3,6-dimethyl-9-[2,4,6-tris(3,6-dimethylcarbazol-9-yl)-3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole

C94H70N8 — CID 146511875

About 3,6-dimethyl-9-[2,4,6-tris(3,6-dimethylcarbazol-9-yl)-3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole

3,6-dimethyl-9-[2,4,6-tris(3,6-dimethylcarbazol-9-yl)-3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole (PubChem CID 146511875) has the molecular formula C94H70N8 and a molecular weight of 1311.65 g/mol. Its IUPAC name is 3,6-dimethyl-9-[2,4,6-tris(3,6-dimethylcarbazol-9-yl)-3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 3,6-dimethyl-9-[2,4,6-tris(3,6-dimethylcarbazol-9-yl)-3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
• PubChem CID: 146511875
• Molecular Formula: C94H70N8
• Molecular Weight: 1311.65 g/mol
• Exact Mass: 1310.57
• IUPAC Name: 3,6-dimethyl-9-[2,4,6-tris(3,6-dimethylcarbazol-9-yl)-3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
• SMILES: Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
• InChI: InChI=1S/C94H70N8/c1-55-29-37-79-67(45-55)68-46-56(2)30-38-80(68)99(79)89-87(93-95-75(63-21-13-9-14-22-63)53-76(96-93)64-23-15-10-16-24-64)90(100-81-39-31-57(3)47-69(81)70-48-58(4)32-40-82(70)100)92(102-85-43-35-61(7)51-73(85)74-52-62(8)36-44-86(74)102)91(101-83-41-33-59(5)49-71(83)72-50-60(6)34-42-84(72)101)88(89)94-97-77(65-25-17-11-18-26-65)54-78(98-94)66-27-19-12-20-28-66/h9-54H,1-8H3
• InChIKey: AAKNMIYNAKCYDD-UHFFFAOYSA-N
• XLogP: 24.12
• TPSA: 71.28 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1311.65
LogP ≤ 5	24.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-9-[2,4,6-tris(3,6-dimethylcarbazol-9-yl)-3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?

The IUPAC name of 3,6-dimethyl-9-[2,4,6-tris(3,6-dimethylcarbazol-9-yl)-3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole (CID 146511875) is 3,6-dimethyl-9-[2,4,6-tris(3,6-dimethylcarbazol-9-yl)-3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole.

What is the SMILES notation for 3,6-dimethyl-9-[2,4,6-tris(3,6-dimethylcarbazol-9-yl)-3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?

The canonical SMILES for 3,6-dimethyl-9-[2,4,6-tris(3,6-dimethylcarbazol-9-yl)-3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c(-n2c3ccc(C)cc3c3cc(C)ccc32)c1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1.

What is the InChIKey of 3,6-dimethyl-9-[2,4,6-tris(3,6-dimethylcarbazol-9-yl)-3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?

The InChIKey is AAKNMIYNAKCYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H70N8/c1-55-29-37-79-67(45-55)68-46-56(2)30-38-80(68)99(79)89-87(93-95-75(63-21-13-9-14-22-63)53-76(96-93)64-23-15-10-16-24-64)90(100-81-39-31-57(3)47-69(81)70-48-58(4)32-40-82(70)100)92(102-85-43-35-61(7)51-73(85)74-52-62(8)36-44-86(74)102)91(101-83-41-33-59(5)49-71(83)72-50-60(6)34-42-84(72)101)88(89)94-97-77(65-25-17-11-18-26-65)54-78(98-94)66-27-19-12-20-28-66/h9-54H,1-8H3.

What are the key properties of 3,6-dimethyl-9-[2,4,6-tris(3,6-dimethylcarbazol-9-yl)-3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?

3,6-dimethyl-9-[2,4,6-tris(3,6-dimethylcarbazol-9-yl)-3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole has a molecular weight of 1311.65 g/mol, XLogP of 24.12, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dimethyl-9-[2,4,6-tris(3,6-dimethylcarbazol-9-yl)-3,5-bis(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole is sourced from PubChem (CID 146511875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).