2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(9,9-dimethylfluoren-2-yl)-2-N,6-N-diphenylanthracene-2,6-diamine

C80H56N2O2 — CID 89254555

About 2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(9,9-dimethylfluoren-2-yl)-2-N,6-N-diphenylanthracene-2,6-diamine

2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(9,9-dimethylfluoren-2-yl)-2-N,6-N-diphenylanthracene-2,6-diamine (PubChem CID 89254555) has the molecular formula C80H56N2O2 and a molecular weight of 1077.34 g/mol. Its IUPAC name is 2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(9,9-dimethylfluoren-2-yl)-2-N,6-N-diphenylanthracene-2,6-diamine.

Molecular Properties

• Compound Name: 2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(9,9-dimethylfluoren-2-yl)-2-N,6-N-diphenylanthracene-2,6-diamine
• PubChem CID: 89254555
• Molecular Formula: C80H56N2O2
• Molecular Weight: 1077.34 g/mol
• Exact Mass: 1076.43
• IUPAC Name: 2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(9,9-dimethylfluoren-2-yl)-2-N,6-N-diphenylanthracene-2,6-diamine
• SMILES: CC1(C)c2ccccc2-c2ccc(-c3c4ccc(N(c5ccccc5)c5ccc6c(c5)oc5ccccc56)cc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc(N(c5ccccc5)c5ccc6c(c5)oc5ccccc56)cc34)cc21
• InChI: InChI=1S/C80H56N2O2/c1-79(2)69-27-15-11-23-57(69)59-37-31-49(43-71(59)79)77-65-41-35-54(82(52-21-9-6-10-22-52)56-34-40-64-62-26-14-18-30-74(62)84-76(64)48-56)46-68(65)78(50-32-38-60-58-24-12-16-28-70(58)80(3,4)72(60)44-50)66-42-36-53(45-67(66)77)81(51-19-7-5-8-20-51)55-33-39-63-61-25-13-17-29-73(61)83-75(63)47-55/h5-48H,1-4H3
• InChIKey: ZNTISHQNPIBHKQ-UHFFFAOYSA-N
• XLogP: 22.68
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1077.34
LogP ≤ 5	22.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(9,9-dimethylfluoren-2-yl)-2-N,6-N-diphenylanthracene-2,6-diamine?

The IUPAC name of 2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(9,9-dimethylfluoren-2-yl)-2-N,6-N-diphenylanthracene-2,6-diamine (CID 89254555) is 2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(9,9-dimethylfluoren-2-yl)-2-N,6-N-diphenylanthracene-2,6-diamine.

What is the SMILES notation for 2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(9,9-dimethylfluoren-2-yl)-2-N,6-N-diphenylanthracene-2,6-diamine?

The canonical SMILES for 2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(9,9-dimethylfluoren-2-yl)-2-N,6-N-diphenylanthracene-2,6-diamine is CC1(C)c2ccccc2-c2ccc(-c3c4ccc(N(c5ccccc5)c5ccc6c(c5)oc5ccccc56)cc4c(-c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4ccc(N(c5ccccc5)c5ccc6c(c5)oc5ccccc56)cc34)cc21.

What is the InChIKey of 2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(9,9-dimethylfluoren-2-yl)-2-N,6-N-diphenylanthracene-2,6-diamine?

The InChIKey is ZNTISHQNPIBHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H56N2O2/c1-79(2)69-27-15-11-23-57(69)59-37-31-49(43-71(59)79)77-65-41-35-54(82(52-21-9-6-10-22-52)56-34-40-64-62-26-14-18-30-74(62)84-76(64)48-56)46-68(65)78(50-32-38-60-58-24-12-16-28-70(58)80(3,4)72(60)44-50)66-42-36-53(45-67(66)77)81(51-19-7-5-8-20-51)55-33-39-63-61-25-13-17-29-73(61)83-75(63)47-55/h5-48H,1-4H3.

What are the key properties of 2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(9,9-dimethylfluoren-2-yl)-2-N,6-N-diphenylanthracene-2,6-diamine?

2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(9,9-dimethylfluoren-2-yl)-2-N,6-N-diphenylanthracene-2,6-diamine has a molecular weight of 1077.34 g/mol, XLogP of 22.68, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(9,9-dimethylfluoren-2-yl)-2-N,6-N-diphenylanthracene-2,6-diamine is sourced from PubChem (CID 89254555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).