2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;10',10'-dimethylspiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,21'-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene];14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]

C104H71BrN6S4 — CID 159481734

About 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;10',10'-dimethylspiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,21'-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene];14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]

2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;10',10'-dimethylspiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,21'-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene];14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene] (PubChem CID 159481734) has the molecular formula C104H71BrN6S4 and a molecular weight of 1612.93 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;10',10'-dimethylspiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,21'-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene];14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene].

Molecular Properties

• Compound Name: 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;10',10'-dimethylspiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,21'-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene];14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]
• PubChem CID: 159481734
• Molecular Formula: C104H71BrN6S4
• Molecular Weight: 1612.93 g/mol
• Exact Mass: 1610.38
• IUPAC Name: 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;10',10'-dimethylspiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,21'-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene];14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]
• SMILES: Brc1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)c2ccccc2-c2cc3c(cc21)Cc1ccccc1C31c2ccsc2-c2sccc21.CC1(C)c2ccccc2-c2cc3c(cc21)N(c1cccc(-c2nc(-c4ccccc4)cc(-c4ccccc4)n2)c1)c1ccccc1C31c2ccsc2-c2sccc21
• InChI: InChI=1S/C52H35N3S2.C31H22S2.C21H14BrN3/c1-51(2)38-21-10-9-20-36(38)37-29-43-47(30-42(37)51)55(46-23-12-11-22-39(46)52(43)40-24-26-56-48(40)49-41(52)25-27-57-49)35-19-13-18-34(28-35)50-53-44(32-14-5-3-6-15-32)31-45(54-50)33-16-7-4-8-17-33;1-30(2)23-10-6-4-8-20(23)21-17-26-19(16-27(21)30)15-18-7-3-5-9-22(18)31(26)24-11-13-32-28(24)29-25(31)12-14-33-29;22-18-13-7-12-17(14-18)21-24-19(15-8-3-1-4-9-15)23-20(25-21)16-10-5-2-6-11-16/h3-31H,1-2H3;3-14,16-17H,15H2,1-2H3;1-14H
• InChIKey: LXBZBLMPNDTJFO-UHFFFAOYSA-N
• XLogP: 28.07
• TPSA: 67.69 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1612.93
LogP ≤ 5	28.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;10',10'-dimethylspiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,21'-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene];14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]?

The IUPAC name of 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;10',10'-dimethylspiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,21'-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene];14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene] (CID 159481734) is 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;10',10'-dimethylspiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,21'-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene];14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene].

What is the SMILES notation for 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;10',10'-dimethylspiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,21'-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene];14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]?

The canonical SMILES for 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;10',10'-dimethylspiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,21'-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene];14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene] is Brc1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.CC1(C)c2ccccc2-c2cc3c(cc21)Cc1ccccc1C31c2ccsc2-c2sccc21.CC1(C)c2ccccc2-c2cc3c(cc21)N(c1cccc(-c2nc(-c4ccccc4)cc(-c4ccccc4)n2)c1)c1ccccc1C31c2ccsc2-c2sccc21.

What is the InChIKey of 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;10',10'-dimethylspiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,21'-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene];14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]?

The InChIKey is LXBZBLMPNDTJFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H35N3S2.C31H22S2.C21H14BrN3/c1-51(2)38-21-10-9-20-36(38)37-29-43-47(30-42(37)51)55(46-23-12-11-22-39(46)52(43)40-24-26-56-48(40)49-41(52)25-27-57-49)35-19-13-18-34(28-35)50-53-44(32-14-5-3-6-15-32)31-45(54-50)33-16-7-4-8-17-33;1-30(2)23-10-6-4-8-20(23)21-17-26-19(16-27(21)30)15-18-7-3-5-9-22(18)31(26)24-11-13-32-28(24)29-25(31)12-14-33-29;22-18-13-7-12-17(14-18)21-24-19(15-8-3-1-4-9-15)23-20(25-21)16-10-5-2-6-11-16/h3-31H,1-2H3;3-14,16-17H,15H2,1-2H3;1-14H.

What are the key properties of 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;10',10'-dimethylspiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,21'-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene];14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene]?

2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;10',10'-dimethylspiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,21'-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene];14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene] has a molecular weight of 1612.93 g/mol, XLogP of 28.07, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromophenyl)-4,6-diphenyl-1,3,5-triazine;10',10'-dimethylspiro[3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-7,21'-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1,3(11),4,6,8,12,15,17,19-nonaene];14-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]-10,10-dimethylspiro[14-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-21,7'-3,11-dithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene] is sourced from PubChem (CID 159481734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).