11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

C41H23N9O — CID 118505156

IUPAC11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESc1ccc(-c2cnc3c(oc4ccc(-c5ncnc6c5c5cnccc5n6-c5ccccc5)nc43)c2-n2c3ccncc3c3ccncc32)cc1
InChIInChI=1S/C41H23N9O/c1-3-7-24(8-4-1)27-21-45-38-37-34(51-40(38)39(27)50-31-14-17-42-19-28(31)26-13-16-44-22-33(26)50)12-11-30(48-37)36-35-29-20-43-18-15-32(29)49(41(35)47-23-46-36)25-9-5-2-6-10-25/h1-23H
InChIKeyYQSKILHZWBKCPA-UHFFFAOYSA-N
MW657.70 g/mol
LogP8.88
Rot. Bonds4

About 11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene

11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (PubChem CID 118505156) has the molecular formula C41H23N9O and a molecular weight of 657.70 g/mol. Its IUPAC name is 11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.

Molecular Properties

Compound Name11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
PubChem CID118505156
Molecular FormulaC41H23N9O
Molecular Weight657.70 g/mol
Exact Mass657.20
IUPAC Name11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene
SMILESc1ccc(-c2cnc3c(oc4ccc(-c5ncnc6c5c5cnccc5n6-c5ccccc5)nc43)c2-n2c3ccncc3c3ccncc32)cc1
InChIInChI=1S/C41H23N9O/c1-3-7-24(8-4-1)27-21-45-38-37-34(51-40(38)39(27)50-31-14-17-42-19-28(31)26-13-16-44-22-33(26)50)12-11-30(48-37)36-35-29-20-43-18-15-32(29)49(41(35)47-23-46-36)25-9-5-2-6-10-25/h1-23H
InChIKeyYQSKILHZWBKCPA-UHFFFAOYSA-N
XLogP8.88
TPSA113.23 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.70
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze 11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The IUPAC name of 11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene (CID 118505156) is 11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene.
What is the SMILES notation for 11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The canonical SMILES for 11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is c1ccc(-c2cnc3c(oc4ccc(-c5ncnc6c5c5cnccc5n6-c5ccccc5)nc43)c2-n2c3ccncc3c3ccncc32)cc1.
What is the InChIKey of 11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
The InChIKey is YQSKILHZWBKCPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H23N9O/c1-3-7-24(8-4-1)27-21-45-38-37-34(51-40(38)39(27)50-31-14-17-42-19-28(31)26-13-16-44-22-33(26)50)12-11-30(48-37)36-35-29-20-43-18-15-32(29)49(41(35)47-23-46-36)25-9-5-2-6-10-25/h1-23H.
What are the key properties of 11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene?
11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene has a molecular weight of 657.70 g/mol, XLogP of 8.88, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 11-phenyl-4-(8-phenyl-4,6,8,12-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-3-yl)-10-(4,8,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl)-8-oxa-3,13-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),3,5,9,11-hexaene is sourced from PubChem (CID 118505156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).