4,12-bis(9-phenyltriazino[4,5-b]indol-7-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C40H22N10O — CID 118517159

IUPAC4,12-bis(9-phenyltriazino[4,5-b]indol-7-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1ccc(-n2c3cc(-c4cnc5oc6ncc(-c7ccc8c9cnnnc9n(-c9ccccc9)c8c7)cc6c5c4)ccc3c3cnnnc32)cc1
InChIInChI=1S/C40H22N10O/c1-3-7-27(8-4-1)49-35-17-23(11-13-29(35)33-21-43-47-45-37(33)49)25-15-31-32-16-26(20-42-40(32)51-39(31)41-19-25)24-12-14-30-34-22-44-48-46-38(34)50(36(30)18-24)28-9-5-2-6-10-28/h1-22H
InChIKeyCZMOKZFLISMQFT-UHFFFAOYSA-N
MW658.69 g/mol
LogP8.27
Rot. Bonds4

About 4,12-bis(9-phenyltriazino[4,5-b]indol-7-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4,12-bis(9-phenyltriazino[4,5-b]indol-7-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 118517159) has the molecular formula C40H22N10O and a molecular weight of 658.69 g/mol. Its IUPAC name is 4,12-bis(9-phenyltriazino[4,5-b]indol-7-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4,12-bis(9-phenyltriazino[4,5-b]indol-7-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID118517159
Molecular FormulaC40H22N10O
Molecular Weight658.69 g/mol
Exact Mass658.20
IUPAC Name4,12-bis(9-phenyltriazino[4,5-b]indol-7-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESc1ccc(-n2c3cc(-c4cnc5oc6ncc(-c7ccc8c9cnnnc9n(-c9ccccc9)c8c7)cc6c5c4)ccc3c3cnnnc32)cc1
InChIInChI=1S/C40H22N10O/c1-3-7-27(8-4-1)49-35-17-23(11-13-29(35)33-21-43-47-45-37(33)49)25-15-31-32-16-26(20-42-40(32)51-39(31)41-19-25)24-12-14-30-34-22-44-48-46-38(34)50(36(30)18-24)28-9-5-2-6-10-28/h1-22H
InChIKeyCZMOKZFLISMQFT-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-phenyltriazino[4,5-b]indol-7-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,12-bis(9-phenyltriazino[4,5-b]indol-7-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4,12-bis(9-phenyltriazino[4,5-b]indol-7-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 118517159) is 4,12-bis(9-phenyltriazino[4,5-b]indol-7-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4,12-bis(9-phenyltriazino[4,5-b]indol-7-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4,12-bis(9-phenyltriazino[4,5-b]indol-7-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is c1ccc(-n2c3cc(-c4cnc5oc6ncc(-c7ccc8c9cnnnc9n(-c9ccccc9)c8c7)cc6c5c4)ccc3c3cnnnc32)cc1.
What is the InChIKey of 4,12-bis(9-phenyltriazino[4,5-b]indol-7-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is CZMOKZFLISMQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22N10O/c1-3-7-27(8-4-1)49-35-17-23(11-13-29(35)33-21-43-47-45-37(33)49)25-15-31-32-16-26(20-42-40(32)51-39(31)41-19-25)24-12-14-30-34-22-44-48-46-38(34)50(36(30)18-24)28-9-5-2-6-10-28/h1-22H.
What are the key properties of 4,12-bis(9-phenyltriazino[4,5-b]indol-7-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4,12-bis(9-phenyltriazino[4,5-b]indol-7-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-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-phenyltriazino[4,5-b]indol-7-yl)-8-oxa-6,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 118517159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).