12-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzofuro[2,3-a]carbazole

C32H17N3OS — CID 129297663

IUPAC12-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc2c(c1)Sc1cccc3nc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)nc-2c13
InChIInChI=1S/C32H17N3OS/c1-4-12-24-18(8-1)20-16-17-21-19-9-2-5-13-25(19)36-31(21)30(20)35(24)32-33-23-11-7-15-27-28(23)29(34-32)22-10-3-6-14-26(22)37-27/h1-17H
InChIKeyICPNQLDGFFPXEL-UHFFFAOYSA-N
MW491.58 g/mol
LogP8.76
Rot. Bonds1

About 12-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzofuro[2,3-a]carbazole

12-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzofuro[2,3-a]carbazole (PubChem CID 129297663) has the molecular formula C32H17N3OS and a molecular weight of 491.58 g/mol. Its IUPAC name is 12-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzofuro[2,3-a]carbazole.

Molecular Properties

Compound Name12-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzofuro[2,3-a]carbazole
PubChem CID129297663
Molecular FormulaC32H17N3OS
Molecular Weight491.58 g/mol
Exact Mass491.11
IUPAC Name12-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzofuro[2,3-a]carbazole
SMILESc1ccc2c(c1)Sc1cccc3nc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)nc-2c13
InChIInChI=1S/C32H17N3OS/c1-4-12-24-18(8-1)20-16-17-21-19-9-2-5-13-25(19)36-31(21)30(20)35(24)32-33-23-11-7-15-27-28(23)29(34-32)22-10-3-6-14-26(22)37-27/h1-17H
InChIKeyICPNQLDGFFPXEL-UHFFFAOYSA-N
XLogP8.76
TPSA43.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.58
LogP ≤ 58.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 12-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzofuro[2,3-a]carbazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzofuro[2,3-a]carbazole?
The IUPAC name of 12-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzofuro[2,3-a]carbazole (CID 129297663) is 12-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzofuro[2,3-a]carbazole.
What is the SMILES notation for 12-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzofuro[2,3-a]carbazole?
The canonical SMILES for 12-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzofuro[2,3-a]carbazole is c1ccc2c(c1)Sc1cccc3nc(-n4c5ccccc5c5ccc6c7ccccc7oc6c54)nc-2c13.
What is the InChIKey of 12-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzofuro[2,3-a]carbazole?
The InChIKey is ICPNQLDGFFPXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H17N3OS/c1-4-12-24-18(8-1)20-16-17-21-19-9-2-5-13-25(19)36-31(21)30(20)35(24)32-33-23-11-7-15-27-28(23)29(34-32)22-10-3-6-14-26(22)37-27/h1-17H.
What are the key properties of 12-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzofuro[2,3-a]carbazole?
12-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzofuro[2,3-a]carbazole has a molecular weight of 491.58 g/mol, XLogP of 8.76, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(8-thia-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaen-15-yl)-[1]benzofuro[2,3-a]carbazole is sourced from PubChem (CID 129297663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).