3-[10-(4,5-diphenylanthracen-9-yl)-8-(9-phenylcarbazol-3-yl)anthracen-1-yl]-9-phenylcarbazole

C76H48N2 — CID 155333594

About 3-[10-(4,5-diphenylanthracen-9-yl)-8-(9-phenylcarbazol-3-yl)anthracen-1-yl]-9-phenylcarbazole

3-[10-(4,5-diphenylanthracen-9-yl)-8-(9-phenylcarbazol-3-yl)anthracen-1-yl]-9-phenylcarbazole (PubChem CID 155333594) has the molecular formula C76H48N2 and a molecular weight of 989.23 g/mol. Its IUPAC name is 3-[10-(4,5-diphenylanthracen-9-yl)-8-(9-phenylcarbazol-3-yl)anthracen-1-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[10-(4,5-diphenylanthracen-9-yl)-8-(9-phenylcarbazol-3-yl)anthracen-1-yl]-9-phenylcarbazole
• PubChem CID: 155333594
• Molecular Formula: C76H48N2
• Molecular Weight: 989.23 g/mol
• Exact Mass: 988.38
• IUPAC Name: 3-[10-(4,5-diphenylanthracen-9-yl)-8-(9-phenylcarbazol-3-yl)anthracen-1-yl]-9-phenylcarbazole
• SMILES: c1ccc(-c2cccc3c(-c4c5cccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c5cc5c(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cccc45)c4cccc(-c5ccccc5)c4cc23)cc1
• InChI: InChI=1S/C76H48N2/c1-5-21-49(22-6-1)55-31-17-35-61-65(55)47-66-56(50-23-7-2-8-24-50)32-18-36-62(66)75(61)76-63-37-19-33-57(51-41-43-73-69(45-51)59-29-13-15-39-71(59)77(73)53-25-9-3-10-26-53)67(63)48-68-58(34-20-38-64(68)76)52-42-44-74-70(46-52)60-30-14-16-40-72(60)78(74)54-27-11-4-12-28-54/h1-48H
• InChIKey: LFCXHDMQYWTNFN-UHFFFAOYSA-N
• XLogP: 20.83
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.23
LogP ≤ 5	20.83
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 3-[10-(4,5-diphenylanthracen-9-yl)-8-(9-phenylcarbazol-3-yl)anthracen-1-yl]-9-phenylcarbazole?

The IUPAC name of 3-[10-(4,5-diphenylanthracen-9-yl)-8-(9-phenylcarbazol-3-yl)anthracen-1-yl]-9-phenylcarbazole (CID 155333594) is 3-[10-(4,5-diphenylanthracen-9-yl)-8-(9-phenylcarbazol-3-yl)anthracen-1-yl]-9-phenylcarbazole.

What is the SMILES notation for 3-[10-(4,5-diphenylanthracen-9-yl)-8-(9-phenylcarbazol-3-yl)anthracen-1-yl]-9-phenylcarbazole?

The canonical SMILES for 3-[10-(4,5-diphenylanthracen-9-yl)-8-(9-phenylcarbazol-3-yl)anthracen-1-yl]-9-phenylcarbazole is c1ccc(-c2cccc3c(-c4c5cccc(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)c5cc5c(-c6ccc7c(c6)c6ccccc6n7-c6ccccc6)cccc45)c4cccc(-c5ccccc5)c4cc23)cc1.

What is the InChIKey of 3-[10-(4,5-diphenylanthracen-9-yl)-8-(9-phenylcarbazol-3-yl)anthracen-1-yl]-9-phenylcarbazole?

The InChIKey is LFCXHDMQYWTNFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H48N2/c1-5-21-49(22-6-1)55-31-17-35-61-65(55)47-66-56(50-23-7-2-8-24-50)32-18-36-62(66)75(61)76-63-37-19-33-57(51-41-43-73-69(45-51)59-29-13-15-39-71(59)77(73)53-25-9-3-10-26-53)67(63)48-68-58(34-20-38-64(68)76)52-42-44-74-70(46-52)60-30-14-16-40-72(60)78(74)54-27-11-4-12-28-54/h1-48H.

What are the key properties of 3-[10-(4,5-diphenylanthracen-9-yl)-8-(9-phenylcarbazol-3-yl)anthracen-1-yl]-9-phenylcarbazole?

3-[10-(4,5-diphenylanthracen-9-yl)-8-(9-phenylcarbazol-3-yl)anthracen-1-yl]-9-phenylcarbazole has a molecular weight of 989.23 g/mol, XLogP of 20.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[10-(4,5-diphenylanthracen-9-yl)-8-(9-phenylcarbazol-3-yl)anthracen-1-yl]-9-phenylcarbazole is sourced from PubChem (CID 155333594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).