2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-4-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-1,4-dihydro-1,3,5-triazine

C51H31N3S — CID 166846555

IUPAC2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-4-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-1,4-dihydro-1,3,5-triazine
SMILESc1ccc2cc(C3=NC(c4cccc5sc6c7c(ccc6c45)-c4cccc5cccc-7c45)N=C(c4ccc(-c5cccc6ccccc56)cc4)N3)ccc2c1
InChIInChI=1S/C51H31N3S/c1-2-11-35-29-36(26-21-30(35)9-1)50-52-49(34-24-22-32(23-25-34)38-16-5-12-31-10-3-4-15-37(31)38)53-51(54-50)43-19-8-20-44-46(43)42-28-27-40-39-17-6-13-33-14-7-18-41(45(33)39)47(40)48(42)55-44/h1-29,51H,(H,52,53,54)
InChIKeyCDJFUGIBTJCLGR-UHFFFAOYSA-N
MW717.90 g/mol
LogP13.32
Rot. Bonds4

About 2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-4-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-1,4-dihydro-1,3,5-triazine

2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-4-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-1,4-dihydro-1,3,5-triazine (PubChem CID 166846555) has the molecular formula C51H31N3S and a molecular weight of 717.90 g/mol. Its IUPAC name is 2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-4-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-1,4-dihydro-1,3,5-triazine.

Molecular Properties

Compound Name2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-4-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-1,4-dihydro-1,3,5-triazine
PubChem CID166846555
Molecular FormulaC51H31N3S
Molecular Weight717.90 g/mol
Exact Mass717.22
IUPAC Name2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-4-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-1,4-dihydro-1,3,5-triazine
SMILESc1ccc2cc(C3=NC(c4cccc5sc6c7c(ccc6c45)-c4cccc5cccc-7c45)N=C(c4ccc(-c5cccc6ccccc56)cc4)N3)ccc2c1
InChIInChI=1S/C51H31N3S/c1-2-11-35-29-36(26-21-30(35)9-1)50-52-49(34-24-22-32(23-25-34)38-16-5-12-31-10-3-4-15-37(31)38)53-51(54-50)43-19-8-20-44-46(43)42-28-27-40-39-17-6-13-33-14-7-18-41(45(33)39)47(40)48(42)55-44/h1-29,51H,(H,52,53,54)
InChIKeyCDJFUGIBTJCLGR-UHFFFAOYSA-N
XLogP13.32
TPSA36.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.90
LogP ≤ 513.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-4-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-1,4-dihydro-1,3,5-triazine with MolForge

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Related Compounds

4-benzo[g]phenanthren-4-yl-2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-1,4-dihydro-1,3,5-triazine
CID 170132179
2-dibenzothiophen-4-yl-6-naphthalen-2-yl-4-(7-naphthalen-2-yldibenzofuran-1-yl)-1,4-dihydro-1,3,5-triazine
CID 167029654
2-naphthalen-2-yl-4-(3-phenyldibenzothiophen-1-yl)-6-(4-phenylphenyl)-1,4-dihydro-1,3,5-triazine
CID 174328387
2-chrysen-1-yl-4-dibenzothiophen-4-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 163690426
2-(6-naphthalen-1-ylnaphthalen-2-yl)-4,6-diphenyl-1,4-dihydro-1,3,5-triazine
CID 170179928
4-(7-naphthalen-2-yldibenzofuran-1-yl)-2-phenanthren-2-yl-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 167029289
2-dibenzofuran-1-yl-6-naphthalen-2-yl-4-(4-naphthalen-1-ylphenyl)-1,4-dihydro-1,3,5-triazine
CID 171054220
4-naphthalen-1-yl-2-(7-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-1,4-dihydro-1,3,5-triazine
CID 170290246
2-(8-naphthalen-2-yldibenzofuran-1-yl)-6-phenyl-4-(4-phenylnaphthalen-1-yl)-1,4-dihydro-1,3,5-triazine
CID 170246449
2-naphthalen-2-yl-6-phenanthren-3-yl-4-[9-(3-phenylphenyl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine
CID 167030224
2-naphthalen-1-yl-6-phenyl-4-[7-(4-phenylphenyl)dibenzofuran-1-yl]-1,4-dihydro-1,3,5-triazine
CID 167030014
2-(4-naphthalen-1-ylphenyl)-6-phenyl-4-(9-phenylnaphtho[1,2-b][1]benzofuran-7-yl)-1,4-dihydro-1,3,5-triazine
CID 166975785

Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-4-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-1,4-dihydro-1,3,5-triazine?
The IUPAC name of 2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-4-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-1,4-dihydro-1,3,5-triazine (CID 166846555) is 2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-4-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-1,4-dihydro-1,3,5-triazine.
What is the SMILES notation for 2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-4-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-1,4-dihydro-1,3,5-triazine?
The canonical SMILES for 2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-4-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-1,4-dihydro-1,3,5-triazine is c1ccc2cc(C3=NC(c4cccc5sc6c7c(ccc6c45)-c4cccc5cccc-7c45)N=C(c4ccc(-c5cccc6ccccc56)cc4)N3)ccc2c1.
What is the InChIKey of 2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-4-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-1,4-dihydro-1,3,5-triazine?
The InChIKey is CDJFUGIBTJCLGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H31N3S/c1-2-11-35-29-36(26-21-30(35)9-1)50-52-49(34-24-22-32(23-25-34)38-16-5-12-31-10-3-4-15-37(31)38)53-51(54-50)43-19-8-20-44-46(43)42-28-27-40-39-17-6-13-33-14-7-18-41(45(33)39)47(40)48(42)55-44/h1-29,51H,(H,52,53,54).
What are the key properties of 2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-4-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-1,4-dihydro-1,3,5-triazine?
2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-4-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-1,4-dihydro-1,3,5-triazine has a molecular weight of 717.90 g/mol, XLogP of 13.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-2-yl-6-(4-naphthalen-1-ylphenyl)-4-(4-thiahexacyclo[13.7.1.02,14.03,11.05,10.019,23]tricosa-1(22),2(14),3(11),5,7,9,12,15,17,19(23),20-undecaen-9-yl)-1,4-dihydro-1,3,5-triazine is sourced from PubChem (CID 166846555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).