2-(9,9-dimethylfluoren-2-yl)-4-[4-[1-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-4-yl]phenyl]-6-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl-1,3,5-triazine

C91H54N8S2 — CID 134533487

About 2-(9,9-dimethylfluoren-2-yl)-4-[4-[1-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-4-yl]phenyl]-6-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl-1,3,5-triazine

2-(9,9-dimethylfluoren-2-yl)-4-[4-[1-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-4-yl]phenyl]-6-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl-1,3,5-triazine (PubChem CID 134533487) has the molecular formula C91H54N8S2 and a molecular weight of 1323.62 g/mol. Its IUPAC name is 2-(9,9-dimethylfluoren-2-yl)-4-[4-[1-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-4-yl]phenyl]-6-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-(9,9-dimethylfluoren-2-yl)-4-[4-[1-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-4-yl]phenyl]-6-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl-1,3,5-triazine
• PubChem CID: 134533487
• Molecular Formula: C91H54N8S2
• Molecular Weight: 1323.62 g/mol
• Exact Mass: 1322.39
• IUPAC Name: 2-(9,9-dimethylfluoren-2-yl)-4-[4-[1-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-4-yl]phenyl]-6-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl-1,3,5-triazine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5ccc(-c6nc(-c7ccncc7)nc(-c7ccncc7)n6)c6c5-c5ccccc5C65c6ccccc6-c6c5sc5ccccc65)cc4)nc(-c4ccc5c(c4)-c4c(sc6ccccc46)C54c5ccccc5-c5ccccc54)n3)cc21
• InChI: InChI=1S/C91H54N8S2/c1-89(2)68-24-10-3-17-58(68)61-37-35-56(50-74(61)89)87-96-83(95-86(97-87)55-36-40-73-67(49-55)79-65-23-9-16-30-76(65)100-81(79)90(73)69-25-11-4-18-59(69)60-19-5-12-26-70(60)90)52-33-31-51(32-34-52)57-38-39-66(88-98-84(53-41-45-92-46-42-53)94-85(99-88)54-43-47-93-48-44-54)80-77(57)62-20-6-13-27-71(62)91(80)72-28-14-7-21-63(72)78-64-22-8-15-29-75(64)101-82(78)91/h3-50H,1-2H3
• InChIKey: YZYKAAGZNACVRG-UHFFFAOYSA-N
• XLogP: 21.94
• TPSA: 103.12 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1323.62
LogP ≤ 5	21.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-4-[4-[1-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-4-yl]phenyl]-6-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl-1,3,5-triazine?

The IUPAC name of 2-(9,9-dimethylfluoren-2-yl)-4-[4-[1-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-4-yl]phenyl]-6-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl-1,3,5-triazine (CID 134533487) is 2-(9,9-dimethylfluoren-2-yl)-4-[4-[1-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-4-yl]phenyl]-6-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl-1,3,5-triazine.

What is the SMILES notation for 2-(9,9-dimethylfluoren-2-yl)-4-[4-[1-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-4-yl]phenyl]-6-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl-1,3,5-triazine?

The canonical SMILES for 2-(9,9-dimethylfluoren-2-yl)-4-[4-[1-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-4-yl]phenyl]-6-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl-1,3,5-triazine is CC1(C)c2ccccc2-c2ccc(-c3nc(-c4ccc(-c5ccc(-c6nc(-c7ccncc7)nc(-c7ccncc7)n6)c6c5-c5ccccc5C65c6ccccc6-c6c5sc5ccccc65)cc4)nc(-c4ccc5c(c4)-c4c(sc6ccccc46)C54c5ccccc5-c5ccccc54)n3)cc21.

What is the InChIKey of 2-(9,9-dimethylfluoren-2-yl)-4-[4-[1-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-4-yl]phenyl]-6-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl-1,3,5-triazine?

The InChIKey is YZYKAAGZNACVRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C91H54N8S2/c1-89(2)68-24-10-3-17-58(68)61-37-35-56(50-74(61)89)87-96-83(95-86(97-87)55-36-40-73-67(49-55)79-65-23-9-16-30-76(65)100-81(79)90(73)69-25-11-4-18-59(69)60-19-5-12-26-70(60)90)52-33-31-51(32-34-52)57-38-39-66(88-98-84(53-41-45-92-46-42-53)94-85(99-88)54-43-47-93-48-44-54)80-77(57)62-20-6-13-27-71(62)91(80)72-28-14-7-21-63(72)78-64-22-8-15-29-75(64)101-82(78)91/h3-50H,1-2H3.

What are the key properties of 2-(9,9-dimethylfluoren-2-yl)-4-[4-[1-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-4-yl]phenyl]-6-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl-1,3,5-triazine?

2-(9,9-dimethylfluoren-2-yl)-4-[4-[1-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-4-yl]phenyl]-6-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl-1,3,5-triazine has a molecular weight of 1323.62 g/mol, XLogP of 21.94, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(9,9-dimethylfluoren-2-yl)-4-[4-[1-(4,6-dipyridin-4-yl-1,3,5-triazin-2-yl)spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-4-yl]phenyl]-6-spiro[fluorene-9,6'-indeno[2,1-b][1]benzothiole]-9'-yl-1,3,5-triazine is sourced from PubChem (CID 134533487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).