6-N-(4-cyclohexylphenyl)-6-N-(5,6-dihydronaphthalen-2-yl)-1-N-(4-hexan-3-ylphenyl)-1-N-naphthalen-2-yl-3,8-diphenylpyrene-1,6-diamine

C72H64N2 — CID 143856304

About 6-N-(4-cyclohexylphenyl)-6-N-(5,6-dihydronaphthalen-2-yl)-1-N-(4-hexan-3-ylphenyl)-1-N-naphthalen-2-yl-3,8-diphenylpyrene-1,6-diamine

6-N-(4-cyclohexylphenyl)-6-N-(5,6-dihydronaphthalen-2-yl)-1-N-(4-hexan-3-ylphenyl)-1-N-naphthalen-2-yl-3,8-diphenylpyrene-1,6-diamine (PubChem CID 143856304) has the molecular formula C72H64N2 and a molecular weight of 957.32 g/mol. Its IUPAC name is 6-N-(4-cyclohexylphenyl)-6-N-(5,6-dihydronaphthalen-2-yl)-1-N-(4-hexan-3-ylphenyl)-1-N-naphthalen-2-yl-3,8-diphenylpyrene-1,6-diamine.

Molecular Properties

• Compound Name: 6-N-(4-cyclohexylphenyl)-6-N-(5,6-dihydronaphthalen-2-yl)-1-N-(4-hexan-3-ylphenyl)-1-N-naphthalen-2-yl-3,8-diphenylpyrene-1,6-diamine
• PubChem CID: 143856304
• Molecular Formula: C72H64N2
• Molecular Weight: 957.32 g/mol
• Exact Mass: 956.51
• IUPAC Name: 6-N-(4-cyclohexylphenyl)-6-N-(5,6-dihydronaphthalen-2-yl)-1-N-(4-hexan-3-ylphenyl)-1-N-naphthalen-2-yl-3,8-diphenylpyrene-1,6-diamine
• SMILES: CCCC(CC)c1ccc(N(c2ccc3ccccc3c2)c2cc(-c3ccccc3)c3ccc4c(N(c5ccc(C6CCCCC6)cc5)c5ccc6c(c5)C=CCC6)cc(-c5ccccc5)c5ccc2c3c54)cc1
• InChI: InChI=1S/C72H64N2/c1-3-18-49(4-2)53-29-35-59(36-30-53)73(61-39-33-51-21-14-16-27-57(51)45-61)69-47-67(55-23-10-6-11-24-55)63-42-44-66-70(48-68(56-25-12-7-13-26-56)64-41-43-65(69)71(63)72(64)66)74(62-40-34-52-22-15-17-28-58(52)46-62)60-37-31-54(32-38-60)50-19-8-5-9-20-50/h6-7,10-14,16-17,21,23-50H,3-5,8-9,15,18-20,22H2,1-2H3
• InChIKey: QISRDHWETXLGDN-UHFFFAOYSA-N
• XLogP: 21.31
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 13
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	957.32
LogP ≤ 5	21.31
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 6-N-(4-cyclohexylphenyl)-6-N-(5,6-dihydronaphthalen-2-yl)-1-N-(4-hexan-3-ylphenyl)-1-N-naphthalen-2-yl-3,8-diphenylpyrene-1,6-diamine?

The IUPAC name of 6-N-(4-cyclohexylphenyl)-6-N-(5,6-dihydronaphthalen-2-yl)-1-N-(4-hexan-3-ylphenyl)-1-N-naphthalen-2-yl-3,8-diphenylpyrene-1,6-diamine (CID 143856304) is 6-N-(4-cyclohexylphenyl)-6-N-(5,6-dihydronaphthalen-2-yl)-1-N-(4-hexan-3-ylphenyl)-1-N-naphthalen-2-yl-3,8-diphenylpyrene-1,6-diamine.

What is the SMILES notation for 6-N-(4-cyclohexylphenyl)-6-N-(5,6-dihydronaphthalen-2-yl)-1-N-(4-hexan-3-ylphenyl)-1-N-naphthalen-2-yl-3,8-diphenylpyrene-1,6-diamine?

The canonical SMILES for 6-N-(4-cyclohexylphenyl)-6-N-(5,6-dihydronaphthalen-2-yl)-1-N-(4-hexan-3-ylphenyl)-1-N-naphthalen-2-yl-3,8-diphenylpyrene-1,6-diamine is CCCC(CC)c1ccc(N(c2ccc3ccccc3c2)c2cc(-c3ccccc3)c3ccc4c(N(c5ccc(C6CCCCC6)cc5)c5ccc6c(c5)C=CCC6)cc(-c5ccccc5)c5ccc2c3c54)cc1.

What is the InChIKey of 6-N-(4-cyclohexylphenyl)-6-N-(5,6-dihydronaphthalen-2-yl)-1-N-(4-hexan-3-ylphenyl)-1-N-naphthalen-2-yl-3,8-diphenylpyrene-1,6-diamine?

The InChIKey is QISRDHWETXLGDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H64N2/c1-3-18-49(4-2)53-29-35-59(36-30-53)73(61-39-33-51-21-14-16-27-57(51)45-61)69-47-67(55-23-10-6-11-24-55)63-42-44-66-70(48-68(56-25-12-7-13-26-56)64-41-43-65(69)71(63)72(64)66)74(62-40-34-52-22-15-17-28-58(52)46-62)60-37-31-54(32-38-60)50-19-8-5-9-20-50/h6-7,10-14,16-17,21,23-50H,3-5,8-9,15,18-20,22H2,1-2H3.

What are the key properties of 6-N-(4-cyclohexylphenyl)-6-N-(5,6-dihydronaphthalen-2-yl)-1-N-(4-hexan-3-ylphenyl)-1-N-naphthalen-2-yl-3,8-diphenylpyrene-1,6-diamine?

6-N-(4-cyclohexylphenyl)-6-N-(5,6-dihydronaphthalen-2-yl)-1-N-(4-hexan-3-ylphenyl)-1-N-naphthalen-2-yl-3,8-diphenylpyrene-1,6-diamine has a molecular weight of 957.32 g/mol, XLogP of 21.31, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N-(4-cyclohexylphenyl)-6-N-(5,6-dihydronaphthalen-2-yl)-1-N-(4-hexan-3-ylphenyl)-1-N-naphthalen-2-yl-3,8-diphenylpyrene-1,6-diamine is sourced from PubChem (CID 143856304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).