1-N,1-N,6-N,6-N-tetrakis(3,4-dimethylphenyl)pyrene-1,6-diamine;1-N,6-N,3,8-tetraphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine

C106H92N4 — CID 158240159

About 1-N,1-N,6-N,6-N-tetrakis(3,4-dimethylphenyl)pyrene-1,6-diamine;1-N,6-N,3,8-tetraphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine

1-N,1-N,6-N,6-N-tetrakis(3,4-dimethylphenyl)pyrene-1,6-diamine;1-N,6-N,3,8-tetraphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine (PubChem CID 158240159) has the molecular formula C106H92N4 and a molecular weight of 1421.93 g/mol. Its IUPAC name is 1-N,1-N,6-N,6-N-tetrakis(3,4-dimethylphenyl)pyrene-1,6-diamine;1-N,6-N,3,8-tetraphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,1-N,6-N,6-N-tetrakis(3,4-dimethylphenyl)pyrene-1,6-diamine;1-N,6-N,3,8-tetraphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
• PubChem CID: 158240159
• Molecular Formula: C106H92N4
• Molecular Weight: 1421.93 g/mol
• Exact Mass: 1420.73
• IUPAC Name: 1-N,1-N,6-N,6-N-tetrakis(3,4-dimethylphenyl)pyrene-1,6-diamine;1-N,6-N,3,8-tetraphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine
• SMILES: CC(C)c1ccc(N(c2ccccc2)c2cc(-c3ccccc3)c3ccc4c(N(c5ccccc5)c5ccc(C(C)C)cc5)cc(-c5ccccc5)c5ccc2c3c54)cc1.Cc1ccc(N(c2ccc(C)c(C)c2)c2ccc3ccc4c(N(c5ccc(C)c(C)c5)c5ccc(C)c(C)c5)ccc5ccc2c3c54)cc1C
• InChI: InChI=1S/C58H48N2.C48H44N2/c1-39(2)41-25-29-47(30-26-41)59(45-21-13-7-14-22-45)55-37-53(43-17-9-5-10-18-43)49-34-36-52-56(60(46-23-15-8-16-24-46)48-31-27-42(28-32-48)40(3)4)38-54(44-19-11-6-12-20-44)50-33-35-51(55)57(49)58(50)52;1-29-9-17-39(25-33(29)5)49(40-18-10-30(2)34(6)26-40)45-23-15-37-14-22-44-46(24-16-38-13-21-43(45)47(37)48(38)44)50(41-19-11-31(3)35(7)27-41)42-20-12-32(4)36(8)28-42/h5-40H,1-4H3;9-28H,1-8H3
• InChIKey: GFLFXRQYRSMHRR-UHFFFAOYSA-N
• XLogP: 31.10
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1421.93
LogP ≤ 5	31.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N,6-N,6-N-tetrakis(3,4-dimethylphenyl)pyrene-1,6-diamine;1-N,6-N,3,8-tetraphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine?

The IUPAC name of 1-N,1-N,6-N,6-N-tetrakis(3,4-dimethylphenyl)pyrene-1,6-diamine;1-N,6-N,3,8-tetraphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine (CID 158240159) is 1-N,1-N,6-N,6-N-tetrakis(3,4-dimethylphenyl)pyrene-1,6-diamine;1-N,6-N,3,8-tetraphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine.

What is the SMILES notation for 1-N,1-N,6-N,6-N-tetrakis(3,4-dimethylphenyl)pyrene-1,6-diamine;1-N,6-N,3,8-tetraphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine?

The canonical SMILES for 1-N,1-N,6-N,6-N-tetrakis(3,4-dimethylphenyl)pyrene-1,6-diamine;1-N,6-N,3,8-tetraphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine is CC(C)c1ccc(N(c2ccccc2)c2cc(-c3ccccc3)c3ccc4c(N(c5ccccc5)c5ccc(C(C)C)cc5)cc(-c5ccccc5)c5ccc2c3c54)cc1.Cc1ccc(N(c2ccc(C)c(C)c2)c2ccc3ccc4c(N(c5ccc(C)c(C)c5)c5ccc(C)c(C)c5)ccc5ccc2c3c54)cc1C.

What is the InChIKey of 1-N,1-N,6-N,6-N-tetrakis(3,4-dimethylphenyl)pyrene-1,6-diamine;1-N,6-N,3,8-tetraphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine?

The InChIKey is GFLFXRQYRSMHRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H48N2.C48H44N2/c1-39(2)41-25-29-47(30-26-41)59(45-21-13-7-14-22-45)55-37-53(43-17-9-5-10-18-43)49-34-36-52-56(60(46-23-15-8-16-24-46)48-31-27-42(28-32-48)40(3)4)38-54(44-19-11-6-12-20-44)50-33-35-51(55)57(49)58(50)52;1-29-9-17-39(25-33(29)5)49(40-18-10-30(2)34(6)26-40)45-23-15-37-14-22-44-46(24-16-38-13-21-43(45)47(37)48(38)44)50(41-19-11-31(3)35(7)27-41)42-20-12-32(4)36(8)28-42/h5-40H,1-4H3;9-28H,1-8H3.

What are the key properties of 1-N,1-N,6-N,6-N-tetrakis(3,4-dimethylphenyl)pyrene-1,6-diamine;1-N,6-N,3,8-tetraphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine?

1-N,1-N,6-N,6-N-tetrakis(3,4-dimethylphenyl)pyrene-1,6-diamine;1-N,6-N,3,8-tetraphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine has a molecular weight of 1421.93 g/mol, XLogP of 31.10, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,1-N,6-N,6-N-tetrakis(3,4-dimethylphenyl)pyrene-1,6-diamine;1-N,6-N,3,8-tetraphenyl-1-N,6-N-bis(4-propan-2-ylphenyl)pyrene-1,6-diamine is sourced from PubChem (CID 158240159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).