1-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-N,6-N,6-N-triphenylpyrene-1,6-diamine

C41H32N2 — CID 138548454

About 1-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-N,6-N,6-N-triphenylpyrene-1,6-diamine

1-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-N,6-N,6-N-triphenylpyrene-1,6-diamine (PubChem CID 138548454) has the molecular formula C41H32N2 and a molecular weight of 552.72 g/mol. Its IUPAC name is 1-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-N,6-N,6-N-triphenylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
• PubChem CID: 138548454
• Molecular Formula: C41H32N2
• Molecular Weight: 552.72 g/mol
• Exact Mass: 552.26
• IUPAC Name: 1-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-N,6-N,6-N-triphenylpyrene-1,6-diamine
• SMILES: C=C(/C=C\C=C/C)N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4ccccc4)ccc4ccc1c2c43
• InChI: InChI=1S/C41H32N2/c1-3-4-8-15-30(2)42(33-16-9-5-10-17-33)38-28-24-31-23-27-37-39(29-25-32-22-26-36(38)40(31)41(32)37)43(34-18-11-6-12-19-34)35-20-13-7-14-21-35/h3-29H,2H2,1H3/b4-3-,15-8-
• InChIKey: UIKTXDHZSHNRGQ-NHIILQCBSA-N
• XLogP: 11.84
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.72
LogP ≤ 5	11.84
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': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-N,6-N,6-N-triphenylpyrene-1,6-diamine?

The IUPAC name of 1-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-N,6-N,6-N-triphenylpyrene-1,6-diamine (CID 138548454) is 1-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-N,6-N,6-N-triphenylpyrene-1,6-diamine.

What is the SMILES notation for 1-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-N,6-N,6-N-triphenylpyrene-1,6-diamine?

The canonical SMILES for 1-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-N,6-N,6-N-triphenylpyrene-1,6-diamine is C=C(/C=C\C=C/C)N(c1ccccc1)c1ccc2ccc3c(N(c4ccccc4)c4ccccc4)ccc4ccc1c2c43.

What is the InChIKey of 1-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-N,6-N,6-N-triphenylpyrene-1,6-diamine?

The InChIKey is UIKTXDHZSHNRGQ-NHIILQCBSA-N. The full InChI is InChI=1S/C41H32N2/c1-3-4-8-15-30(2)42(33-16-9-5-10-17-33)38-28-24-31-23-27-37-39(29-25-32-22-26-36(38)40(31)41(32)37)43(34-18-11-6-12-19-34)35-20-13-7-14-21-35/h3-29H,2H2,1H3/b4-3-,15-8-.

What are the key properties of 1-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-N,6-N,6-N-triphenylpyrene-1,6-diamine?

1-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-N,6-N,6-N-triphenylpyrene-1,6-diamine has a molecular weight of 552.72 g/mol, XLogP of 11.84, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-[(3Z,5Z)-hepta-1,3,5-trien-2-yl]-1-N,6-N,6-N-triphenylpyrene-1,6-diamine is sourced from PubChem (CID 138548454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).