4-[3-(8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-2,4,6,9,11,13,15(23),16,18,20-decaen-18-yl)phenyl]-2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine

C43H33N3O — CID 146509767

IUPAC4-[3-(8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-2,4,6,9,11,13,15(23),16,18,20-decaen-18-yl)phenyl]-2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESC1=Cc2c(-c3cccc(C4N=C(c5ccccc5)NC(c5ccccc5)N4)c3)ccc3c2C(C1)c1ccccc1Oc1ccccc1-3
InChIInChI=1S/C43H33N3O/c1-3-13-28(14-4-1)41-44-42(29-15-5-2-6-16-29)46-43(45-41)31-18-11-17-30(27-31)32-25-26-37-34-20-8-10-24-39(34)47-38-23-9-7-19-33(38)36-22-12-21-35(32)40(36)37/h1-21,23-27,36,41,43,45H,22H2,(H,44,46)
InChIKeyOFENAFGKZOIDJL-UHFFFAOYSA-N
MW607.76 g/mol
LogP10.01
Rot. Bonds4

About 4-[3-(8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-2,4,6,9,11,13,15(23),16,18,20-decaen-18-yl)phenyl]-2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine

4-[3-(8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-2,4,6,9,11,13,15(23),16,18,20-decaen-18-yl)phenyl]-2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine (PubChem CID 146509767) has the molecular formula C43H33N3O and a molecular weight of 607.76 g/mol. Its IUPAC name is 4-[3-(8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-2,4,6,9,11,13,15(23),16,18,20-decaen-18-yl)phenyl]-2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine.

Molecular Properties

Compound Name4-[3-(8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-2,4,6,9,11,13,15(23),16,18,20-decaen-18-yl)phenyl]-2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
PubChem CID146509767
Molecular FormulaC43H33N3O
Molecular Weight607.76 g/mol
Exact Mass607.26
IUPAC Name4-[3-(8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-2,4,6,9,11,13,15(23),16,18,20-decaen-18-yl)phenyl]-2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
SMILESC1=Cc2c(-c3cccc(C4N=C(c5ccccc5)NC(c5ccccc5)N4)c3)ccc3c2C(C1)c1ccccc1Oc1ccccc1-3
InChIInChI=1S/C43H33N3O/c1-3-13-28(14-4-1)41-44-42(29-15-5-2-6-16-29)46-43(45-41)31-18-11-17-30(27-31)32-25-26-37-34-20-8-10-24-39(34)47-38-23-9-7-19-33(38)36-22-12-21-35(32)40(36)37/h1-21,23-27,36,41,43,45H,22H2,(H,44,46)
InChIKeyOFENAFGKZOIDJL-UHFFFAOYSA-N
XLogP10.01
TPSA45.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.76
LogP ≤ 510.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[3-(8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-2,4,6,9,11,13,15(23),16,18,20-decaen-18-yl)phenyl]-2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine with MolForge

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Related Compounds

4-[3-(8-naphthalen-1-yldibenzofuran-1-yl)phenyl]-2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 134198760
4-[3-(3-methylphenyl)phenyl]-2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129128255
4,6-diphenyl-2-[7-(4-phenylnaphthalen-1-yl)dibenzofuran-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine
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4,6-diphenyl-2-(4-triphenylen-2-ylnaphthalen-1-yl)-1,2,3,4-tetrahydro-1,3,5-triazine
CID 166696111
8-[7-[4-(2,4-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2-yl]isoquinoline
CID 163570159
4-phenyl-2-(4-phenylphenyl)-6-spiro[fluorene-9,9'-xanthene]-4-yl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146321879
2-[2-[4-(4,6-diphenyl-1,2,3,4-tetrahydropyrimidin-2-yl)phenyl]phenyl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129099445
6-dibenzothiophen-3-yl-2-[8-(1,2-dihydrodibenzofuran-1-yl)dibenzofuran-4-yl]-4-phenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146542377
4,6-diphenyl-2-[3-[1-(4-triphenylen-2-ylcyclohexa-1,3-dien-1-yl)naphthalen-2-yl]phenyl]-1,2,3,4-tetrahydro-1,3,5-triazine
CID 145415056
2-[4-(9,9-diphenylfluoren-2-yl)phenyl]-4,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine
CID 129100996
3-dibenzofuran-4-yl-9-[3-(2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazin-4-yl)phenyl]carbazole
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CID 139304267

Frequently Asked Questions

What is the IUPAC name of 4-[3-(8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-2,4,6,9,11,13,15(23),16,18,20-decaen-18-yl)phenyl]-2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The IUPAC name of 4-[3-(8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-2,4,6,9,11,13,15(23),16,18,20-decaen-18-yl)phenyl]-2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine (CID 146509767) is 4-[3-(8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-2,4,6,9,11,13,15(23),16,18,20-decaen-18-yl)phenyl]-2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine.
What is the SMILES notation for 4-[3-(8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-2,4,6,9,11,13,15(23),16,18,20-decaen-18-yl)phenyl]-2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The canonical SMILES for 4-[3-(8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-2,4,6,9,11,13,15(23),16,18,20-decaen-18-yl)phenyl]-2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine is C1=Cc2c(-c3cccc(C4N=C(c5ccccc5)NC(c5ccccc5)N4)c3)ccc3c2C(C1)c1ccccc1Oc1ccccc1-3.
What is the InChIKey of 4-[3-(8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-2,4,6,9,11,13,15(23),16,18,20-decaen-18-yl)phenyl]-2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
The InChIKey is OFENAFGKZOIDJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H33N3O/c1-3-13-28(14-4-1)41-44-42(29-15-5-2-6-16-29)46-43(45-41)31-18-11-17-30(27-31)32-25-26-37-34-20-8-10-24-39(34)47-38-23-9-7-19-33(38)36-22-12-21-35(32)40(36)37/h1-21,23-27,36,41,43,45H,22H2,(H,44,46).
What are the key properties of 4-[3-(8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-2,4,6,9,11,13,15(23),16,18,20-decaen-18-yl)phenyl]-2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine?
4-[3-(8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-2,4,6,9,11,13,15(23),16,18,20-decaen-18-yl)phenyl]-2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine has a molecular weight of 607.76 g/mol, XLogP of 10.01, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(8-oxapentacyclo[13.7.1.02,7.09,14.019,23]tricosa-2,4,6,9,11,13,15(23),16,18,20-decaen-18-yl)phenyl]-2,6-diphenyl-1,2,3,4-tetrahydro-1,3,5-triazine is sourced from PubChem (CID 146509767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).