3-[4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-dimethylfluoren-3-yl)-1,3,5-triazin-2-yl]phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole

C62H43N5 — CID 123166974

About 3-[4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-dimethylfluoren-3-yl)-1,3,5-triazin-2-yl]phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole

3-[4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-dimethylfluoren-3-yl)-1,3,5-triazin-2-yl]phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole (PubChem CID 123166974) has the molecular formula C62H43N5 and a molecular weight of 858.06 g/mol. Its IUPAC name is 3-[4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-dimethylfluoren-3-yl)-1,3,5-triazin-2-yl]phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole.

Molecular Properties

• Compound Name: 3-[4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-dimethylfluoren-3-yl)-1,3,5-triazin-2-yl]phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole
• PubChem CID: 123166974
• Molecular Formula: C62H43N5
• Molecular Weight: 858.06 g/mol
• Exact Mass: 857.35
• IUPAC Name: 3-[4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-dimethylfluoren-3-yl)-1,3,5-triazin-2-yl]phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole
• SMILES: [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc(-c4nc(-c5ccc6c(c5)-c5ccccc5C6(C)C)nc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)n4)cc3)ccc1n2-c1ccc2ccccc2c1
• InChI: InChI=1S/C62H43N5/c1-61(2)53-17-11-9-15-47(53)49-34-42(24-29-54(49)61)59-64-58(65-60(66-59)43-23-28-48-46-14-8-10-16-52(46)62(3,4)55(48)35-43)39-20-18-38(19-21-39)41-25-30-56-50(33-41)51-36-44(63-5)26-31-57(51)67(56)45-27-22-37-12-6-7-13-40(37)32-45/h6-36H,1-4H3
• InChIKey: SDTRYFYEYKNOPM-UHFFFAOYSA-N
• XLogP: 15.95
• TPSA: 47.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	858.06
LogP ≤ 5	15.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-dimethylfluoren-3-yl)-1,3,5-triazin-2-yl]phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole?

The IUPAC name of 3-[4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-dimethylfluoren-3-yl)-1,3,5-triazin-2-yl]phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole (CID 123166974) is 3-[4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-dimethylfluoren-3-yl)-1,3,5-triazin-2-yl]phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole.

What is the SMILES notation for 3-[4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-dimethylfluoren-3-yl)-1,3,5-triazin-2-yl]phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole?

The canonical SMILES for 3-[4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-dimethylfluoren-3-yl)-1,3,5-triazin-2-yl]phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole is [C-]#[N+]c1ccc2c(c1)c1cc(-c3ccc(-c4nc(-c5ccc6c(c5)-c5ccccc5C6(C)C)nc(-c5ccc6c(c5)C(C)(C)c5ccccc5-6)n4)cc3)ccc1n2-c1ccc2ccccc2c1.

What is the InChIKey of 3-[4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-dimethylfluoren-3-yl)-1,3,5-triazin-2-yl]phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole?

The InChIKey is SDTRYFYEYKNOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H43N5/c1-61(2)53-17-11-9-15-47(53)49-34-42(24-29-54(49)61)59-64-58(65-60(66-59)43-23-28-48-46-14-8-10-16-52(46)62(3,4)55(48)35-43)39-20-18-38(19-21-39)41-25-30-56-50(33-41)51-36-44(63-5)26-31-57(51)67(56)45-27-22-37-12-6-7-13-40(37)32-45/h6-36H,1-4H3.

What are the key properties of 3-[4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-dimethylfluoren-3-yl)-1,3,5-triazin-2-yl]phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole?

3-[4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-dimethylfluoren-3-yl)-1,3,5-triazin-2-yl]phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole has a molecular weight of 858.06 g/mol, XLogP of 15.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[4-(9,9-dimethylfluoren-2-yl)-6-(9,9-dimethylfluoren-3-yl)-1,3,5-triazin-2-yl]phenyl]-6-isocyano-9-naphthalen-2-ylcarbazole is sourced from PubChem (CID 123166974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).