1-N,6-N-bis(2-methyl-5-phenylphenyl)-1-N,6-N-bis(2-methyl-5-trimethylsilylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

C68H72N2Si2 — CID 140793544

About 1-N,6-N-bis(2-methyl-5-phenylphenyl)-1-N,6-N-bis(2-methyl-5-trimethylsilylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine

1-N,6-N-bis(2-methyl-5-phenylphenyl)-1-N,6-N-bis(2-methyl-5-trimethylsilylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (PubChem CID 140793544) has the molecular formula C68H72N2Si2 and a molecular weight of 973.51 g/mol. Its IUPAC name is 1-N,6-N-bis(2-methyl-5-phenylphenyl)-1-N,6-N-bis(2-methyl-5-trimethylsilylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(2-methyl-5-phenylphenyl)-1-N,6-N-bis(2-methyl-5-trimethylsilylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• PubChem CID: 140793544
• Molecular Formula: C68H72N2Si2
• Molecular Weight: 973.51 g/mol
• Exact Mass: 972.52
• IUPAC Name: 1-N,6-N-bis(2-methyl-5-phenylphenyl)-1-N,6-N-bis(2-methyl-5-trimethylsilylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine
• SMILES: Cc1ccc(-c2ccccc2)cc1N(c1cc([Si](C)(C)C)ccc1C)c1cc(C(C)C)c2ccc3c(N(c4cc(-c5ccccc5)ccc4C)c4cc([Si](C)(C)C)ccc4C)cc(C(C)C)c4ccc1c2c43
• InChI: InChI=1S/C68H72N2Si2/c1-43(2)59-41-65(69(63-39-53(71(9,10)11)31-27-47(63)7)61-37-51(29-25-45(61)5)49-21-17-15-18-22-49)57-36-34-56-60(44(3)4)42-66(58-35-33-55(59)67(57)68(56)58)70(64-40-54(72(12,13)14)32-28-48(64)8)62-38-52(30-26-46(62)6)50-23-19-16-20-24-50/h15-44H,1-14H3
• InChIKey: GXSHFJSZQVMEME-UHFFFAOYSA-N
• XLogP: 19.43
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.51
LogP ≤ 5	19.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(2-methyl-5-phenylphenyl)-1-N,6-N-bis(2-methyl-5-trimethylsilylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(2-methyl-5-phenylphenyl)-1-N,6-N-bis(2-methyl-5-trimethylsilylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine (CID 140793544) is 1-N,6-N-bis(2-methyl-5-phenylphenyl)-1-N,6-N-bis(2-methyl-5-trimethylsilylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(2-methyl-5-phenylphenyl)-1-N,6-N-bis(2-methyl-5-trimethylsilylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(2-methyl-5-phenylphenyl)-1-N,6-N-bis(2-methyl-5-trimethylsilylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is Cc1ccc(-c2ccccc2)cc1N(c1cc([Si](C)(C)C)ccc1C)c1cc(C(C)C)c2ccc3c(N(c4cc(-c5ccccc5)ccc4C)c4cc([Si](C)(C)C)ccc4C)cc(C(C)C)c4ccc1c2c43.

What is the InChIKey of 1-N,6-N-bis(2-methyl-5-phenylphenyl)-1-N,6-N-bis(2-methyl-5-trimethylsilylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

The InChIKey is GXSHFJSZQVMEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H72N2Si2/c1-43(2)59-41-65(69(63-39-53(71(9,10)11)31-27-47(63)7)61-37-51(29-25-45(61)5)49-21-17-15-18-22-49)57-36-34-56-60(44(3)4)42-66(58-35-33-55(59)67(57)68(56)58)70(64-40-54(72(12,13)14)32-28-48(64)8)62-38-52(30-26-46(62)6)50-23-19-16-20-24-50/h15-44H,1-14H3.

What are the key properties of 1-N,6-N-bis(2-methyl-5-phenylphenyl)-1-N,6-N-bis(2-methyl-5-trimethylsilylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine?

1-N,6-N-bis(2-methyl-5-phenylphenyl)-1-N,6-N-bis(2-methyl-5-trimethylsilylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine has a molecular weight of 973.51 g/mol, XLogP of 19.43, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis(2-methyl-5-phenylphenyl)-1-N,6-N-bis(2-methyl-5-trimethylsilylphenyl)-3,8-di(propan-2-yl)pyrene-1,6-diamine is sourced from PubChem (CID 140793544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).