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

C42H24N8O — CID 118517105

IUPAC4,12-bis(9-phenylpyridazino[3,4-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(-c7ccc8c9ccnnc9n(-c9ccccc9)c8c7)cc6c5c4)ccc3c3ccnnc32)cc1
InChIInChI=1S/C42H24N8O/c1-3-7-29(8-4-1)49-37-21-25(11-13-31(37)33-15-17-45-47-39(33)49)27-19-35-36-20-28(24-44-42(36)51-41(35)43-23-27)26-12-14-32-34-16-18-46-48-40(34)50(38(32)22-26)30-9-5-2-6-10-30/h1-24H
InChIKeyKRPRAIJZQBNXCL-UHFFFAOYSA-N
MW656.71 g/mol
LogP9.48
Rot. Bonds4

About 4,12-bis(9-phenylpyridazino[3,4-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-phenylpyridazino[3,4-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 118517105) has the molecular formula C42H24N8O and a molecular weight of 656.71 g/mol. Its IUPAC name is 4,12-bis(9-phenylpyridazino[3,4-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-phenylpyridazino[3,4-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 CID118517105
Molecular FormulaC42H24N8O
Molecular Weight656.71 g/mol
Exact Mass656.21
IUPAC Name4,12-bis(9-phenylpyridazino[3,4-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(-c7ccc8c9ccnnc9n(-c9ccccc9)c8c7)cc6c5c4)ccc3c3ccnnc32)cc1
InChIInChI=1S/C42H24N8O/c1-3-7-29(8-4-1)49-37-21-25(11-13-31(37)33-15-17-45-47-39(33)49)27-19-35-36-20-28(24-44-42(36)51-41(35)43-23-27)26-12-14-32-34-16-18-46-48-40(34)50(38(32)22-26)30-9-5-2-6-10-30/h1-24H
InChIKeyKRPRAIJZQBNXCL-UHFFFAOYSA-N
XLogP9.48
TPSA100.34 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.71
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4,12-bis(9-phenylpyridazino[3,4-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-phenylpyridazino[3,4-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-phenylpyridazino[3,4-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 118517105) is 4,12-bis(9-phenylpyridazino[3,4-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-phenylpyridazino[3,4-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-phenylpyridazino[3,4-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(-c7ccc8c9ccnnc9n(-c9ccccc9)c8c7)cc6c5c4)ccc3c3ccnnc32)cc1.
What is the InChIKey of 4,12-bis(9-phenylpyridazino[3,4-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 KRPRAIJZQBNXCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N8O/c1-3-7-29(8-4-1)49-37-21-25(11-13-31(37)33-15-17-45-47-39(33)49)27-19-35-36-20-28(24-44-42(36)51-41(35)43-23-27)26-12-14-32-34-16-18-46-48-40(34)50(38(32)22-26)30-9-5-2-6-10-30/h1-24H.
What are the key properties of 4,12-bis(9-phenylpyridazino[3,4-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-phenylpyridazino[3,4-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 656.71 g/mol, XLogP of 9.48, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12-bis(9-phenylpyridazino[3,4-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 118517105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).