1-N-(4-tert-butylphenyl)-1-N,6-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N-[4-(1-methylcyclobutyl)phenyl]pyrene-1,6-diamine

C71H64N2O2 — CID 126699108

About 1-N-(4-tert-butylphenyl)-1-N,6-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N-[4-(1-methylcyclobutyl)phenyl]pyrene-1,6-diamine

1-N-(4-tert-butylphenyl)-1-N,6-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N-[4-(1-methylcyclobutyl)phenyl]pyrene-1,6-diamine (PubChem CID 126699108) has the molecular formula C71H64N2O2 and a molecular weight of 977.31 g/mol. Its IUPAC name is 1-N-(4-tert-butylphenyl)-1-N,6-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N-[4-(1-methylcyclobutyl)phenyl]pyrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N-(4-tert-butylphenyl)-1-N,6-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N-[4-(1-methylcyclobutyl)phenyl]pyrene-1,6-diamine
• PubChem CID: 126699108
• Molecular Formula: C71H64N2O2
• Molecular Weight: 977.31 g/mol
• Exact Mass: 976.50
• IUPAC Name: 1-N-(4-tert-butylphenyl)-1-N,6-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N-[4-(1-methylcyclobutyl)phenyl]pyrene-1,6-diamine
• SMILES: CC(C)(C)c1ccc(N(c2ccc3ccc4c(N(c5ccc(C6(C)CCC6)cc5)c5cccc6c5oc5c(C7CCCC7)cccc56)ccc5ccc2c3c54)c2cccc3c2oc2c(C4CCCC4)cccc23)cc1
• InChI: InChI=1S/C71H64N2O2/c1-70(2,3)48-30-34-50(35-31-48)72(62-24-11-22-56-54-20-9-18-52(44-14-5-6-15-44)66(54)74-68(56)62)60-40-28-46-27-39-59-61(41-29-47-26-38-58(60)64(46)65(47)59)73(51-36-32-49(33-37-51)71(4)42-13-43-71)63-25-12-23-57-55-21-10-19-53(45-16-7-8-17-45)67(55)75-69(57)63/h9-12,18-41,44-45H,5-8,13-17,42-43H2,1-4H3
• InChIKey: SEMYNPNSZFXSDI-UHFFFAOYSA-N
• XLogP: 21.38
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	977.31
LogP ≤ 5	21.38
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-(4-tert-butylphenyl)-1-N,6-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N-[4-(1-methylcyclobutyl)phenyl]pyrene-1,6-diamine?

The IUPAC name of 1-N-(4-tert-butylphenyl)-1-N,6-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N-[4-(1-methylcyclobutyl)phenyl]pyrene-1,6-diamine (CID 126699108) is 1-N-(4-tert-butylphenyl)-1-N,6-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N-[4-(1-methylcyclobutyl)phenyl]pyrene-1,6-diamine.

What is the SMILES notation for 1-N-(4-tert-butylphenyl)-1-N,6-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N-[4-(1-methylcyclobutyl)phenyl]pyrene-1,6-diamine?

The canonical SMILES for 1-N-(4-tert-butylphenyl)-1-N,6-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N-[4-(1-methylcyclobutyl)phenyl]pyrene-1,6-diamine is CC(C)(C)c1ccc(N(c2ccc3ccc4c(N(c5ccc(C6(C)CCC6)cc5)c5cccc6c5oc5c(C7CCCC7)cccc56)ccc5ccc2c3c54)c2cccc3c2oc2c(C4CCCC4)cccc23)cc1.

What is the InChIKey of 1-N-(4-tert-butylphenyl)-1-N,6-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N-[4-(1-methylcyclobutyl)phenyl]pyrene-1,6-diamine?

The InChIKey is SEMYNPNSZFXSDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H64N2O2/c1-70(2,3)48-30-34-50(35-31-48)72(62-24-11-22-56-54-20-9-18-52(44-14-5-6-15-44)66(54)74-68(56)62)60-40-28-46-27-39-59-61(41-29-47-26-38-58(60)64(46)65(47)59)73(51-36-32-49(33-37-51)71(4)42-13-43-71)63-25-12-23-57-55-21-10-19-53(45-16-7-8-17-45)67(55)75-69(57)63/h9-12,18-41,44-45H,5-8,13-17,42-43H2,1-4H3.

What are the key properties of 1-N-(4-tert-butylphenyl)-1-N,6-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N-[4-(1-methylcyclobutyl)phenyl]pyrene-1,6-diamine?

1-N-(4-tert-butylphenyl)-1-N,6-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N-[4-(1-methylcyclobutyl)phenyl]pyrene-1,6-diamine has a molecular weight of 977.31 g/mol, XLogP of 21.38, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N-(4-tert-butylphenyl)-1-N,6-N-bis(6-cyclopentyldibenzofuran-4-yl)-6-N-[4-(1-methylcyclobutyl)phenyl]pyrene-1,6-diamine is sourced from PubChem (CID 126699108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).