2,4-diphenyl-6-[7-(3-thiaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)dibenzofuran-1-yl]-1,3,5-triazine

C54H31N3OS — CID 146334242

IUPAC2,4-diphenyl-6-[7-(3-thiaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)dibenzofuran-1-yl]-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5cc(C6c7ccc8ccccc8c7-c7c6c6sc8ccccc8c6c6ccccc76)ccc5c34)n2)cc1
InChIInChI=1S/C54H31N3OS/c1-3-15-32(16-4-1)52-55-53(33-17-5-2-6-18-33)57-54(56-52)41-23-13-24-42-46(41)38-28-27-34(30-43(38)58-42)45-40-29-26-31-14-7-8-19-35(31)47(40)49-37-21-10-9-20-36(37)48-39-22-11-12-25-44(39)59-51(48)50(45)49/h1-30,45H
InChIKeyWBSFFHNLPSARJF-UHFFFAOYSA-N
MW769.93 g/mol
LogP14.61
Rot. Bonds4

About 2,4-diphenyl-6-[7-(3-thiaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)dibenzofuran-1-yl]-1,3,5-triazine

2,4-diphenyl-6-[7-(3-thiaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)dibenzofuran-1-yl]-1,3,5-triazine (PubChem CID 146334242) has the molecular formula C54H31N3OS and a molecular weight of 769.93 g/mol. Its IUPAC name is 2,4-diphenyl-6-[7-(3-thiaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)dibenzofuran-1-yl]-1,3,5-triazine.

Molecular Properties

Compound Name2,4-diphenyl-6-[7-(3-thiaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)dibenzofuran-1-yl]-1,3,5-triazine
PubChem CID146334242
Molecular FormulaC54H31N3OS
Molecular Weight769.93 g/mol
Exact Mass769.22
IUPAC Name2,4-diphenyl-6-[7-(3-thiaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)dibenzofuran-1-yl]-1,3,5-triazine
SMILESc1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5cc(C6c7ccc8ccccc8c7-c7c6c6sc8ccccc8c6c6ccccc76)ccc5c34)n2)cc1
InChIInChI=1S/C54H31N3OS/c1-3-15-32(16-4-1)52-55-53(33-17-5-2-6-18-33)57-54(56-52)41-23-13-24-42-46(41)38-28-27-34(30-43(38)58-42)45-40-29-26-31-14-7-8-19-35(31)47(40)49-37-21-10-9-20-36(37)48-39-22-11-12-25-44(39)59-51(48)50(45)49/h1-30,45H
InChIKeyWBSFFHNLPSARJF-UHFFFAOYSA-N
XLogP14.61
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.93
LogP ≤ 514.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2,4-diphenyl-6-[7-(3-thiaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)dibenzofuran-1-yl]-1,3,5-triazine with MolForge

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Related Compounds

2-[7-(7H-fluoreno[4,3-b][1]benzothiol-7-yl)dibenzofuran-1-yl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 146520081
2-(7-naphtho[3,2-b][1]benzothiol-11-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741070
2-dibenzofuran-1-yl-4-dibenzofuran-3-yl-6-naphtho[1,2-b][1]benzothiol-7-yl-1,3,5-triazine
CID 162696771
2-(7-naphtho[1,2-b][1]benzothiol-4-yldibenzofuran-1-yl)-4,6-diphenyl-1,3,5-triazine
CID 166741125
2-dibenzofuran-1-yl-4-phenyl-6-(3-thiapentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),2(10),4,6,8,11,14,16(21),17,19-decaen-17-yl)-1,3,5-triazine
CID 170268666
2-dibenzofuran-3-yl-4-naphtho[1,2-b][1]benzothiol-7-yl-6-phenyl-1,3,5-triazine
CID 162504545
2-dibenzofuran-1-yl-4-naphtho[3,2-b][1]benzothiol-11-yl-6-phenyl-1,3,5-triazine
CID 162712674
2-dibenzothiophen-1-yl-4-(10-oxapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaen-5-yl)-6-phenyl-1,3,5-triazine
CID 166848565
CID 174104062
CID 174104062
2-dibenzofuran-3-yl-4-dibenzothiophen-1-yl-6-[8-(14-phenyl-9-thiapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-16-yl)dibenzofuran-1-yl]-1,3,5-triazine
CID 168768799
2-dibenzothiophen-1-yl-4-naphthalen-2-yl-6-(7-naphthalen-2-yldibenzofuran-1-yl)-1,3,5-triazine
CID 166743486
2-dibenzothiophen-1-yl-4-phenyl-6-(9-triphenylen-2-yldibenzofuran-3-yl)-1,3,5-triazine
CID 146407677

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[7-(3-thiaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)dibenzofuran-1-yl]-1,3,5-triazine?
The IUPAC name of 2,4-diphenyl-6-[7-(3-thiaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)dibenzofuran-1-yl]-1,3,5-triazine (CID 146334242) is 2,4-diphenyl-6-[7-(3-thiaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)dibenzofuran-1-yl]-1,3,5-triazine.
What is the SMILES notation for 2,4-diphenyl-6-[7-(3-thiaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)dibenzofuran-1-yl]-1,3,5-triazine?
The canonical SMILES for 2,4-diphenyl-6-[7-(3-thiaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)dibenzofuran-1-yl]-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3cccc4oc5cc(C6c7ccc8ccccc8c7-c7c6c6sc8ccccc8c6c6ccccc76)ccc5c34)n2)cc1.
What is the InChIKey of 2,4-diphenyl-6-[7-(3-thiaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)dibenzofuran-1-yl]-1,3,5-triazine?
The InChIKey is WBSFFHNLPSARJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H31N3OS/c1-3-15-32(16-4-1)52-55-53(33-17-5-2-6-18-33)57-54(56-52)41-23-13-24-42-46(41)38-28-27-34(30-43(38)58-42)45-40-29-26-31-14-7-8-19-35(31)47(40)49-37-21-10-9-20-36(37)48-39-22-11-12-25-44(39)59-51(48)50(45)49/h1-30,45H.
What are the key properties of 2,4-diphenyl-6-[7-(3-thiaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)dibenzofuran-1-yl]-1,3,5-triazine?
2,4-diphenyl-6-[7-(3-thiaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)dibenzofuran-1-yl]-1,3,5-triazine has a molecular weight of 769.93 g/mol, XLogP of 14.61, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-6-[7-(3-thiaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)dibenzofuran-1-yl]-1,3,5-triazine is sourced from PubChem (CID 146334242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).