3,6-ditert-butyl-9-[4-[9-[7-carbazol-9-yl-9-[5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]carbazol-2-yl]-5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole

C110H76F4N10 — CID 138565626

About 3,6-ditert-butyl-9-[4-[9-[7-carbazol-9-yl-9-[5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]carbazol-2-yl]-5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole

3,6-ditert-butyl-9-[4-[9-[7-carbazol-9-yl-9-[5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]carbazol-2-yl]-5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole (PubChem CID 138565626) has the molecular formula C110H76F4N10 and a molecular weight of 1613.88 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[4-[9-[7-carbazol-9-yl-9-[5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]carbazol-2-yl]-5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-9-[4-[9-[7-carbazol-9-yl-9-[5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]carbazol-2-yl]-5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
• PubChem CID: 138565626
• Molecular Formula: C110H76F4N10
• Molecular Weight: 1613.88 g/mol
• Exact Mass: 1612.62
• IUPAC Name: 3,6-ditert-butyl-9-[4-[9-[7-carbazol-9-yl-9-[5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]carbazol-2-yl]-5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2ccc(F)c(F)c2)c(-c2ccc3c4ccccc4n(-c4ccc5c6ccc(-n7c8ccccc8c8ccccc87)cc6n(-c6cc(-c7ccc(F)c(F)c7)ccc6-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4)c3c2)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C110H76F4N10/c1-109(2,3)73-43-53-96-86(59-73)87-60-74(110(4,5)6)44-54-97(87)123(96)102-64-85(71-42-52-90(112)92(114)56-71)84(63-88(102)108-119-105(67-29-15-9-16-30-67)116-106(120-108)68-31-17-10-18-32-68)72-40-47-80-79-35-21-24-38-95(79)122(98(80)58-72)76-46-50-82-81-49-45-75(121-93-36-22-19-33-77(93)78-34-20-23-37-94(78)121)61-100(81)124(101(82)62-76)99-57-70(69-41-51-89(111)91(113)55-69)39-48-83(99)107-117-103(65-25-11-7-12-26-65)115-104(118-107)66-27-13-8-14-28-66/h7-64H,1-6H3
• InChIKey: UKEAHMDVVFNRKC-UHFFFAOYSA-N
• XLogP: 28.60
• TPSA: 97.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1613.88
LogP ≤ 5	28.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[4-[9-[7-carbazol-9-yl-9-[5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]carbazol-2-yl]-5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole?

The IUPAC name of 3,6-ditert-butyl-9-[4-[9-[7-carbazol-9-yl-9-[5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]carbazol-2-yl]-5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole (CID 138565626) is 3,6-ditert-butyl-9-[4-[9-[7-carbazol-9-yl-9-[5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]carbazol-2-yl]-5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole.

What is the SMILES notation for 3,6-ditert-butyl-9-[4-[9-[7-carbazol-9-yl-9-[5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]carbazol-2-yl]-5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole?

The canonical SMILES for 3,6-ditert-butyl-9-[4-[9-[7-carbazol-9-yl-9-[5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]carbazol-2-yl]-5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc(-c2ccc(F)c(F)c2)c(-c2ccc3c4ccccc4n(-c4ccc5c6ccc(-n7c8ccccc8c8ccccc87)cc6n(-c6cc(-c7ccc(F)c(F)c7)ccc6-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5c4)c3c2)cc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 3,6-ditert-butyl-9-[4-[9-[7-carbazol-9-yl-9-[5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]carbazol-2-yl]-5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole?

The InChIKey is UKEAHMDVVFNRKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C110H76F4N10/c1-109(2,3)73-43-53-96-86(59-73)87-60-74(110(4,5)6)44-54-97(87)123(96)102-64-85(71-42-52-90(112)92(114)56-71)84(63-88(102)108-119-105(67-29-15-9-16-30-67)116-106(120-108)68-31-17-10-18-32-68)72-40-47-80-79-35-21-24-38-95(79)122(98(80)58-72)76-46-50-82-81-49-45-75(121-93-36-22-19-33-77(93)78-34-20-23-37-94(78)121)61-100(81)124(101(82)62-76)99-57-70(69-41-51-89(111)91(113)55-69)39-48-83(99)107-117-103(65-25-11-7-12-26-65)115-104(118-107)66-27-13-8-14-28-66/h7-64H,1-6H3.

What are the key properties of 3,6-ditert-butyl-9-[4-[9-[7-carbazol-9-yl-9-[5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]carbazol-2-yl]-5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole?

3,6-ditert-butyl-9-[4-[9-[7-carbazol-9-yl-9-[5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]carbazol-2-yl]-5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole has a molecular weight of 1613.88 g/mol, XLogP of 28.60, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-ditert-butyl-9-[4-[9-[7-carbazol-9-yl-9-[5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazol-2-yl]carbazol-2-yl]-5-(3,4-difluorophenyl)-2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]carbazole is sourced from PubChem (CID 138565626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).