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

C76H49N5 — CID 138731899

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

9-[3-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole (PubChem CID 138731899) has the molecular formula C76H49N5 and a molecular weight of 1032.26 g/mol. Its IUPAC name is 9-[3-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole.

Molecular Properties

• Compound Name: 9-[3-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
• PubChem CID: 138731899
• Molecular Formula: C76H49N5
• Molecular Weight: 1032.26 g/mol
• Exact Mass: 1031.40
• IUPAC Name: 9-[3-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole
• SMILES: c1ccc(-c2ccc3c(c2)c2cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc2n3-c2cccc(-n3c4ccccc4c4c(-c5cccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5)cccc43)c2)cc1
• InChI: InChI=1S/C76H49N5/c1-5-20-50(21-6-1)53-38-41-72-65(45-53)66-47-55(54-39-42-71-64(46-54)62-32-13-15-35-69(62)79(71)58-28-11-4-12-29-58)40-43-73(66)80(72)59-30-18-31-60(48-59)81-70-36-16-14-33-63(70)75-61(34-19-37-74(75)81)56-26-17-27-57(44-56)76-77-67(51-22-7-2-8-23-51)49-68(78-76)52-24-9-3-10-25-52/h1-49H
• InChIKey: KHHNMCOYMPLHFS-UHFFFAOYSA-N
• XLogP: 19.77
• TPSA: 40.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1032.26
LogP ≤ 5	19.77
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 9-[3-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole (CID 138731899) is 9-[3-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole.

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

The canonical SMILES for 9-[3-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole is c1ccc(-c2ccc3c(c2)c2cc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)ccc2n3-c2cccc(-n3c4ccccc4c4c(-c5cccc(-c6nc(-c7ccccc7)cc(-c7ccccc7)n6)c5)cccc43)c2)cc1.

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

The InChIKey is KHHNMCOYMPLHFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H49N5/c1-5-20-50(21-6-1)53-38-41-72-65(45-53)66-47-55(54-39-42-71-64(46-54)62-32-13-15-35-69(62)79(71)58-28-11-4-12-29-58)40-43-73(66)80(72)59-30-18-31-60(48-59)81-70-36-16-14-33-63(70)75-61(34-19-37-74(75)81)56-26-17-27-57(44-56)76-77-67(51-22-7-2-8-23-51)49-68(78-76)52-24-9-3-10-25-52/h1-49H.

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

9-[3-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole has a molecular weight of 1032.26 g/mol, XLogP of 19.77, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[3-[4-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazol-9-yl]phenyl]-3-phenyl-6-(9-phenylcarbazol-3-yl)carbazole is sourced from PubChem (CID 138731899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).