2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-5'-methylspiro[1,2,7,8-tetrahydrofluorene-9,9'-4bH-fluorene]-3'-yl]-9-phenylcarbazole

C59H44N4 — CID 155475757

About 2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-5'-methylspiro[1,2,7,8-tetrahydrofluorene-9,9'-4bH-fluorene]-3'-yl]-9-phenylcarbazole

2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-5'-methylspiro[1,2,7,8-tetrahydrofluorene-9,9'-4bH-fluorene]-3'-yl]-9-phenylcarbazole (PubChem CID 155475757) has the molecular formula C59H44N4 and a molecular weight of 809.03 g/mol. Its IUPAC name is 2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-5'-methylspiro[1,2,7,8-tetrahydrofluorene-9,9'-4bH-fluorene]-3'-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-5'-methylspiro[1,2,7,8-tetrahydrofluorene-9,9'-4bH-fluorene]-3'-yl]-9-phenylcarbazole
• PubChem CID: 155475757
• Molecular Formula: C59H44N4
• Molecular Weight: 809.03 g/mol
• Exact Mass: 808.36
• IUPAC Name: 2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-5'-methylspiro[1,2,7,8-tetrahydrofluorene-9,9'-4bH-fluorene]-3'-yl]-9-phenylcarbazole
• SMILES: CC1(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)C=CC=C2C1c1cc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)ccc1C21C2=C(C=CCC2)C2=C1CCC=C2
• InChI: InChI=1S/C59H44N4/c1-58(57-61-55(38-18-5-2-6-19-38)60-56(62-57)39-20-7-3-8-21-39)35-17-29-51-54(58)47-36-40(32-34-50(47)59(51)48-27-14-11-24-43(48)44-25-12-15-28-49(44)59)41-31-33-46-45-26-13-16-30-52(45)63(53(46)37-41)42-22-9-4-10-23-42/h2-13,16-26,29-37,54H,14-15,27-28H2,1H3
• InChIKey: PQMBYGHDVHXMOL-UHFFFAOYSA-N
• XLogP: 14.07
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.03
LogP ≤ 5	14.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-5'-methylspiro[1,2,7,8-tetrahydrofluorene-9,9'-4bH-fluorene]-3'-yl]-9-phenylcarbazole?

The IUPAC name of 2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-5'-methylspiro[1,2,7,8-tetrahydrofluorene-9,9'-4bH-fluorene]-3'-yl]-9-phenylcarbazole (CID 155475757) is 2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-5'-methylspiro[1,2,7,8-tetrahydrofluorene-9,9'-4bH-fluorene]-3'-yl]-9-phenylcarbazole.

What is the SMILES notation for 2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-5'-methylspiro[1,2,7,8-tetrahydrofluorene-9,9'-4bH-fluorene]-3'-yl]-9-phenylcarbazole?

The canonical SMILES for 2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-5'-methylspiro[1,2,7,8-tetrahydrofluorene-9,9'-4bH-fluorene]-3'-yl]-9-phenylcarbazole is CC1(c2nc(-c3ccccc3)nc(-c3ccccc3)n2)C=CC=C2C1c1cc(-c3ccc4c5ccccc5n(-c5ccccc5)c4c3)ccc1C21C2=C(C=CCC2)C2=C1CCC=C2.

What is the InChIKey of 2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-5'-methylspiro[1,2,7,8-tetrahydrofluorene-9,9'-4bH-fluorene]-3'-yl]-9-phenylcarbazole?

The InChIKey is PQMBYGHDVHXMOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H44N4/c1-58(57-61-55(38-18-5-2-6-19-38)60-56(62-57)39-20-7-3-8-21-39)35-17-29-51-54(58)47-36-40(32-34-50(47)59(51)48-27-14-11-24-43(48)44-25-12-15-28-49(44)59)41-31-33-46-45-26-13-16-30-52(45)63(53(46)37-41)42-22-9-4-10-23-42/h2-13,16-26,29-37,54H,14-15,27-28H2,1H3.

What are the key properties of 2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-5'-methylspiro[1,2,7,8-tetrahydrofluorene-9,9'-4bH-fluorene]-3'-yl]-9-phenylcarbazole?

2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-5'-methylspiro[1,2,7,8-tetrahydrofluorene-9,9'-4bH-fluorene]-3'-yl]-9-phenylcarbazole has a molecular weight of 809.03 g/mol, XLogP of 14.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)-5'-methylspiro[1,2,7,8-tetrahydrofluorene-9,9'-4bH-fluorene]-3'-yl]-9-phenylcarbazole is sourced from PubChem (CID 155475757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).