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

C64H45ClN4 — CID 126632876

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

5-[3-[2-(3-chlorophenyl)-6-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 126632876) has the molecular formula C64H45ClN4 and a molecular weight of 905.55 g/mol. Its IUPAC name is 5-[3-[2-(3-chlorophenyl)-6-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

• Compound Name: 5-[3-[2-(3-chlorophenyl)-6-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
• PubChem CID: 126632876
• Molecular Formula: C64H45ClN4
• Molecular Weight: 905.55 g/mol
• Exact Mass: 904.33
• IUPAC Name: 5-[3-[2-(3-chlorophenyl)-6-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole
• SMILES: CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cccc(-c5cc(-c6cccc(-n7c8ccccc8c8cc9c(cc87)C(C)(C)c7ccccc7-9)c6)nc(-c6cccc(Cl)c6)n5)c4)c3cc21
• InChI: InChI=1S/C64H45ClN4/c1-63(2)52-26-9-5-22-44(52)48-33-50-46-24-7-11-28-58(46)68(60(50)35-54(48)63)42-20-14-16-38(31-42)56-37-57(67-62(66-56)40-18-13-19-41(65)30-40)39-17-15-21-43(32-39)69-59-29-12-8-25-47(59)51-34-49-45-23-6-10-27-53(45)64(3,4)55(49)36-61(51)69/h5-37H,1-4H3
• InChIKey: CESPUIUFNQJLDQ-UHFFFAOYSA-N
• XLogP: 16.94
• TPSA: 35.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.55
LogP ≤ 5	16.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 5-[3-[2-(3-chlorophenyl)-6-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole (CID 126632876) is 5-[3-[2-(3-chlorophenyl)-6-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole.

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

The canonical SMILES for 5-[3-[2-(3-chlorophenyl)-6-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole is CC1(C)c2ccccc2-c2cc3c4ccccc4n(-c4cccc(-c5cc(-c6cccc(-n7c8ccccc8c8cc9c(cc87)C(C)(C)c7ccccc7-9)c6)nc(-c6cccc(Cl)c6)n5)c4)c3cc21.

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

The InChIKey is CESPUIUFNQJLDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H45ClN4/c1-63(2)52-26-9-5-22-44(52)48-33-50-46-24-7-11-28-58(46)68(60(50)35-54(48)63)42-20-14-16-38(31-42)56-37-57(67-62(66-56)40-18-13-19-41(65)30-40)39-17-15-21-43(32-39)69-59-29-12-8-25-47(59)51-34-49-45-23-6-10-27-53(45)64(3,4)55(49)36-61(51)69/h5-37H,1-4H3.

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

5-[3-[2-(3-chlorophenyl)-6-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 905.55 g/mol, XLogP of 16.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[2-(3-chlorophenyl)-6-[3-(7,7-dimethylindeno[2,1-b]carbazol-5-yl)phenyl]pyrimidin-4-yl]phenyl]-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 126632876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).