3-(9-phenylcarbazol-3-yl)-9-[2,4,6-tri(carbazol-9-yl)-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole

C104H65N9 — CID 155138334

About 3-(9-phenylcarbazol-3-yl)-9-[2,4,6-tri(carbazol-9-yl)-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole

3-(9-phenylcarbazol-3-yl)-9-[2,4,6-tri(carbazol-9-yl)-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole (PubChem CID 155138334) has the molecular formula C104H65N9 and a molecular weight of 1440.73 g/mol. Its IUPAC name is 3-(9-phenylcarbazol-3-yl)-9-[2,4,6-tri(carbazol-9-yl)-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 3-(9-phenylcarbazol-3-yl)-9-[2,4,6-tri(carbazol-9-yl)-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
• PubChem CID: 155138334
• Molecular Formula: C104H65N9
• Molecular Weight: 1440.73 g/mol
• Exact Mass: 1439.54
• IUPAC Name: 3-(9-phenylcarbazol-3-yl)-9-[2,4,6-tri(carbazol-9-yl)-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole
• SMILES: c1ccc(-c2cc(-c3c(-n4c5ccccc5c5ccccc54)c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3-n3c4ccccc4c4ccccc43)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C104H65N9/c1-6-32-66(33-7-1)83-64-85(107-103(105-83)68-36-10-3-11-37-68)97-99(110-88-51-25-16-42-73(88)74-43-17-26-52-89(74)110)98(86-65-84(67-34-8-2-9-35-67)106-104(108-86)69-38-12-4-13-39-69)101(112-92-55-29-20-46-77(92)78-47-21-30-56-93(78)112)102(100(97)111-90-53-27-18-44-75(90)76-45-19-28-54-91(76)111)113-94-57-31-23-49-80(94)82-63-71(59-61-96(82)113)70-58-60-95-81(62-70)79-48-22-24-50-87(79)109(95)72-40-14-5-15-41-72/h1-65H
• InChIKey: LGYNFROOVMNDBI-UHFFFAOYSA-N
• XLogP: 26.42
• TPSA: 76.21 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1440.73
LogP ≤ 5	26.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 3-(9-phenylcarbazol-3-yl)-9-[2,4,6-tri(carbazol-9-yl)-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole (CID 155138334) is 3-(9-phenylcarbazol-3-yl)-9-[2,4,6-tri(carbazol-9-yl)-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole.

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

The canonical SMILES for 3-(9-phenylcarbazol-3-yl)-9-[2,4,6-tri(carbazol-9-yl)-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole is c1ccc(-c2cc(-c3c(-n4c5ccccc5c5ccccc54)c(-c4cc(-c5ccccc5)nc(-c5ccccc5)n4)c(-n4c5ccccc5c5ccccc54)c(-n4c5ccccc5c5cc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)ccc54)c3-n3c4ccccc4c4ccccc43)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 3-(9-phenylcarbazol-3-yl)-9-[2,4,6-tri(carbazol-9-yl)-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole?

The InChIKey is LGYNFROOVMNDBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C104H65N9/c1-6-32-66(33-7-1)83-64-85(107-103(105-83)68-36-10-3-11-37-68)97-99(110-88-51-25-16-42-73(88)74-43-17-26-52-89(74)110)98(86-65-84(67-34-8-2-9-35-67)106-104(108-86)69-38-12-4-13-39-69)101(112-92-55-29-20-46-77(92)78-47-21-30-56-93(78)112)102(100(97)111-90-53-27-18-44-75(90)76-45-19-28-54-91(76)111)113-94-57-31-23-49-80(94)82-63-71(59-61-96(82)113)70-58-60-95-81(62-70)79-48-22-24-50-87(79)109(95)72-40-14-5-15-41-72/h1-65H.

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

3-(9-phenylcarbazol-3-yl)-9-[2,4,6-tri(carbazol-9-yl)-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole has a molecular weight of 1440.73 g/mol, XLogP of 26.42, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9-phenylcarbazol-3-yl)-9-[2,4,6-tri(carbazol-9-yl)-3,5-bis(2,6-diphenylpyrimidin-4-yl)phenyl]carbazole is sourced from PubChem (CID 155138334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).