12-N-dibenzofuran-4-yl-6-N-(6,7-dihydrodibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine

C60H48N2O2 — CID 131993922

About 12-N-dibenzofuran-4-yl-6-N-(6,7-dihydrodibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine

12-N-dibenzofuran-4-yl-6-N-(6,7-dihydrodibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine (PubChem CID 131993922) has the molecular formula C60H48N2O2 and a molecular weight of 829.06 g/mol. Its IUPAC name is 12-N-dibenzofuran-4-yl-6-N-(6,7-dihydrodibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine.

Molecular Properties

• Compound Name: 12-N-dibenzofuran-4-yl-6-N-(6,7-dihydrodibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine
• PubChem CID: 131993922
• Molecular Formula: C60H48N2O2
• Molecular Weight: 829.06 g/mol
• Exact Mass: 828.37
• IUPAC Name: 12-N-dibenzofuran-4-yl-6-N-(6,7-dihydrodibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine
• SMILES: CC(C)c1ccc(N(c2cc3c4ccccc4c(N(c4ccc(C(C)C)cc4)c4cccc5c4oc4ccccc45)cc3c3ccccc23)c2cccc3c4c(oc23)CCC=C4)cc1
• InChI: InChI=1S/C60H48N2O2/c1-37(2)39-27-31-41(32-28-39)61(53-23-13-21-49-47-19-9-11-25-57(47)63-59(49)53)55-35-51-44-16-6-8-18-46(44)56(36-52(51)43-15-5-7-17-45(43)55)62(42-33-29-40(30-34-42)38(3)4)54-24-14-22-50-48-20-10-12-26-58(48)64-60(50)54/h5-11,13-25,27-38H,12,26H2,1-4H3
• InChIKey: KNOYKJRFECVAON-UHFFFAOYSA-N
• XLogP: 17.94
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.06
LogP ≤ 5	17.94
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 12-N-dibenzofuran-4-yl-6-N-(6,7-dihydrodibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine?

The IUPAC name of 12-N-dibenzofuran-4-yl-6-N-(6,7-dihydrodibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine (CID 131993922) is 12-N-dibenzofuran-4-yl-6-N-(6,7-dihydrodibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine.

What is the SMILES notation for 12-N-dibenzofuran-4-yl-6-N-(6,7-dihydrodibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine?

The canonical SMILES for 12-N-dibenzofuran-4-yl-6-N-(6,7-dihydrodibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine is CC(C)c1ccc(N(c2cc3c4ccccc4c(N(c4ccc(C(C)C)cc4)c4cccc5c4oc4ccccc45)cc3c3ccccc23)c2cccc3c4c(oc23)CCC=C4)cc1.

What is the InChIKey of 12-N-dibenzofuran-4-yl-6-N-(6,7-dihydrodibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine?

The InChIKey is KNOYKJRFECVAON-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48N2O2/c1-37(2)39-27-31-41(32-28-39)61(53-23-13-21-49-47-19-9-11-25-57(47)63-59(49)53)55-35-51-44-16-6-8-18-46(44)56(36-52(51)43-15-5-7-17-45(43)55)62(42-33-29-40(30-34-42)38(3)4)54-24-14-22-50-48-20-10-12-26-58(48)64-60(50)54/h5-11,13-25,27-38H,12,26H2,1-4H3.

What are the key properties of 12-N-dibenzofuran-4-yl-6-N-(6,7-dihydrodibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine?

12-N-dibenzofuran-4-yl-6-N-(6,7-dihydrodibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine has a molecular weight of 829.06 g/mol, XLogP of 17.94, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12-N-dibenzofuran-4-yl-6-N-(6,7-dihydrodibenzofuran-4-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine is sourced from PubChem (CID 131993922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).