8-[4-[6-[3-(5a,9a-dihydropyrido[3,2-b]indol-5-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-6-[6-(3-pyrido[3,2-b]indol-5-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C71H44N10S2 — CID 163651959

About 8-[4-[6-[3-(5a,9a-dihydropyrido[3,2-b]indol-5-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-6-[6-(3-pyrido[3,2-b]indol-5-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

8-[4-[6-[3-(5a,9a-dihydropyrido[3,2-b]indol-5-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-6-[6-(3-pyrido[3,2-b]indol-5-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 163651959) has the molecular formula C71H44N10S2 and a molecular weight of 1101.34 g/mol. Its IUPAC name is 8-[4-[6-[3-(5a,9a-dihydropyrido[3,2-b]indol-5-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-6-[6-(3-pyrido[3,2-b]indol-5-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

• Compound Name: 8-[4-[6-[3-(5a,9a-dihydropyrido[3,2-b]indol-5-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-6-[6-(3-pyrido[3,2-b]indol-5-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• PubChem CID: 163651959
• Molecular Formula: C71H44N10S2
• Molecular Weight: 1101.34 g/mol
• Exact Mass: 1100.32
• IUPAC Name: 8-[4-[6-[3-(5a,9a-dihydropyrido[3,2-b]indol-5-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-6-[6-(3-pyrido[3,2-b]indol-5-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
• SMILES: C1=CC2c3ncccc3N(c3cccc(C4CC=Cc5c4sc4ccc(-c6nc(-c7ccc8sc9c(-c%10cccc(-n%11c%12ccccc%12c%12ncccc%12%11)c%10)cccc9c8c7)nc(-n7c8ccncc8c8cnccc87)n6)cc54)c3)C2C=C1
• InChI: InChI=1S/C71H44N10S2/c1-3-21-57-51(15-1)65-61(23-9-31-74-65)79(57)45-13-5-11-41(35-45)47-17-7-19-49-53-37-43(25-27-63(53)82-67(47)49)69-76-70(78-71(77-69)81-59-29-33-72-39-55(59)56-40-73-34-30-60(56)81)44-26-28-64-54(38-44)50-20-8-18-48(68(50)83-64)42-12-6-14-46(36-42)80-58-22-4-2-16-52(58)66-62(80)24-10-32-75-66/h1-17,19-40,48,52,58H,18H2
• InChIKey: IMYSDEFAGAPZPW-UHFFFAOYSA-N
• XLogP: 17.51
• TPSA: 103.33 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1101.34
LogP ≤ 5	17.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 8-[4-[6-[3-(5a,9a-dihydropyrido[3,2-b]indol-5-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-6-[6-(3-pyrido[3,2-b]indol-5-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The IUPAC name of 8-[4-[6-[3-(5a,9a-dihydropyrido[3,2-b]indol-5-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-6-[6-(3-pyrido[3,2-b]indol-5-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 163651959) is 8-[4-[6-[3-(5a,9a-dihydropyrido[3,2-b]indol-5-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-6-[6-(3-pyrido[3,2-b]indol-5-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

What is the SMILES notation for 8-[4-[6-[3-(5a,9a-dihydropyrido[3,2-b]indol-5-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-6-[6-(3-pyrido[3,2-b]indol-5-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The canonical SMILES for 8-[4-[6-[3-(5a,9a-dihydropyrido[3,2-b]indol-5-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-6-[6-(3-pyrido[3,2-b]indol-5-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is C1=CC2c3ncccc3N(c3cccc(C4CC=Cc5c4sc4ccc(-c6nc(-c7ccc8sc9c(-c%10cccc(-n%11c%12ccccc%12c%12ncccc%12%11)c%10)cccc9c8c7)nc(-n7c8ccncc8c8cnccc87)n6)cc54)c3)C2C=C1.

What is the InChIKey of 8-[4-[6-[3-(5a,9a-dihydropyrido[3,2-b]indol-5-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-6-[6-(3-pyrido[3,2-b]indol-5-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

The InChIKey is IMYSDEFAGAPZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H44N10S2/c1-3-21-57-51(15-1)65-61(23-9-31-74-65)79(57)45-13-5-11-41(35-45)47-17-7-19-49-53-37-43(25-27-63(53)82-67(47)49)69-76-70(78-71(77-69)81-59-29-33-72-39-55(59)56-40-73-34-30-60(56)81)44-26-28-64-54(38-44)50-20-8-18-48(68(50)83-64)42-12-6-14-46(36-42)80-58-22-4-2-16-52(58)66-62(80)24-10-32-75-66/h1-17,19-40,48,52,58H,18H2.

What are the key properties of 8-[4-[6-[3-(5a,9a-dihydropyrido[3,2-b]indol-5-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-6-[6-(3-pyrido[3,2-b]indol-5-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?

8-[4-[6-[3-(5a,9a-dihydropyrido[3,2-b]indol-5-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-6-[6-(3-pyrido[3,2-b]indol-5-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 1101.34 g/mol, XLogP of 17.51, 7 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[4-[6-[3-(5a,9a-dihydropyrido[3,2-b]indol-5-yl)phenyl]-6,7-dihydrodibenzothiophen-2-yl]-6-[6-(3-pyrido[3,2-b]indol-5-ylphenyl)dibenzothiophen-2-yl]-1,3,5-triazin-2-yl]-4,8,12-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 163651959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).