5-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole

C85H57N5 — CID 134237084

About 5-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole

5-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 134237084) has the molecular formula C85H57N5 and a molecular weight of 1148.43 g/mol. Its IUPAC name is 5-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

• Compound Name: 5-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
• PubChem CID: 134237084
• Molecular Formula: C85H57N5
• Molecular Weight: 1148.43 g/mol
• Exact Mass: 1147.46
• IUPAC Name: 5-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
• SMILES: CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4nc(-c5cccc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c5)cc(-c5cccc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)c5)n4)c3cc21
• InChI: InChI=1S/C85H57N5/c1-85(2)74-36-16-12-32-66(74)70-51-73-69-35-15-19-39-80(69)90(83(73)52-75(70)85)84-86-76(59-27-20-26-56(44-59)63-46-61(54-22-6-3-7-23-54)45-62(47-63)55-24-8-4-9-25-55)53-77(87-84)60-28-21-31-65(48-60)89-79-38-18-14-34-68(79)72-50-58(41-43-82(72)89)57-40-42-81-71(49-57)67-33-13-17-37-78(67)88(81)64-29-10-5-11-30-64/h3-53H,1-2H3
• InChIKey: WHELAGBUGIGIQL-UHFFFAOYSA-N
• XLogP: 22.08
• TPSA: 40.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1148.43
LogP ≤ 5	22.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole?

The IUPAC name of 5-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole (CID 134237084) is 5-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole.

What is the SMILES notation for 5-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole?

The canonical SMILES for 5-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4nc(-c5cccc(-c6cc(-c7ccccc7)cc(-c7ccccc7)c6)c5)cc(-c5cccc(-n6c7ccccc7c7cc(-c8ccc9c(c8)c8ccccc8n9-c8ccccc8)ccc76)c5)n4)c3cc21.

What is the InChIKey of 5-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole?

The InChIKey is WHELAGBUGIGIQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H57N5/c1-85(2)74-36-16-12-32-66(74)70-51-73-69-35-15-19-39-80(69)90(83(73)52-75(70)85)84-86-76(59-27-20-26-56(44-59)63-46-61(54-22-6-3-7-23-54)45-62(47-63)55-24-8-4-9-25-55)53-77(87-84)60-28-21-31-65(48-60)89-79-38-18-14-34-68(79)72-50-58(41-43-82(72)89)57-40-42-81-71(49-57)67-33-13-17-37-78(67)88(81)64-29-10-5-11-30-64/h3-53H,1-2H3.

What are the key properties of 5-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole?

5-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 1148.43 g/mol, XLogP of 22.08, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[3-(3,5-diphenylphenyl)phenyl]-6-[3-[3-(9-phenylcarbazol-3-yl)carbazol-9-yl]phenyl]pyrimidin-2-yl]-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 134237084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).