3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butyl-9H-fluoren-2-yl)phenyl]-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole

C69H67N3 — CID 155463218

About 3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butyl-9H-fluoren-2-yl)phenyl]-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole

3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butyl-9H-fluoren-2-yl)phenyl]-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole (PubChem CID 155463218) has the molecular formula C69H67N3 and a molecular weight of 938.32 g/mol. Its IUPAC name is 3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butyl-9H-fluoren-2-yl)phenyl]-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole.

Molecular Properties

• Compound Name: 3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butyl-9H-fluoren-2-yl)phenyl]-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
• PubChem CID: 155463218
• Molecular Formula: C69H67N3
• Molecular Weight: 938.32 g/mol
• Exact Mass: 937.53
• IUPAC Name: 3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butyl-9H-fluoren-2-yl)phenyl]-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole
• SMILES: CC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)c(-c3ccccc3-c3c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cccc3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1C2
• InChI: InChI=1S/C69H67N3/c1-66(2,3)47-31-30-45-36-46-37-55(58(69(10,11)12)41-54(46)53(45)38-47)50-26-19-20-27-51(50)64-52(65-70-59(43-22-15-13-16-23-43)42-60(71-65)44-24-17-14-18-25-44)28-21-29-63(64)72-61-34-32-48(67(4,5)6)39-56(61)57-40-49(68(7,8)9)33-35-62(57)72/h13-35,37-42H,36H2,1-12H3
• InChIKey: XDPRPPURFOOHCW-UHFFFAOYSA-N
• XLogP: 18.67
• TPSA: 30.71 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	938.32
LogP ≤ 5	18.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butyl-9H-fluoren-2-yl)phenyl]-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?

The IUPAC name of 3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butyl-9H-fluoren-2-yl)phenyl]-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole (CID 155463218) is 3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butyl-9H-fluoren-2-yl)phenyl]-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole.

What is the SMILES notation for 3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butyl-9H-fluoren-2-yl)phenyl]-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?

The canonical SMILES for 3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butyl-9H-fluoren-2-yl)phenyl]-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole is CC(C)(C)c1ccc2c(c1)-c1cc(C(C)(C)C)c(-c3ccccc3-c3c(-c4nc(-c5ccccc5)cc(-c5ccccc5)n4)cccc3-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)cc1C2.

What is the InChIKey of 3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butyl-9H-fluoren-2-yl)phenyl]-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?

The InChIKey is XDPRPPURFOOHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H67N3/c1-66(2,3)47-31-30-45-36-46-37-55(58(69(10,11)12)41-54(46)53(45)38-47)50-26-19-20-27-51(50)64-52(65-70-59(43-22-15-13-16-23-43)42-60(71-65)44-24-17-14-18-25-44)28-21-29-63(64)72-61-34-32-48(67(4,5)6)39-56(61)57-40-49(68(7,8)9)33-35-62(57)72/h13-35,37-42H,36H2,1-12H3.

What are the key properties of 3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butyl-9H-fluoren-2-yl)phenyl]-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole?

3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butyl-9H-fluoren-2-yl)phenyl]-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole has a molecular weight of 938.32 g/mol, XLogP of 18.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-ditert-butyl-9-[2-[2-(3,6-ditert-butyl-9H-fluoren-2-yl)phenyl]-3-(4,6-diphenylpyrimidin-2-yl)phenyl]carbazole is sourced from PubChem (CID 155463218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).