2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)-3-(4-phenylphenyl)quinoxaline

C118H66N8O3S3 — CID 157429639

IUPAC2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)-3-(4-phenylphenyl)quinoxaline
SMILESc1ccc(-c2ccc(-c3nc4ccccc4nc3-c3cc4sc5cccc6c5c4c4c(cccc34)O6)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cc5sc6cccc7c6c5c5c(cccc45)O7)cc4ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5c6c4sc4ccc7cccc(c7c46)O5)cc4ccccc34)n2)cc1
InChIInChI=1S/2C41H23N3OS.C36H20N2OS/c1-3-11-24(12-4-1)39-42-40(25-13-5-2-6-14-25)44-41(43-39)31-22-27(21-26-15-7-8-16-28(26)31)30-23-35-38-36-29(30)17-9-18-32(36)45-33-19-10-20-34(46-35)37(33)38;1-3-10-25(11-4-1)39-42-40(26-12-5-2-6-13-26)44-41(43-39)31-23-28(22-27-14-7-8-16-29(27)31)30-19-20-33-36-37-34(46-38(30)36)21-18-24-15-9-17-32(45-33)35(24)37;1-2-8-21(9-3-1)22-16-18-23(19-17-22)35-36(38-27-12-5-4-11-26(27)37-35)25-20-31-34-32-24(25)10-6-13-28(32)39-29-14-7-15-30(40-31)33(29)34/h2*1-23H;1-20H
InChIKeyBQJLNFVCJAXFDU-UHFFFAOYSA-N
MW1740.08 g/mol
LogP32.90
Rot. Bonds11

About 2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)-3-(4-phenylphenyl)quinoxaline

2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)-3-(4-phenylphenyl)quinoxaline (PubChem CID 157429639) has the molecular formula C118H66N8O3S3 and a molecular weight of 1740.08 g/mol. Its IUPAC name is 2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)-3-(4-phenylphenyl)quinoxaline.

Molecular Properties

Compound Name2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)-3-(4-phenylphenyl)quinoxaline
PubChem CID157429639
Molecular FormulaC118H66N8O3S3
Molecular Weight1740.08 g/mol
Exact Mass1738.44
IUPAC Name2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)-3-(4-phenylphenyl)quinoxaline
SMILESc1ccc(-c2ccc(-c3nc4ccccc4nc3-c3cc4sc5cccc6c5c4c4c(cccc34)O6)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cc5sc6cccc7c6c5c5c(cccc45)O7)cc4ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5c6c4sc4ccc7cccc(c7c46)O5)cc4ccccc34)n2)cc1
InChIInChI=1S/2C41H23N3OS.C36H20N2OS/c1-3-11-24(12-4-1)39-42-40(25-13-5-2-6-14-25)44-41(43-39)31-22-27(21-26-15-7-8-16-28(26)31)30-23-35-38-36-29(30)17-9-18-32(36)45-33-19-10-20-34(46-35)37(33)38;1-3-10-25(11-4-1)39-42-40(26-12-5-2-6-13-26)44-41(43-39)31-23-28(22-27-14-7-8-16-29(27)31)30-19-20-33-36-37-34(46-38(30)36)21-18-24-15-9-17-32(45-33)35(24)37;1-2-8-21(9-3-1)22-16-18-23(19-17-22)35-36(38-27-12-5-4-11-26(27)37-35)25-20-31-34-32-24(25)10-6-13-28(32)39-29-14-7-15-30(40-31)33(29)34/h2*1-23H;1-20H
InChIKeyBQJLNFVCJAXFDU-UHFFFAOYSA-N
XLogP32.90
TPSA130.81 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001740.08
LogP ≤ 532.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Analyze 2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)-3-(4-phenylphenyl)quinoxaline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)-3-(4-phenylphenyl)quinoxaline?
The IUPAC name of 2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)-3-(4-phenylphenyl)quinoxaline (CID 157429639) is 2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)-3-(4-phenylphenyl)quinoxaline.
What is the SMILES notation for 2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)-3-(4-phenylphenyl)quinoxaline?
The canonical SMILES for 2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)-3-(4-phenylphenyl)quinoxaline is c1ccc(-c2ccc(-c3nc4ccccc4nc3-c3cc4sc5cccc6c5c4c4c(cccc34)O6)cc2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4cc5sc6cccc7c6c5c5c(cccc45)O7)cc4ccccc34)n2)cc1.c1ccc(-c2nc(-c3ccccc3)nc(-c3cc(-c4ccc5c6c4sc4ccc7cccc(c7c46)O5)cc4ccccc34)n2)cc1.
What is the InChIKey of 2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)-3-(4-phenylphenyl)quinoxaline?
The InChIKey is BQJLNFVCJAXFDU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C41H23N3OS.C36H20N2OS/c1-3-11-24(12-4-1)39-42-40(25-13-5-2-6-14-25)44-41(43-39)31-22-27(21-26-15-7-8-16-28(26)31)30-23-35-38-36-29(30)17-9-18-32(36)45-33-19-10-20-34(46-35)37(33)38;1-3-10-25(11-4-1)39-42-40(26-12-5-2-6-13-26)44-41(43-39)31-23-28(22-27-14-7-8-16-29(27)31)30-19-20-33-36-37-34(46-38(30)36)21-18-24-15-9-17-32(45-33)35(24)37;1-2-8-21(9-3-1)22-16-18-23(19-17-22)35-36(38-27-12-5-4-11-26(27)37-35)25-20-31-34-32-24(25)10-6-13-28(32)39-29-14-7-15-30(40-31)33(29)34/h2*1-23H;1-20H.
What are the key properties of 2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)-3-(4-phenylphenyl)quinoxaline?
2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)-3-(4-phenylphenyl)quinoxaline has a molecular weight of 1740.08 g/mol, XLogP of 32.90, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-4-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-[3-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)naphthalen-1-yl]-4,6-diphenyl-1,3,5-triazine;2-(18-oxa-6-thiapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-1(17),2,4,7(16),8,10(15),11,13-octaen-9-yl)-3-(4-phenylphenyl)quinoxaline is sourced from PubChem (CID 157429639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).