1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;ethane;toluene

C75H58N2O2 — CID 144918792

About 1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;ethane;toluene

1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;ethane;toluene (PubChem CID 144918792) has the molecular formula C75H58N2O2 and a molecular weight of 1019.30 g/mol. Its IUPAC name is 1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;ethane;toluene.

Molecular Properties

• Compound Name: 1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;ethane;toluene
• PubChem CID: 144918792
• Molecular Formula: C75H58N2O2
• Molecular Weight: 1019.30 g/mol
• Exact Mass: 1018.45
• IUPAC Name: 1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;ethane;toluene
• SMILES: CC.Cc1cccc2c1oc1c(N(c3ccc(-c4ccccc4)cc3)c3ccc4ccc5c(N(c6ccc(-c7ccccc7)cc6)c6cccc7c6oc6c(C)cccc67)ccc6ccc3c4c65)cccc12.Cc1ccccc1
• InChI: InChI=1S/C66H44N2O2.C7H8.C2H6/c1-41-13-9-19-51-53-21-11-23-59(65(53)69-63(41)51)67(49-33-25-45(26-34-49)43-15-5-3-6-16-43)57-39-31-47-30-38-56-58(40-32-48-29-37-55(57)61(47)62(48)56)68(50-35-27-46(28-36-50)44-17-7-4-8-18-44)60-24-12-22-54-52-20-10-14-42(2)64(52)70-66(54)60;1-7-5-3-2-4-6-7;1-2/h3-40H,1-2H3;2-6H,1H3;1-2H3
• InChIKey: KMHDDFPYZIVAED-UHFFFAOYSA-N
• XLogP: 22.29
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1019.30
LogP ≤ 5	22.29
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,6-N-bis(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;ethane;toluene?

The IUPAC name of 1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;ethane;toluene (CID 144918792) is 1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;ethane;toluene.

What is the SMILES notation for 1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;ethane;toluene?

The canonical SMILES for 1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;ethane;toluene is CC.Cc1cccc2c1oc1c(N(c3ccc(-c4ccccc4)cc3)c3ccc4ccc5c(N(c6ccc(-c7ccccc7)cc6)c6cccc7c6oc6c(C)cccc67)ccc6ccc3c4c65)cccc12.Cc1ccccc1.

What is the InChIKey of 1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;ethane;toluene?

The InChIKey is KMHDDFPYZIVAED-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H44N2O2.C7H8.C2H6/c1-41-13-9-19-51-53-21-11-23-59(65(53)69-63(41)51)67(49-33-25-45(26-34-49)43-15-5-3-6-16-43)57-39-31-47-30-38-56-58(40-32-48-29-37-55(57)61(47)62(48)56)68(50-35-27-46(28-36-50)44-17-7-4-8-18-44)60-24-12-22-54-52-20-10-14-42(2)64(52)70-66(54)60;1-7-5-3-2-4-6-7;1-2/h3-40H,1-2H3;2-6H,1H3;1-2H3.

What are the key properties of 1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;ethane;toluene?

1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;ethane;toluene has a molecular weight of 1019.30 g/mol, XLogP of 22.29, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-bis(6-methyldibenzofuran-4-yl)-1-N,6-N-bis(4-phenylphenyl)pyrene-1,6-diamine;ethane;toluene is sourced from PubChem (CID 144918792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).