1-[8-(9H-carbazol-1-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-1-yl]-9-methylcarbazole

C54H38N2 — CID 176643859

About 1-[8-(9H-carbazol-1-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-1-yl]-9-methylcarbazole

1-[8-(9H-carbazol-1-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-1-yl]-9-methylcarbazole (PubChem CID 176643859) has the molecular formula C54H38N2 and a molecular weight of 714.91 g/mol. Its IUPAC name is 1-[8-(9H-carbazol-1-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-1-yl]-9-methylcarbazole.

Molecular Properties

• Compound Name: 1-[8-(9H-carbazol-1-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-1-yl]-9-methylcarbazole
• PubChem CID: 176643859
• Molecular Formula: C54H38N2
• Molecular Weight: 714.91 g/mol
• Exact Mass: 714.30
• IUPAC Name: 1-[8-(9H-carbazol-1-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-1-yl]-9-methylcarbazole
• SMILES: Cn1c2ccccc2c2cccc(-c3cccc4c(-c5ccc6c(c5)-c5ccccc5C6(C)C)c5cccc(-c6cccc7c6[nH]c6ccccc67)c5cc34)c21
• InChI: InChI=1S/C54H38N2/c1-54(2)47-25-7-4-14-35(47)46-30-32(28-29-48(46)54)51-38-19-10-17-33(40-21-12-22-41-36-15-5-8-26-49(36)55-52(40)41)44(38)31-45-34(18-11-20-39(45)51)42-23-13-24-43-37-16-6-9-27-50(37)56(3)53(42)43/h4-31,55H,1-3H3
• InChIKey: CTLGIERDOQGZTD-UHFFFAOYSA-N
• XLogP: 14.58
• TPSA: 20.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.91
LogP ≤ 5	14.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[8-(9H-carbazol-1-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-1-yl]-9-methylcarbazole?

The IUPAC name of 1-[8-(9H-carbazol-1-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-1-yl]-9-methylcarbazole (CID 176643859) is 1-[8-(9H-carbazol-1-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-1-yl]-9-methylcarbazole.

What is the SMILES notation for 1-[8-(9H-carbazol-1-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-1-yl]-9-methylcarbazole?

The canonical SMILES for 1-[8-(9H-carbazol-1-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-1-yl]-9-methylcarbazole is Cn1c2ccccc2c2cccc(-c3cccc4c(-c5ccc6c(c5)-c5ccccc5C6(C)C)c5cccc(-c6cccc7c6[nH]c6ccccc67)c5cc34)c21.

What is the InChIKey of 1-[8-(9H-carbazol-1-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-1-yl]-9-methylcarbazole?

The InChIKey is CTLGIERDOQGZTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H38N2/c1-54(2)47-25-7-4-14-35(47)46-30-32(28-29-48(46)54)51-38-19-10-17-33(40-21-12-22-41-36-15-5-8-26-49(36)55-52(40)41)44(38)31-45-34(18-11-20-39(45)51)42-23-13-24-43-37-16-6-9-27-50(37)56(3)53(42)43/h4-31,55H,1-3H3.

What are the key properties of 1-[8-(9H-carbazol-1-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-1-yl]-9-methylcarbazole?

1-[8-(9H-carbazol-1-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-1-yl]-9-methylcarbazole has a molecular weight of 714.91 g/mol, XLogP of 14.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-(9H-carbazol-1-yl)-10-(9,9-dimethylfluoren-3-yl)anthracen-1-yl]-9-methylcarbazole is sourced from PubChem (CID 176643859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).