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

C60H46N2O2 — CID 88598763

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

6-N,12-N-di(dibenzofuran-2-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine (PubChem CID 88598763) has the molecular formula C60H46N2O2 and a molecular weight of 827.04 g/mol. Its IUPAC name is 6-N,12-N-di(dibenzofuran-2-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine.

Molecular Properties

• Compound Name: 6-N,12-N-di(dibenzofuran-2-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine
• PubChem CID: 88598763
• Molecular Formula: C60H46N2O2
• Molecular Weight: 827.04 g/mol
• Exact Mass: 826.36
• IUPAC Name: 6-N,12-N-di(dibenzofuran-2-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine
• SMILES: CC(C)c1ccc(N(c2ccc3oc4ccccc4c3c2)c2cc3c4ccccc4c(N(c4ccc(C(C)C)cc4)c4ccc5oc6ccccc6c5c4)cc3c3ccccc23)cc1
• InChI: InChI=1S/C60H46N2O2/c1-37(2)39-21-25-41(26-22-39)61(43-29-31-59-53(33-43)49-17-9-11-19-57(49)63-59)55-35-51-46-14-6-8-16-48(46)56(36-52(51)45-13-5-7-15-47(45)55)62(42-27-23-40(24-28-42)38(3)4)44-30-32-60-54(34-44)50-18-10-12-20-58(50)64-60/h5-38H,1-4H3
• InChIKey: RNZXLEVIECCCBH-UHFFFAOYSA-N
• XLogP: 18.13
• 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	827.04
LogP ≤ 5	18.13
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 6-N,12-N-di(dibenzofuran-2-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine?

The IUPAC name of 6-N,12-N-di(dibenzofuran-2-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine (CID 88598763) is 6-N,12-N-di(dibenzofuran-2-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine.

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

The canonical SMILES for 6-N,12-N-di(dibenzofuran-2-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine is CC(C)c1ccc(N(c2ccc3oc4ccccc4c3c2)c2cc3c4ccccc4c(N(c4ccc(C(C)C)cc4)c4ccc5oc6ccccc6c5c4)cc3c3ccccc23)cc1.

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

The InChIKey is RNZXLEVIECCCBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46N2O2/c1-37(2)39-21-25-41(26-22-39)61(43-29-31-59-53(33-43)49-17-9-11-19-57(49)63-59)55-35-51-46-14-6-8-16-48(46)56(36-52(51)45-13-5-7-15-47(45)55)62(42-27-23-40(24-28-42)38(3)4)44-30-32-60-54(34-44)50-18-10-12-20-58(50)64-60/h5-38H,1-4H3.

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

6-N,12-N-di(dibenzofuran-2-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine has a molecular weight of 827.04 g/mol, XLogP of 18.13, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-N,12-N-di(dibenzofuran-2-yl)-6-N,12-N-bis(4-propan-2-ylphenyl)chrysene-6,12-diamine is sourced from PubChem (CID 88598763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).