1-[8-(9H-carbazol-1-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-6-ylanthracen-1-yl]-9-methylcarbazole

C68H42N2 — CID 176643891

About 1-[8-(9H-carbazol-1-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-6-ylanthracen-1-yl]-9-methylcarbazole

1-[8-(9H-carbazol-1-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-6-ylanthracen-1-yl]-9-methylcarbazole (PubChem CID 176643891) has the molecular formula C68H42N2 and a molecular weight of 887.10 g/mol. Its IUPAC name is 1-[8-(9H-carbazol-1-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-6-ylanthracen-1-yl]-9-methylcarbazole.

Molecular Properties

• Compound Name: 1-[8-(9H-carbazol-1-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-6-ylanthracen-1-yl]-9-methylcarbazole
• PubChem CID: 176643891
• Molecular Formula: C68H42N2
• Molecular Weight: 887.10 g/mol
• Exact Mass: 886.33
• IUPAC Name: 1-[8-(9H-carbazol-1-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-6-ylanthracen-1-yl]-9-methylcarbazole
• SMILES: Cn1c2ccccc2c2cccc(-c3cccc4c(-c5cc6ccccc6c6c5C5(c7ccccc7-c7ccccc75)c5ccccc5-6)c5cccc(-c6cccc7c6[nH]c6ccccc67)c5cc34)c21
• InChI: InChI=1S/C68H42N2/c1-70-62-37-13-8-23-47(62)53-32-17-31-52(67(53)70)43-26-15-28-49-56(43)39-55-42(50-29-16-30-51-46-22-7-12-36-61(46)69-66(50)51)25-14-27-48(55)63(49)57-38-40-18-2-3-19-41(40)64-54-24-6-11-35-60(54)68(65(57)64)58-33-9-4-20-44(58)45-21-5-10-34-59(45)68/h2-39,69H,1H3
• InChIKey: JPBSZGNHQBMSMO-UHFFFAOYSA-N
• XLogP: 17.77
• TPSA: 20.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	887.10
LogP ≤ 5	17.77
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-spiro[benzo[c]fluorene-7,9'-fluorene]-6-ylanthracen-1-yl]-9-methylcarbazole?

The IUPAC name of 1-[8-(9H-carbazol-1-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-6-ylanthracen-1-yl]-9-methylcarbazole (CID 176643891) is 1-[8-(9H-carbazol-1-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-6-ylanthracen-1-yl]-9-methylcarbazole.

What is the SMILES notation for 1-[8-(9H-carbazol-1-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-6-ylanthracen-1-yl]-9-methylcarbazole?

The canonical SMILES for 1-[8-(9H-carbazol-1-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-6-ylanthracen-1-yl]-9-methylcarbazole is Cn1c2ccccc2c2cccc(-c3cccc4c(-c5cc6ccccc6c6c5C5(c7ccccc7-c7ccccc75)c5ccccc5-6)c5cccc(-c6cccc7c6[nH]c6ccccc67)c5cc34)c21.

What is the InChIKey of 1-[8-(9H-carbazol-1-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-6-ylanthracen-1-yl]-9-methylcarbazole?

The InChIKey is JPBSZGNHQBMSMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H42N2/c1-70-62-37-13-8-23-47(62)53-32-17-31-52(67(53)70)43-26-15-28-49-56(43)39-55-42(50-29-16-30-51-46-22-7-12-36-61(46)69-66(50)51)25-14-27-48(55)63(49)57-38-40-18-2-3-19-41(40)64-54-24-6-11-35-60(54)68(65(57)64)58-33-9-4-20-44(58)45-21-5-10-34-59(45)68/h2-39,69H,1H3.

What are the key properties of 1-[8-(9H-carbazol-1-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-6-ylanthracen-1-yl]-9-methylcarbazole?

1-[8-(9H-carbazol-1-yl)-10-spiro[benzo[c]fluorene-7,9'-fluorene]-6-ylanthracen-1-yl]-9-methylcarbazole has a molecular weight of 887.10 g/mol, XLogP of 17.77, 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-spiro[benzo[c]fluorene-7,9'-fluorene]-6-ylanthracen-1-yl]-9-methylcarbazole is sourced from PubChem (CID 176643891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).