2-tert-butyl-5-[6-(2-tert-butyl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)anthracen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole

C64H56N2 — CID 121355720

About 2-tert-butyl-5-[6-(2-tert-butyl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)anthracen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole

2-tert-butyl-5-[6-(2-tert-butyl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)anthracen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole (PubChem CID 121355720) has the molecular formula C64H56N2 and a molecular weight of 853.17 g/mol. Its IUPAC name is 2-tert-butyl-5-[6-(2-tert-butyl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)anthracen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole.

Molecular Properties

• Compound Name: 2-tert-butyl-5-[6-(2-tert-butyl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)anthracen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
• PubChem CID: 121355720
• Molecular Formula: C64H56N2
• Molecular Weight: 853.17 g/mol
• Exact Mass: 852.44
• IUPAC Name: 2-tert-butyl-5-[6-(2-tert-butyl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)anthracen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole
• SMILES: CC(C)(C)c1ccc2c(c1)c1cc3c(cc1n2-c1ccc2cc4cc(-n5c6ccc(C(C)(C)C)cc6c6cc7c(cc65)C(C)(C)c5ccccc5-7)ccc4cc2c1)C(C)(C)c1ccccc1-3
• InChI: InChI=1S/C64H56N2/c1-61(2,3)41-21-25-57-49(31-41)51-33-47-45-15-11-13-17-53(45)63(7,8)55(47)35-59(51)65(57)43-23-19-37-28-40-30-44(24-20-38(40)27-39(37)29-43)66-58-26-22-42(62(4,5)6)32-50(58)52-34-48-46-16-12-14-18-54(46)64(9,10)56(48)36-60(52)66/h11-36H,1-10H3
• InChIKey: ZQEGVLRILFRTBO-UHFFFAOYSA-N
• XLogP: 17.39
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.17
LogP ≤ 5	17.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[6-(2-tert-butyl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)anthracen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole?

The IUPAC name of 2-tert-butyl-5-[6-(2-tert-butyl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)anthracen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole (CID 121355720) is 2-tert-butyl-5-[6-(2-tert-butyl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)anthracen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole.

What is the SMILES notation for 2-tert-butyl-5-[6-(2-tert-butyl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)anthracen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole?

The canonical SMILES for 2-tert-butyl-5-[6-(2-tert-butyl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)anthracen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole is CC(C)(C)c1ccc2c(c1)c1cc3c(cc1n2-c1ccc2cc4cc(-n5c6ccc(C(C)(C)C)cc6c6cc7c(cc65)C(C)(C)c5ccccc5-7)ccc4cc2c1)C(C)(C)c1ccccc1-3.

What is the InChIKey of 2-tert-butyl-5-[6-(2-tert-butyl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)anthracen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole?

The InChIKey is ZQEGVLRILFRTBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H56N2/c1-61(2,3)41-21-25-57-49(31-41)51-33-47-45-15-11-13-17-53(45)63(7,8)55(47)35-59(51)65(57)43-23-19-37-28-40-30-44(24-20-38(40)27-39(37)29-43)66-58-26-22-42(62(4,5)6)32-50(58)52-34-48-46-16-12-14-18-54(46)64(9,10)56(48)36-60(52)66/h11-36H,1-10H3.

What are the key properties of 2-tert-butyl-5-[6-(2-tert-butyl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)anthracen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole?

2-tert-butyl-5-[6-(2-tert-butyl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)anthracen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole has a molecular weight of 853.17 g/mol, XLogP of 17.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-tert-butyl-5-[6-(2-tert-butyl-7,7-dimethylindeno[2,1-b]carbazol-5-yl)anthracen-2-yl]-7,7-dimethylindeno[2,1-b]carbazole is sourced from PubChem (CID 121355720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).