13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene

C37H23N5O — CID 154646906

IUPAC13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5n5c6c(nc45)oc4ccccc46)c3)n2)cc1
InChIInChI=1S/C37H23N5O/c1-3-12-24(13-4-1)29-23-30(25-14-5-2-6-15-25)39-35(38-29)26-16-11-17-27(22-26)41-31-19-8-9-20-32(31)42-34-28-18-7-10-21-33(28)43-36(34)40-37(41)42/h1-23H
InChIKeyIPNSATKJKCYXFT-UHFFFAOYSA-N
MW553.63 g/mol
LogP8.97
Rot. Bonds4

About 13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene

13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene (PubChem CID 154646906) has the molecular formula C37H23N5O and a molecular weight of 553.63 g/mol. Its IUPAC name is 13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene.

Molecular Properties

Compound Name13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene
PubChem CID154646906
Molecular FormulaC37H23N5O
Molecular Weight553.63 g/mol
Exact Mass553.19
IUPAC Name13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene
SMILESc1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5n5c6c(nc45)oc4ccccc46)c3)n2)cc1
InChIInChI=1S/C37H23N5O/c1-3-12-24(13-4-1)29-23-30(25-14-5-2-6-15-25)39-35(38-29)26-16-11-17-27(22-26)41-31-19-8-9-20-32(31)42-34-28-18-7-10-21-33(28)43-36(34)40-37(41)42/h1-23H
InChIKeyIPNSATKJKCYXFT-UHFFFAOYSA-N
XLogP8.97
TPSA61.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.63
LogP ≤ 58.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene with MolForge

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Related Compounds

16-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-13-phenyl-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene
CID 155005967
13-phenyl-16-(5-phenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaene
CID 154646637
12-[3-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]-11-phenylindolo[2,3-a]carbazole
CID 169014786
12-dibenzofuran-4-yl-11-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]indolo[2,3-a]carbazole
CID 121385260
12-[3-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]-11-(4-phenylphenyl)indolo[2,3-a]carbazole
CID 166874957
13-phenyl-N-(9-phenylcarbazol-3-yl)-N-(4-phenylphenyl)-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14(19),15,17-octaen-16-amine
CID 154646810
9-[3-[4-dibenzofuran-3-yl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]carbazole;9-[3-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]carbazole;9-[4-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]carbazole
CID 158049132
12-[3-[2,6-bis[3-([1]benzofuro[2,3-a]carbazol-12-yl)phenyl]pyrimidin-4-yl]phenyl]-[1]benzofuro[2,3-a]carbazole
CID 126630911
9-[3-(4-dibenzofuran-3-yl-6-phenylpyrimidin-2-yl)phenyl]-14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 169014621
7-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzimidazolo[1,2-a]quinazolin-5-one
CID 171448039
14-[3-[2,6-bis[4-(9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-14-yl)phenyl]pyrimidin-4-yl]phenyl]-9-oxa-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 126630930
9-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-25-phenyl-9,25-diazaoctacyclo[15.15.0.02,10.03,8.011,16.018,23.024,32.026,31]dotriaconta-1(17),2(10),3,5,7,11,13,15,18,20,22,24(32),26,28,30-pentadecaene
CID 144696794

Frequently Asked Questions

What is the IUPAC name of 13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene?
The IUPAC name of 13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene (CID 154646906) is 13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene.
What is the SMILES notation for 13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene?
The canonical SMILES for 13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene is c1ccc(-c2cc(-c3ccccc3)nc(-c3cccc(-n4c5ccccc5n5c6c(nc45)oc4ccccc46)c3)n2)cc1.
What is the InChIKey of 13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene?
The InChIKey is IPNSATKJKCYXFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H23N5O/c1-3-12-24(13-4-1)29-23-30(25-14-5-2-6-15-25)39-35(38-29)26-16-11-17-27(22-26)41-31-19-8-9-20-32(31)42-34-28-18-7-10-21-33(28)43-36(34)40-37(41)42/h1-23H.
What are the key properties of 13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene?
13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene has a molecular weight of 553.63 g/mol, XLogP of 8.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-9-oxa-1,11,13-triazapentacyclo[10.7.0.02,10.03,8.014,19]nonadeca-2(10),3,5,7,11,14,16,18-octaene is sourced from PubChem (CID 154646906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).