9-[4-[3-(9,9-dimethylfluoren-2-yl)-6-(9-ethyl-9-methylfluoren-2-yl)benzo[b]triphenylen-10-yl]phenyl]carbazole

C71H51N — CID 163667460

About 9-[4-[3-(9,9-dimethylfluoren-2-yl)-6-(9-ethyl-9-methylfluoren-2-yl)benzo[b]triphenylen-10-yl]phenyl]carbazole

9-[4-[3-(9,9-dimethylfluoren-2-yl)-6-(9-ethyl-9-methylfluoren-2-yl)benzo[b]triphenylen-10-yl]phenyl]carbazole (PubChem CID 163667460) has the molecular formula C71H51N and a molecular weight of 918.20 g/mol. Its IUPAC name is 9-[4-[3-(9,9-dimethylfluoren-2-yl)-6-(9-ethyl-9-methylfluoren-2-yl)benzo[b]triphenylen-10-yl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[4-[3-(9,9-dimethylfluoren-2-yl)-6-(9-ethyl-9-methylfluoren-2-yl)benzo[b]triphenylen-10-yl]phenyl]carbazole
• PubChem CID: 163667460
• Molecular Formula: C71H51N
• Molecular Weight: 918.20 g/mol
• Exact Mass: 917.40
• IUPAC Name: 9-[4-[3-(9,9-dimethylfluoren-2-yl)-6-(9-ethyl-9-methylfluoren-2-yl)benzo[b]triphenylen-10-yl]phenyl]carbazole
• SMILES: CCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc3c3cc5cccc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)c5cc43)cc21
• InChI: InChI=1S/C71H51N/c1-5-71(4)65-22-11-7-17-54(65)56-36-30-47(41-67(56)71)45-28-34-52-61(38-45)60-37-44(46-29-35-55-53-16-6-10-21-64(53)70(2,3)66(55)40-46)27-33-51(60)62-39-48-15-14-20-50(59(48)42-63(52)62)43-25-31-49(32-26-43)72-68-23-12-8-18-57(68)58-19-9-13-24-69(58)72/h6-42H,5H2,1-4H3
• InChIKey: IZSIUSQZEODBKD-UHFFFAOYSA-N
• XLogP: 19.40
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.20
LogP ≤ 5	19.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-[4-[3-(9,9-dimethylfluoren-2-yl)-6-(9-ethyl-9-methylfluoren-2-yl)benzo[b]triphenylen-10-yl]phenyl]carbazole?

The IUPAC name of 9-[4-[3-(9,9-dimethylfluoren-2-yl)-6-(9-ethyl-9-methylfluoren-2-yl)benzo[b]triphenylen-10-yl]phenyl]carbazole (CID 163667460) is 9-[4-[3-(9,9-dimethylfluoren-2-yl)-6-(9-ethyl-9-methylfluoren-2-yl)benzo[b]triphenylen-10-yl]phenyl]carbazole.

What is the SMILES notation for 9-[4-[3-(9,9-dimethylfluoren-2-yl)-6-(9-ethyl-9-methylfluoren-2-yl)benzo[b]triphenylen-10-yl]phenyl]carbazole?

The canonical SMILES for 9-[4-[3-(9,9-dimethylfluoren-2-yl)-6-(9-ethyl-9-methylfluoren-2-yl)benzo[b]triphenylen-10-yl]phenyl]carbazole is CCC1(C)c2ccccc2-c2ccc(-c3ccc4c(c3)c3cc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc3c3cc5cccc(-c6ccc(-n7c8ccccc8c8ccccc87)cc6)c5cc43)cc21.

What is the InChIKey of 9-[4-[3-(9,9-dimethylfluoren-2-yl)-6-(9-ethyl-9-methylfluoren-2-yl)benzo[b]triphenylen-10-yl]phenyl]carbazole?

The InChIKey is IZSIUSQZEODBKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H51N/c1-5-71(4)65-22-11-7-17-54(65)56-36-30-47(41-67(56)71)45-28-34-52-61(38-45)60-37-44(46-29-35-55-53-16-6-10-21-64(53)70(2,3)66(55)40-46)27-33-51(60)62-39-48-15-14-20-50(59(48)42-63(52)62)43-25-31-49(32-26-43)72-68-23-12-8-18-57(68)58-19-9-13-24-69(58)72/h6-42H,5H2,1-4H3.

What are the key properties of 9-[4-[3-(9,9-dimethylfluoren-2-yl)-6-(9-ethyl-9-methylfluoren-2-yl)benzo[b]triphenylen-10-yl]phenyl]carbazole?

9-[4-[3-(9,9-dimethylfluoren-2-yl)-6-(9-ethyl-9-methylfluoren-2-yl)benzo[b]triphenylen-10-yl]phenyl]carbazole has a molecular weight of 918.20 g/mol, XLogP of 19.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[4-[3-(9,9-dimethylfluoren-2-yl)-6-(9-ethyl-9-methylfluoren-2-yl)benzo[b]triphenylen-10-yl]phenyl]carbazole is sourced from PubChem (CID 163667460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).