2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(11-thiahexacyclo[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)-1,3,5-triazine

C47H27N3S — CID 166848111

IUPAC2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(11-thiahexacyclo[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)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccccc4)c4ccccc34)nc(-c3cccc4sc5cc6c(cc5c34)-c3cccc4cccc-6c34)n2)cc1
InChIInChI=1S/C47H27N3S/c1-3-12-28(13-4-1)31-24-25-36(33-19-8-7-18-32(31)33)46-48-45(30-14-5-2-6-15-30)49-47(50-46)37-22-11-23-41-44(37)40-26-38-34-20-9-16-29-17-10-21-35(43(29)34)39(38)27-42(40)51-41/h1-27H
InChIKeyGJRARVLSRLXWNH-UHFFFAOYSA-N
MW665.82 g/mol
LogP12.86
Rot. Bonds4

About 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(11-thiahexacyclo[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)-1,3,5-triazine

2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(11-thiahexacyclo[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)-1,3,5-triazine (PubChem CID 166848111) has the molecular formula C47H27N3S and a molecular weight of 665.82 g/mol. Its IUPAC name is 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(11-thiahexacyclo[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)-1,3,5-triazine.

Molecular Properties

Compound Name2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(11-thiahexacyclo[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)-1,3,5-triazine
PubChem CID166848111
Molecular FormulaC47H27N3S
Molecular Weight665.82 g/mol
Exact Mass665.19
IUPAC Name2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(11-thiahexacyclo[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)-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccc(-c4ccccc4)c4ccccc34)nc(-c3cccc4sc5cc6c(cc5c34)-c3cccc4cccc-6c34)n2)cc1
InChIInChI=1S/C47H27N3S/c1-3-12-28(13-4-1)31-24-25-36(33-19-8-7-18-32(31)33)46-48-45(30-14-5-2-6-15-30)49-47(50-46)37-22-11-23-41-44(37)40-26-38-34-20-9-16-29-17-10-21-35(43(29)34)39(38)27-42(40)51-41/h1-27H
InChIKeyGJRARVLSRLXWNH-UHFFFAOYSA-N
XLogP12.86
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.82
LogP ≤ 512.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(11-thiahexacyclo[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)-1,3,5-triazine with MolForge

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Related Compounds

2-naphthalen-2-yl-4-phenyl-6-[4-(11-thiahexacyclo[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)naphthalen-1-yl]-1,3,5-triazine
CID 163885835
2,4-diphenyl-6-[3-(11-thiahexacyclo[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)phenyl]-1,3,5-triazine
CID 166848406
2-naphthalen-1-yl-4-naphtho[2,3-b][1]benzothiol-1-yl-6-phenyl-1,3,5-triazine
CID 146980684
2-(8-dibenzothiophen-1-ylnaphthalen-1-yl)-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 166933840
2-(4-dibenzothiophen-3-ylnaphthalen-1-yl)-4-phenyl-6-(5-phenylnaphthalen-1-yl)-1,3,5-triazine
CID 172509591
2-[4-[4-(4-dibenzothiophen-1-ylnaphthalen-1-yl)naphthalen-1-yl]phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 164942599
4-(4-dibenzothiophen-1-ylnaphthalen-1-yl)-2-phenyl-6-(8-phenylnaphthalen-1-yl)pyrimidine
CID 176632658
2-dibenzothiophen-3-yl-4-phenanthren-4-yl-6-[4-(8-phenylnaphthalen-1-yl)phenyl]-1,3,5-triazine
CID 169278876
2-[8-(3,4-diphenylphenyl)dibenzothiophen-1-yl]-4,6-diphenyl-1,3,5-triazine
CID 134198722
2,4-diphenyl-6-[4-(3-thiahexacyclo[10.10.1.02,10.04,9.013,18.019,23]tricosa-1,4,6,8,10,12(23),13,15,17,19,21-undecaen-8-yl)naphthalen-1-yl]-1,3,5-triazine
CID 163993673
2-fluoranthen-2-yl-4-phenyl-6-(10-thiapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-1,3,5-triazine
CID 163938500
2-[4-[4-(4-dibenzothiophen-1-ylnaphthalen-1-yl)phenyl]phenyl]-4-(2-phenylphenyl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 164942596

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(11-thiahexacyclo[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)-1,3,5-triazine?
The IUPAC name of 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(11-thiahexacyclo[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)-1,3,5-triazine (CID 166848111) is 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(11-thiahexacyclo[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)-1,3,5-triazine.
What is the SMILES notation for 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(11-thiahexacyclo[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)-1,3,5-triazine?
The canonical SMILES for 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(11-thiahexacyclo[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)-1,3,5-triazine is c1ccc(-c2nc(-c3ccc(-c4ccccc4)c4ccccc34)nc(-c3cccc4sc5cc6c(cc5c34)-c3cccc4cccc-6c34)n2)cc1.
What is the InChIKey of 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(11-thiahexacyclo[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)-1,3,5-triazine?
The InChIKey is GJRARVLSRLXWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N3S/c1-3-12-28(13-4-1)31-24-25-36(33-19-8-7-18-32(31)33)46-48-45(30-14-5-2-6-15-30)49-47(50-46)37-22-11-23-41-44(37)40-26-38-34-20-9-16-29-17-10-21-35(43(29)34)39(38)27-42(40)51-41/h1-27H.
What are the key properties of 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(11-thiahexacyclo[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)-1,3,5-triazine?
2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(11-thiahexacyclo[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)-1,3,5-triazine has a molecular weight of 665.82 g/mol, XLogP of 12.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4-(4-phenylnaphthalen-1-yl)-6-(11-thiahexacyclo[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)-1,3,5-triazine is sourced from PubChem (CID 166848111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).