7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(5-methyl-2-phenylphenyl)pyrene-1,3-diamine

C72H54N2O2 — CID 122578953

About 7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(5-methyl-2-phenylphenyl)pyrene-1,3-diamine

7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(5-methyl-2-phenylphenyl)pyrene-1,3-diamine (PubChem CID 122578953) has the molecular formula C72H54N2O2 and a molecular weight of 979.24 g/mol. Its IUPAC name is 7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(5-methyl-2-phenylphenyl)pyrene-1,3-diamine.

Molecular Properties

• Compound Name: 7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(5-methyl-2-phenylphenyl)pyrene-1,3-diamine
• PubChem CID: 122578953
• Molecular Formula: C72H54N2O2
• Molecular Weight: 979.24 g/mol
• Exact Mass: 978.42
• IUPAC Name: 7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(5-methyl-2-phenylphenyl)pyrene-1,3-diamine
• SMILES: Cc1ccc(-c2ccccc2)c(N(c2cc(N(c3cc(C)ccc3-c3ccccc3)c3cccc4c3oc3ccccc34)c3ccc4cc(C5CCCCC5)cc5ccc2c3c54)c2cccc3c2oc2ccccc23)c1
• InChI: InChI=1S/C72H54N2O2/c1-45-32-36-53(48-20-8-4-9-21-48)63(40-45)73(61-28-16-26-57-55-24-12-14-30-67(55)75-71(57)61)65-44-66(60-39-35-51-43-52(47-18-6-3-7-19-47)42-50-34-38-59(65)70(60)69(50)51)74(64-41-46(2)33-37-54(64)49-22-10-5-11-23-49)62-29-17-27-58-56-25-13-15-31-68(56)76-72(58)62/h4-5,8-17,20-44,47H,3,6-7,18-19H2,1-2H3
• InChIKey: FOSXFPYDQUOJSH-UHFFFAOYSA-N
• XLogP: 21.32
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	979.24
LogP ≤ 5	21.32
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 7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(5-methyl-2-phenylphenyl)pyrene-1,3-diamine?

The IUPAC name of 7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(5-methyl-2-phenylphenyl)pyrene-1,3-diamine (CID 122578953) is 7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(5-methyl-2-phenylphenyl)pyrene-1,3-diamine.

What is the SMILES notation for 7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(5-methyl-2-phenylphenyl)pyrene-1,3-diamine?

The canonical SMILES for 7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(5-methyl-2-phenylphenyl)pyrene-1,3-diamine is Cc1ccc(-c2ccccc2)c(N(c2cc(N(c3cc(C)ccc3-c3ccccc3)c3cccc4c3oc3ccccc34)c3ccc4cc(C5CCCCC5)cc5ccc2c3c54)c2cccc3c2oc2ccccc23)c1.

What is the InChIKey of 7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(5-methyl-2-phenylphenyl)pyrene-1,3-diamine?

The InChIKey is FOSXFPYDQUOJSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H54N2O2/c1-45-32-36-53(48-20-8-4-9-21-48)63(40-45)73(61-28-16-26-57-55-24-12-14-30-67(55)75-71(57)61)65-44-66(60-39-35-51-43-52(47-18-6-3-7-19-47)42-50-34-38-59(65)70(60)69(50)51)74(64-41-46(2)33-37-54(64)49-22-10-5-11-23-49)62-29-17-27-58-56-25-13-15-31-68(56)76-72(58)62/h4-5,8-17,20-44,47H,3,6-7,18-19H2,1-2H3.

What are the key properties of 7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(5-methyl-2-phenylphenyl)pyrene-1,3-diamine?

7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(5-methyl-2-phenylphenyl)pyrene-1,3-diamine has a molecular weight of 979.24 g/mol, XLogP of 21.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-cyclohexyl-1-N,3-N-di(dibenzofuran-4-yl)-1-N,3-N-bis(5-methyl-2-phenylphenyl)pyrene-1,3-diamine is sourced from PubChem (CID 122578953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).