4,12-bis(9-phenylpyrimido[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

C42H24N8O — CID 118517114

IUPAC4,12-bis(9-phenylpyrimido[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(-c7ccc8c9cncnc9n(-c9ccccc9)c8c7)cc6c5c4)ccc3c3cncnc32)cc1
InChIInChI=1S/C42H24N8O/c1-3-7-29(8-4-1)49-37-17-25(11-13-31(37)35-21-43-23-47-39(35)49)27-15-33-34-16-28(20-46-42(34)51-41(33)45-19-27)26-12-14-32-36-22-44-24-48-40(36)50(38(32)18-26)30-9-5-2-6-10-30/h1-24H
InChIKeyRVSDEMZWYXXGGG-UHFFFAOYSA-N
MW656.71 g/mol
LogP9.48
Rot. Bonds4

About 4,12-bis(9-phenylpyrimido[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-phenylpyrimido[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 118517114) has the molecular formula C42H24N8O and a molecular weight of 656.71 g/mol. Its IUPAC name is 4,12-bis(9-phenylpyrimido[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-phenylpyrimido[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 CID118517114
Molecular FormulaC42H24N8O
Molecular Weight656.71 g/mol
Exact Mass656.21
IUPAC Name4,12-bis(9-phenylpyrimido[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(-c7ccc8c9cncnc9n(-c9ccccc9)c8c7)cc6c5c4)ccc3c3cncnc32)cc1
InChIInChI=1S/C42H24N8O/c1-3-7-29(8-4-1)49-37-17-25(11-13-31(37)35-21-43-23-47-39(35)49)27-15-33-34-16-28(20-46-42(34)51-41(33)45-19-27)26-12-14-32-36-22-44-24-48-40(36)50(38(32)18-26)30-9-5-2-6-10-30/h1-24H
InChIKeyRVSDEMZWYXXGGG-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-phenylpyrimido[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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4,12-bis(9-phenylpyrimido[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-phenylpyrimido[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 118517114) is 4,12-bis(9-phenylpyrimido[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-phenylpyrimido[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-phenylpyrimido[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(-c7ccc8c9cncnc9n(-c9ccccc9)c8c7)cc6c5c4)ccc3c3cncnc32)cc1.
What is the InChIKey of 4,12-bis(9-phenylpyrimido[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 RVSDEMZWYXXGGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H24N8O/c1-3-7-29(8-4-1)49-37-17-25(11-13-31(37)35-21-43-23-47-39(35)49)27-15-33-34-16-28(20-46-42(34)51-41(33)45-19-27)26-12-14-32-36-22-44-24-48-40(36)50(38(32)18-26)30-9-5-2-6-10-30/h1-24H.
What are the key properties of 4,12-bis(9-phenylpyrimido[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-phenylpyrimido[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 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-phenylpyrimido[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 118517114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).