4,12-bis(9-phenyl-[1,2,4]triazino[6,5-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C40H22N10O — CID 118517150

IUPAC4,12-bis(9-phenyl-[1,2,4]triazino[6,5-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1ccc(-n2c3cc(-c4cc5c(cn4)oc4cnc(-c6ccc7c8ncnnc8n(-c8ccccc8)c7c6)cc45)ccc3c3ncnnc32)cc1
InChIInChI=1S/C40H22N10O/c1-3-7-25(8-4-1)49-33-15-23(11-13-27(33)37-39(49)47-45-21-43-37)31-17-29-30-18-32(42-20-36(30)51-35(29)19-41-31)24-12-14-28-34(16-24)50(26-9-5-2-6-10-26)40-38(28)44-22-46-48-40/h1-22H
InChIKeyNCSZGEPKUBVKIB-UHFFFAOYSA-N
MW658.69 g/mol
LogP8.27
Rot. Bonds4

About 4,12-bis(9-phenyl-[1,2,4]triazino[6,5-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

4,12-bis(9-phenyl-[1,2,4]triazino[6,5-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 118517150) has the molecular formula C40H22N10O and a molecular weight of 658.69 g/mol. Its IUPAC name is 4,12-bis(9-phenyl-[1,2,4]triazino[6,5-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name4,12-bis(9-phenyl-[1,2,4]triazino[6,5-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID118517150
Molecular FormulaC40H22N10O
Molecular Weight658.69 g/mol
Exact Mass658.20
IUPAC Name4,12-bis(9-phenyl-[1,2,4]triazino[6,5-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESc1ccc(-n2c3cc(-c4cc5c(cn4)oc4cnc(-c6ccc7c8ncnnc8n(-c8ccccc8)c7c6)cc45)ccc3c3ncnnc32)cc1
InChIInChI=1S/C40H22N10O/c1-3-7-25(8-4-1)49-33-15-23(11-13-27(33)37-39(49)47-45-21-43-37)31-17-29-30-18-32(42-20-36(30)51-35(29)19-41-31)24-12-14-28-34(16-24)50(26-9-5-2-6-10-26)40-38(28)44-22-46-48-40/h1-22H
InChIKeyNCSZGEPKUBVKIB-UHFFFAOYSA-N
XLogP8.27
TPSA126.12 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500658.69
LogP ≤ 58.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 4,12-bis(9-phenyl-[1,2,4]triazino[6,5-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,12-bis(9-phenyl-[1,2,4]triazino[6,5-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 4,12-bis(9-phenyl-[1,2,4]triazino[6,5-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 118517150) is 4,12-bis(9-phenyl-[1,2,4]triazino[6,5-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 4,12-bis(9-phenyl-[1,2,4]triazino[6,5-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 4,12-bis(9-phenyl-[1,2,4]triazino[6,5-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is c1ccc(-n2c3cc(-c4cc5c(cn4)oc4cnc(-c6ccc7c8ncnnc8n(-c8ccccc8)c7c6)cc45)ccc3c3ncnnc32)cc1.
What is the InChIKey of 4,12-bis(9-phenyl-[1,2,4]triazino[6,5-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is NCSZGEPKUBVKIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N10O/c1-3-7-25(8-4-1)49-33-15-23(11-13-27(33)37-39(49)47-45-21-43-37)31-17-29-30-18-32(42-20-36(30)51-35(29)19-41-31)24-12-14-28-34(16-24)50(26-9-5-2-6-10-26)40-38(28)44-22-46-48-40/h1-22H.
What are the key properties of 4,12-bis(9-phenyl-[1,2,4]triazino[6,5-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
4,12-bis(9-phenyl-[1,2,4]triazino[6,5-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 658.69 g/mol, XLogP of 8.27, 4 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-bis(9-phenyl-[1,2,4]triazino[6,5-b]indol-7-yl)-8-oxa-5,11-diazatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 118517150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).