1-N,6-N-bis(3-methylphenyl)-6-N-[3-[[2-(2-methylphenyl)phenyl]-phenylmethyl]phenyl]-1-N-[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine

C81H60N2 — CID 88958678

About 1-N,6-N-bis(3-methylphenyl)-6-N-[3-[[2-(2-methylphenyl)phenyl]-phenylmethyl]phenyl]-1-N-[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine

1-N,6-N-bis(3-methylphenyl)-6-N-[3-[[2-(2-methylphenyl)phenyl]-phenylmethyl]phenyl]-1-N-[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine (PubChem CID 88958678) has the molecular formula C81H60N2 and a molecular weight of 1061.38 g/mol. Its IUPAC name is 1-N,6-N-bis(3-methylphenyl)-6-N-[3-[[2-(2-methylphenyl)phenyl]-phenylmethyl]phenyl]-1-N-[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-bis(3-methylphenyl)-6-N-[3-[[2-(2-methylphenyl)phenyl]-phenylmethyl]phenyl]-1-N-[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
• PubChem CID: 88958678
• Molecular Formula: C81H60N2
• Molecular Weight: 1061.38 g/mol
• Exact Mass: 1060.48
• IUPAC Name: 1-N,6-N-bis(3-methylphenyl)-6-N-[3-[[2-(2-methylphenyl)phenyl]-phenylmethyl]phenyl]-1-N-[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine
• SMILES: Cc1cccc(N(c2cccc(C(c3ccccc3)c3ccccc3-c3ccccc3C)c2)c2ccc3ccc4c(N(c5cccc(C)c5)c5cccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)c5)ccc5ccc2c3c54)c1
• InChI: InChI=1S/C81H60N2/c1-54-22-18-31-63(50-54)82(65-33-20-27-60(52-65)78(57-25-6-4-7-26-57)71-39-13-12-36-68(71)67-35-11-10-24-56(67)3)76-48-44-58-43-47-73-77(49-45-59-42-46-72(76)79(58)80(59)73)83(64-32-19-23-55(2)51-64)66-34-21-30-62(53-66)81(61-28-8-5-9-29-61)74-40-16-14-37-69(74)70-38-15-17-41-75(70)81/h4-53,78H,1-3H3
• InChIKey: JSEQXTXPXWWGNI-UHFFFAOYSA-N
• XLogP: 21.66
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1061.38
LogP ≤ 5	21.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-bis(3-methylphenyl)-6-N-[3-[[2-(2-methylphenyl)phenyl]-phenylmethyl]phenyl]-1-N-[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine?

The IUPAC name of 1-N,6-N-bis(3-methylphenyl)-6-N-[3-[[2-(2-methylphenyl)phenyl]-phenylmethyl]phenyl]-1-N-[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine (CID 88958678) is 1-N,6-N-bis(3-methylphenyl)-6-N-[3-[[2-(2-methylphenyl)phenyl]-phenylmethyl]phenyl]-1-N-[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-bis(3-methylphenyl)-6-N-[3-[[2-(2-methylphenyl)phenyl]-phenylmethyl]phenyl]-1-N-[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-bis(3-methylphenyl)-6-N-[3-[[2-(2-methylphenyl)phenyl]-phenylmethyl]phenyl]-1-N-[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine is Cc1cccc(N(c2cccc(C(c3ccccc3)c3ccccc3-c3ccccc3C)c2)c2ccc3ccc4c(N(c5cccc(C)c5)c5cccc(C6(c7ccccc7)c7ccccc7-c7ccccc76)c5)ccc5ccc2c3c54)c1.

What is the InChIKey of 1-N,6-N-bis(3-methylphenyl)-6-N-[3-[[2-(2-methylphenyl)phenyl]-phenylmethyl]phenyl]-1-N-[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine?

The InChIKey is JSEQXTXPXWWGNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H60N2/c1-54-22-18-31-63(50-54)82(65-33-20-27-60(52-65)78(57-25-6-4-7-26-57)71-39-13-12-36-68(71)67-35-11-10-24-56(67)3)76-48-44-58-43-47-73-77(49-45-59-42-46-72(76)79(58)80(59)73)83(64-32-19-23-55(2)51-64)66-34-21-30-62(53-66)81(61-28-8-5-9-29-61)74-40-16-14-37-69(74)70-38-15-17-41-75(70)81/h4-53,78H,1-3H3.

What are the key properties of 1-N,6-N-bis(3-methylphenyl)-6-N-[3-[[2-(2-methylphenyl)phenyl]-phenylmethyl]phenyl]-1-N-[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine?

1-N,6-N-bis(3-methylphenyl)-6-N-[3-[[2-(2-methylphenyl)phenyl]-phenylmethyl]phenyl]-1-N-[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine has a molecular weight of 1061.38 g/mol, XLogP of 21.66, 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(3-methylphenyl)-6-N-[3-[[2-(2-methylphenyl)phenyl]-phenylmethyl]phenyl]-1-N-[3-(9-phenylfluoren-9-yl)phenyl]pyrene-1,6-diamine is sourced from PubChem (CID 88958678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).