2-(16-oxapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaen-15-yl)-4,6-diphenyl-1,3,5-triazine

C35H21N3O — CID 149342130

IUPAC2-(16-oxapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaen-15-yl)-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3oc4cccc5c4c3-c3ccccc3-c3ccccc3-5)n2)cc1
InChIInChI=1S/C35H21N3O/c1-3-12-22(13-4-1)33-36-34(23-14-5-2-6-15-23)38-35(37-33)32-31-28-19-10-9-18-26(28)24-16-7-8-17-25(24)27-20-11-21-29(39-32)30(27)31/h1-21H
InChIKeyYEJSNBJWKHEJSA-UHFFFAOYSA-N
MW499.57 g/mol
LogP8.93
Rot. Bonds3

About 2-(16-oxapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaen-15-yl)-4,6-diphenyl-1,3,5-triazine

2-(16-oxapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaen-15-yl)-4,6-diphenyl-1,3,5-triazine (PubChem CID 149342130) has the molecular formula C35H21N3O and a molecular weight of 499.57 g/mol. Its IUPAC name is 2-(16-oxapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaen-15-yl)-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

Compound Name2-(16-oxapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaen-15-yl)-4,6-diphenyl-1,3,5-triazine
PubChem CID149342130
Molecular FormulaC35H21N3O
Molecular Weight499.57 g/mol
Exact Mass499.17
IUPAC Name2-(16-oxapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaen-15-yl)-4,6-diphenyl-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3oc4cccc5c4c3-c3ccccc3-c3ccccc3-5)n2)cc1
InChIInChI=1S/C35H21N3O/c1-3-12-22(13-4-1)33-36-34(23-14-5-2-6-15-23)38-35(37-33)32-31-28-19-10-9-18-26(28)24-16-7-8-17-25(24)27-20-11-21-29(39-32)30(27)31/h1-21H
InChIKeyYEJSNBJWKHEJSA-UHFFFAOYSA-N
XLogP8.93
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.57
LogP ≤ 58.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-(16-oxapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaen-15-yl)-4,6-diphenyl-1,3,5-triazine with MolForge

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Related Compounds

2-(16-oxapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaen-15-yl)-6-phenylpyridine
CID 139497654
2-(2-dibenzofuran-1-ylphenyl)-4,6-diphenyl-1,3,5-triazine
CID 118507613
2-[9-(2-dibenzofuran-1-ylphenyl)dibenzofuran-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 176773441
2-phenyl-4-(9-phenyldibenzofuran-1-yl)-6-(4-phenylphenyl)-1,3,5-triazine
CID 166741510
2-(9-naphthalen-1-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166742190
2-phenyl-4-[9-(2-phenylphenyl)dibenzofuran-3-yl]-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 164797827
2-[3-(23-oxahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8(13),9,11,14(22),15,17,19-undecaen-17-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 155429636
2,4-di(dibenzofuran-1-yl)-6-[4-(4-phenylphenyl)phenyl]-1,3,5-triazine
CID 138730102
2-[2-[(1Z)-buta-1,3-dienyl]-3-(4,6-diphenyl-1,3,5-triazin-2-yl)-1-benzofuran-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 138671668
2-(11-oxahexacyclo[13.7.1.02,14.04,12.05,10.019,23]tricosa-1(22),2(14),3,5,7,9,12,15,17,19(23),20-undecaen-6-yl)-4,6-diphenyl-1,3,5-triazine
CID 155404550
2-dibenzofuran-1-yl-4-phenyl-6-[5-(9-phenyldibenzofuran-1-yl)naphthalen-1-yl]-1,3,5-triazine
CID 168731902
2-[3-dibenzofuran-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 139442533

Frequently Asked Questions

What is the IUPAC name of 2-(16-oxapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaen-15-yl)-4,6-diphenyl-1,3,5-triazine?
The IUPAC name of 2-(16-oxapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaen-15-yl)-4,6-diphenyl-1,3,5-triazine (CID 149342130) is 2-(16-oxapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaen-15-yl)-4,6-diphenyl-1,3,5-triazine.
What is the SMILES notation for 2-(16-oxapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaen-15-yl)-4,6-diphenyl-1,3,5-triazine?
The canonical SMILES for 2-(16-oxapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaen-15-yl)-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3oc4cccc5c4c3-c3ccccc3-c3ccccc3-5)n2)cc1.
What is the InChIKey of 2-(16-oxapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaen-15-yl)-4,6-diphenyl-1,3,5-triazine?
The InChIKey is YEJSNBJWKHEJSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21N3O/c1-3-12-22(13-4-1)33-36-34(23-14-5-2-6-15-23)38-35(37-33)32-31-28-19-10-9-18-26(28)24-16-7-8-17-25(24)27-20-11-21-29(39-32)30(27)31/h1-21H.
What are the key properties of 2-(16-oxapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaen-15-yl)-4,6-diphenyl-1,3,5-triazine?
2-(16-oxapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaen-15-yl)-4,6-diphenyl-1,3,5-triazine has a molecular weight of 499.57 g/mol, XLogP of 8.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(16-oxapentacyclo[12.6.1.02,7.08,13.017,21]henicosa-1(21),2,4,6,8,10,12,14,17,19-decaen-15-yl)-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 149342130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).