties

Compound Name8-carbazol-9-yl-4-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)-[1]benzofuro[3,2-b]pyridine
PubChem CID130191522
Molecular FormulaC33H18N4OS
Molecular Weight518.60 g/mol
Exact Mass518.12
IUPAC Name8-carbazol-9-yl-4-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)-[1]benzofuro[3,2-b]pyridine
SMILESc1cnc2c(c1)sc1ccc(-c3ccnc4c3oc3ccc(-n5c6ccccc6c6ccccc65)cc34)nc12
InChIInChI=1S/C33H18N4OS/c1-3-8-25-20(6-1)21-7-2-4-9-26(21)37(25)19-11-13-27-23(18-19)30-33(38-27)22(15-17-35-30)24-12-14-29-32(36-24)31-28(39-29)10-5-16-34-31/h1-18H
InChIKeyBUWFBAFMXSANCY-UHFFFAOYSA-N
XLogP8.90
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.60
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-carbazol-9-yl-4-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)-[1]benzofuro[3,2-b]pyridine?
The IUPAC name of 8-carbazol-9-yl-4-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)-[1]benzofuro[3,2-b]pyridine (CID 130191522) is 8-carbazol-9-yl-4-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)-[1]benzofuro[3,2-b]pyridine.
What is the SMILES notation for 8-carbazol-9-yl-4-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)-[1]benzofuro[3,2-b]pyridine?
The canonical SMILES for 8-carbazol-9-yl-4-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)-[1]benzofuro[3,2-b]pyridine is c1cnc2c(c1)sc1ccc(-c3ccnc4c3oc3ccc(-n5c6ccccc6c6ccccc65)cc34)nc12.
What is the InChIKey of 8-carbazol-9-yl-4-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)-[1]benzofuro[3,2-b]pyridine?
The InChIKey is BUWFBAFMXSANCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18N4OS/c1-3-8-25-20(6-1)21-7-2-4-9-26(21)37(25)19-11-13-27-23(18-19)30-33(38-27)22(15-17-35-30)24-12-14-29-32(36-24)31-28(39-29)10-5-16-34-31/h1-18H.
What are the key properties of 8-carbazol-9-yl-4-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)-[1]benzofuro[3,2-b]pyridine?
8-carbazol-9-yl-4-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)-[1]benzofuro[3,2-b]pyridine has a molecular weight of 518.60 g/mol, XLogP of 8.90, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-carbazol-9-yl-4-(8-thia-3,13-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)-[1]benzofuro[3,2-b]pyridine is sourced from PubChem (CID 130191522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).