7-tert-butyl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-bis(4-isocyanophenyl)pyrene-1,3-diamine

C64H50N4 — CID 123414347

About 7-tert-butyl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-bis(4-isocyanophenyl)pyrene-1,3-diamine

7-tert-butyl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-bis(4-isocyanophenyl)pyrene-1,3-diamine (PubChem CID 123414347) has the molecular formula C64H50N4 and a molecular weight of 875.13 g/mol. Its IUPAC name is 7-tert-butyl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-bis(4-isocyanophenyl)pyrene-1,3-diamine.

Molecular Properties

• Compound Name: 7-tert-butyl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-bis(4-isocyanophenyl)pyrene-1,3-diamine
• PubChem CID: 123414347
• Molecular Formula: C64H50N4
• Molecular Weight: 875.13 g/mol
• Exact Mass: 874.40
• IUPAC Name: 7-tert-butyl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-bis(4-isocyanophenyl)pyrene-1,3-diamine
• SMILES: [C-]#[N+]c1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2cc(N(c3ccc([N+]#[C-])cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4cc(C(C)(C)C)cc5ccc2c3c54)cc1
• InChI: InChI=1S/C64H50N4/c1-62(2,3)41-34-39-18-30-52-58(67(44-24-20-42(65-8)21-25-44)46-28-32-50-48-14-10-12-16-54(48)63(4,5)56(50)36-46)38-59(53-31-19-40(35-41)60(39)61(52)53)68(45-26-22-43(66-9)23-27-45)47-29-33-51-49-15-11-13-17-55(49)64(6,7)57(51)37-47/h10-38H,1-7H3
• InChIKey: RXYQILISVGAQER-UHFFFAOYSA-N
• XLogP: 18.54
• TPSA: 15.20 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.13
LogP ≤ 5	18.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-bis(4-isocyanophenyl)pyrene-1,3-diamine?

The IUPAC name of 7-tert-butyl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-bis(4-isocyanophenyl)pyrene-1,3-diamine (CID 123414347) is 7-tert-butyl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-bis(4-isocyanophenyl)pyrene-1,3-diamine.

What is the SMILES notation for 7-tert-butyl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-bis(4-isocyanophenyl)pyrene-1,3-diamine?

The canonical SMILES for 7-tert-butyl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-bis(4-isocyanophenyl)pyrene-1,3-diamine is [C-]#[N+]c1ccc(N(c2ccc3c(c2)C(C)(C)c2ccccc2-3)c2cc(N(c3ccc([N+]#[C-])cc3)c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4cc(C(C)(C)C)cc5ccc2c3c54)cc1.

What is the InChIKey of 7-tert-butyl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-bis(4-isocyanophenyl)pyrene-1,3-diamine?

The InChIKey is RXYQILISVGAQER-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H50N4/c1-62(2,3)41-34-39-18-30-52-58(67(44-24-20-42(65-8)21-25-44)46-28-32-50-48-14-10-12-16-54(48)63(4,5)56(50)36-46)38-59(53-31-19-40(35-41)60(39)61(52)53)68(45-26-22-43(66-9)23-27-45)47-29-33-51-49-15-11-13-17-55(49)64(6,7)57(51)37-47/h10-38H,1-7H3.

What are the key properties of 7-tert-butyl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-bis(4-isocyanophenyl)pyrene-1,3-diamine?

7-tert-butyl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-bis(4-isocyanophenyl)pyrene-1,3-diamine has a molecular weight of 875.13 g/mol, XLogP of 18.54, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N,3-N-bis(4-isocyanophenyl)pyrene-1,3-diamine is sourced from PubChem (CID 123414347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).