7-tert-butyl-1-N,3-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine

C78H72N2 — CID 129062943

About 7-tert-butyl-1-N,3-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine

7-tert-butyl-1-N,3-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine (PubChem CID 129062943) has the molecular formula C78H72N2 and a molecular weight of 1037.45 g/mol. Its IUPAC name is 7-tert-butyl-1-N,3-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine.

Molecular Properties

• Compound Name: 7-tert-butyl-1-N,3-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine
• PubChem CID: 129062943
• Molecular Formula: C78H72N2
• Molecular Weight: 1037.45 g/mol
• Exact Mass: 1036.57
• IUPAC Name: 7-tert-butyl-1-N,3-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine
• SMILES: Cc1ccc(-c2ccccc2)cc1N(c1cc(-c2ccccc2)ccc1C(C)(C)C)c1cc(N(c2cc(-c3ccccc3)ccc2C)c2cc(-c3ccccc3)ccc2C(C)(C)C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43
• InChI: InChI=1S/C78H72N2/c1-51-32-34-57(53-24-16-12-17-25-53)46-68(51)79(72-48-59(55-28-20-14-21-29-55)38-42-66(72)77(6,7)8)70-50-71(65-41-37-62-45-63(76(3,4)5)44-61-36-40-64(70)75(65)74(61)62)80(69-47-58(35-33-52(69)2)54-26-18-13-19-27-54)73-49-60(56-30-22-15-23-31-56)39-43-67(73)78(9,10)11/h12-50H,1-11H3
• InChIKey: RQSVWTCHKMKKGW-UHFFFAOYSA-N
• XLogP: 22.70
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1037.45
LogP ≤ 5	22.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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(2-tert-butyl-5-phenylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine?

The IUPAC name of 7-tert-butyl-1-N,3-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine (CID 129062943) is 7-tert-butyl-1-N,3-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine.

What is the SMILES notation for 7-tert-butyl-1-N,3-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine?

The canonical SMILES for 7-tert-butyl-1-N,3-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine is Cc1ccc(-c2ccccc2)cc1N(c1cc(-c2ccccc2)ccc1C(C)(C)C)c1cc(N(c2cc(-c3ccccc3)ccc2C)c2cc(-c3ccccc3)ccc2C(C)(C)C)c2ccc3cc(C(C)(C)C)cc4ccc1c2c43.

What is the InChIKey of 7-tert-butyl-1-N,3-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine?

The InChIKey is RQSVWTCHKMKKGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H72N2/c1-51-32-34-57(53-24-16-12-17-25-53)46-68(51)79(72-48-59(55-28-20-14-21-29-55)38-42-66(72)77(6,7)8)70-50-71(65-41-37-62-45-63(76(3,4)5)44-61-36-40-64(70)75(65)74(61)62)80(69-47-58(35-33-52(69)2)54-26-18-13-19-27-54)73-49-60(56-30-22-15-23-31-56)39-43-67(73)78(9,10)11/h12-50H,1-11H3.

What are the key properties of 7-tert-butyl-1-N,3-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine?

7-tert-butyl-1-N,3-N-bis(2-tert-butyl-5-phenylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine has a molecular weight of 1037.45 g/mol, XLogP of 22.70, 10 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(2-tert-butyl-5-phenylphenyl)-1-N,3-N-bis(2-methyl-5-phenylphenyl)pyrene-1,3-diamine is sourced from PubChem (CID 129062943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).