9-[4-[3-(4-carbazol-9-ylphenyl)-7-dodecylpyren-1-yl]phenyl]carbazole

C64H56N2 — CID 139380326

About 9-[4-[3-(4-carbazol-9-ylphenyl)-7-dodecylpyren-1-yl]phenyl]carbazole

9-[4-[3-(4-carbazol-9-ylphenyl)-7-dodecylpyren-1-yl]phenyl]carbazole (PubChem CID 139380326) has the molecular formula C64H56N2 and a molecular weight of 853.17 g/mol. Its IUPAC name is 9-[4-[3-(4-carbazol-9-ylphenyl)-7-dodecylpyren-1-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[3-(4-carbazol-9-ylphenyl)-7-dodecylpyren-1-yl]phenyl]carbazole
• PubChem CID: 139380326
• Molecular Formula: C64H56N2
• Molecular Weight: 853.17 g/mol
• Exact Mass: 852.44
• IUPAC Name: 9-[4-[3-(4-carbazol-9-ylphenyl)-7-dodecylpyren-1-yl]phenyl]carbazole
• SMILES: CCCCCCCCCCCCc1cc2ccc3c(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c4ccc(c1)c2c34
• InChI: InChI=1S/C64H56N2/c1-2-3-4-5-6-7-8-9-10-11-20-44-41-47-33-39-55-57(45-29-35-49(36-30-45)65-59-25-16-12-21-51(59)52-22-13-17-26-60(52)65)43-58(56-40-34-48(42-44)63(47)64(55)56)46-31-37-50(38-32-46)66-61-27-18-14-23-53(61)54-24-15-19-28-62(54)66/h12-19,21-43H,2-11,20H2,1H3
• InChIKey: NGQHBBLGLZTJNK-UHFFFAOYSA-N
• XLogP: 18.58
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 15
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	853.17
LogP ≤ 5	18.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-(4-carbazol-9-ylphenyl)-7-dodecylpyren-1-yl]phenyl]carbazole?

The IUPAC name of 9-[4-[3-(4-carbazol-9-ylphenyl)-7-dodecylpyren-1-yl]phenyl]carbazole (CID 139380326) is 9-[4-[3-(4-carbazol-9-ylphenyl)-7-dodecylpyren-1-yl]phenyl]carbazole.

What is the SMILES notation for 9-[4-[3-(4-carbazol-9-ylphenyl)-7-dodecylpyren-1-yl]phenyl]carbazole?

The canonical SMILES for 9-[4-[3-(4-carbazol-9-ylphenyl)-7-dodecylpyren-1-yl]phenyl]carbazole is CCCCCCCCCCCCc1cc2ccc3c(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)cc(-c4ccc(-n5c6ccccc6c6ccccc65)cc4)c4ccc(c1)c2c34.

What is the InChIKey of 9-[4-[3-(4-carbazol-9-ylphenyl)-7-dodecylpyren-1-yl]phenyl]carbazole?

The InChIKey is NGQHBBLGLZTJNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H56N2/c1-2-3-4-5-6-7-8-9-10-11-20-44-41-47-33-39-55-57(45-29-35-49(36-30-45)65-59-25-16-12-21-51(59)52-22-13-17-26-60(52)65)43-58(56-40-34-48(42-44)63(47)64(55)56)46-31-37-50(38-32-46)66-61-27-18-14-23-53(61)54-24-15-19-28-62(54)66/h12-19,21-43H,2-11,20H2,1H3.

What are the key properties of 9-[4-[3-(4-carbazol-9-ylphenyl)-7-dodecylpyren-1-yl]phenyl]carbazole?

9-[4-[3-(4-carbazol-9-ylphenyl)-7-dodecylpyren-1-yl]phenyl]carbazole has a molecular weight of 853.17 g/mol, XLogP of 18.58, 15 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[3-(4-carbazol-9-ylphenyl)-7-dodecylpyren-1-yl]phenyl]carbazole is sourced from PubChem (CID 139380326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).