2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(9,9-dimethylfluoren-2-yl)pyrene-2,7-diamine

C70H48N2O2 — CID 123226555

About 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(9,9-dimethylfluoren-2-yl)pyrene-2,7-diamine

2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(9,9-dimethylfluoren-2-yl)pyrene-2,7-diamine (PubChem CID 123226555) has the molecular formula C70H48N2O2 and a molecular weight of 949.17 g/mol. Its IUPAC name is 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(9,9-dimethylfluoren-2-yl)pyrene-2,7-diamine.

Molecular Properties

• Compound Name: 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(9,9-dimethylfluoren-2-yl)pyrene-2,7-diamine
• PubChem CID: 123226555
• Molecular Formula: C70H48N2O2
• Molecular Weight: 949.17 g/mol
• Exact Mass: 948.37
• IUPAC Name: 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(9,9-dimethylfluoren-2-yl)pyrene-2,7-diamine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3cc4ccc5cc(N(c6ccc7c(c6)C(C)(C)c6ccccc6-7)c6cccc7c6oc6ccccc67)cc6ccc(c3)c4c56)c3cccc4c3oc3ccccc34)cc21
• InChI: InChI=1S/C70H48N2O2/c1-69(2)57-21-9-5-15-49(57)51-33-31-45(39-59(51)69)71(61-23-13-19-55-53-17-7-11-25-63(53)73-67(55)61)47-35-41-27-29-43-37-48(38-44-30-28-42(36-47)65(41)66(43)44)72(62-24-14-20-56-54-18-8-12-26-64(54)74-68(56)62)46-32-34-52-50-16-6-10-22-58(50)70(3,4)60(52)40-46/h5-40H,1-4H3
• InChIKey: LNFGOAUQEKZMKK-UHFFFAOYSA-N
• XLogP: 19.93
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.17
LogP ≤ 5	19.93
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 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(9,9-dimethylfluoren-2-yl)pyrene-2,7-diamine?

The IUPAC name of 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(9,9-dimethylfluoren-2-yl)pyrene-2,7-diamine (CID 123226555) is 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(9,9-dimethylfluoren-2-yl)pyrene-2,7-diamine.

What is the SMILES notation for 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(9,9-dimethylfluoren-2-yl)pyrene-2,7-diamine?

The canonical SMILES for 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(9,9-dimethylfluoren-2-yl)pyrene-2,7-diamine is CC1(C)c2ccccc2-c2ccc(N(c3cc4ccc5cc(N(c6ccc7c(c6)C(C)(C)c6ccccc6-7)c6cccc7c6oc6ccccc67)cc6ccc(c3)c4c56)c3cccc4c3oc3ccccc34)cc21.

What is the InChIKey of 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(9,9-dimethylfluoren-2-yl)pyrene-2,7-diamine?

The InChIKey is LNFGOAUQEKZMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H48N2O2/c1-69(2)57-21-9-5-15-49(57)51-33-31-45(39-59(51)69)71(61-23-13-19-55-53-17-7-11-25-63(53)73-67(55)61)47-35-41-27-29-43-37-48(38-44-30-28-42(36-47)65(41)66(43)44)72(62-24-14-20-56-54-18-8-12-26-64(54)74-68(56)62)46-32-34-52-50-16-6-10-22-58(50)70(3,4)60(52)40-46/h5-40H,1-4H3.

What are the key properties of 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(9,9-dimethylfluoren-2-yl)pyrene-2,7-diamine?

2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(9,9-dimethylfluoren-2-yl)pyrene-2,7-diamine has a molecular weight of 949.17 g/mol, XLogP of 19.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,7-N-di(dibenzofuran-4-yl)-2-N,7-N-bis(9,9-dimethylfluoren-2-yl)pyrene-2,7-diamine is sourced from PubChem (CID 123226555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).