2-N,6-N-bis[3,5-bis(2-adamantyl)phenyl]-2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(2-phenylphenyl)anthracene-2,6-diamine

C114H104N2O2 — CID 156564554

About 2-N,6-N-bis[3,5-bis(2-adamantyl)phenyl]-2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(2-phenylphenyl)anthracene-2,6-diamine

2-N,6-N-bis[3,5-bis(2-adamantyl)phenyl]-2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(2-phenylphenyl)anthracene-2,6-diamine (PubChem CID 156564554) has the molecular formula C114H104N2O2 and a molecular weight of 1534.10 g/mol. Its IUPAC name is 2-N,6-N-bis[3,5-bis(2-adamantyl)phenyl]-2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(2-phenylphenyl)anthracene-2,6-diamine.

Molecular Properties

• Compound Name: 2-N,6-N-bis[3,5-bis(2-adamantyl)phenyl]-2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(2-phenylphenyl)anthracene-2,6-diamine
• PubChem CID: 156564554
• Molecular Formula: C114H104N2O2
• Molecular Weight: 1534.10 g/mol
• Exact Mass: 1532.81
• IUPAC Name: 2-N,6-N-bis[3,5-bis(2-adamantyl)phenyl]-2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(2-phenylphenyl)anthracene-2,6-diamine
• SMILES: c1ccc(-c2ccccc2-c2c3ccc(N(c4cc(C5C6CC7CC(C6)CC5C7)cc(C5C6CC7CC(C6)CC5C7)c4)c4ccc5c(c4)oc4ccccc45)cc3c(-c3ccccc3-c3ccccc3)c3ccc(N(c4cc(C5C6CC7CC(C6)CC5C7)cc(C5C6CC7CC(C6)CC5C7)c4)c4ccc5c(c4)oc4ccccc45)cc23)cc1
• InChI: InChI=1S/C114H104N2O2/c1-3-15-73(16-4-1)93-19-7-9-23-99(93)113-101-33-29-88(116(90-28-32-98-96-22-12-14-26-106(96)118-108(98)64-90)92-59-85(111-79-47-69-37-70(49-79)50-80(111)48-69)56-86(60-92)112-81-51-71-38-72(53-81)54-82(112)52-71)62-104(101)114(100-24-10-8-20-94(100)74-17-5-2-6-18-74)102-34-30-87(61-103(102)113)115(89-27-31-97-95-21-11-13-25-105(95)117-107(97)63-89)91-57-83(109-75-39-65-35-66(41-75)42-76(109)40-65)55-84(58-91)110-77-43-67-36-68(45-77)46-78(110)44-67/h1-34,55-72,75-82,109-112H,35-54H2
• InChIKey: LGSMNFDTFSRHPL-UHFFFAOYSA-N
• XLogP: 31.56
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 14
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1534.10
LogP ≤ 5	31.56
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-bis[3,5-bis(2-adamantyl)phenyl]-2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(2-phenylphenyl)anthracene-2,6-diamine?

The IUPAC name of 2-N,6-N-bis[3,5-bis(2-adamantyl)phenyl]-2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(2-phenylphenyl)anthracene-2,6-diamine (CID 156564554) is 2-N,6-N-bis[3,5-bis(2-adamantyl)phenyl]-2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(2-phenylphenyl)anthracene-2,6-diamine.

What is the SMILES notation for 2-N,6-N-bis[3,5-bis(2-adamantyl)phenyl]-2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(2-phenylphenyl)anthracene-2,6-diamine?

The canonical SMILES for 2-N,6-N-bis[3,5-bis(2-adamantyl)phenyl]-2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(2-phenylphenyl)anthracene-2,6-diamine is c1ccc(-c2ccccc2-c2c3ccc(N(c4cc(C5C6CC7CC(C6)CC5C7)cc(C5C6CC7CC(C6)CC5C7)c4)c4ccc5c(c4)oc4ccccc45)cc3c(-c3ccccc3-c3ccccc3)c3ccc(N(c4cc(C5C6CC7CC(C6)CC5C7)cc(C5C6CC7CC(C6)CC5C7)c4)c4ccc5c(c4)oc4ccccc45)cc23)cc1.

What is the InChIKey of 2-N,6-N-bis[3,5-bis(2-adamantyl)phenyl]-2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(2-phenylphenyl)anthracene-2,6-diamine?

The InChIKey is LGSMNFDTFSRHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H104N2O2/c1-3-15-73(16-4-1)93-19-7-9-23-99(93)113-101-33-29-88(116(90-28-32-98-96-22-12-14-26-106(96)118-108(98)64-90)92-59-85(111-79-47-69-37-70(49-79)50-80(111)48-69)56-86(60-92)112-81-51-71-38-72(53-81)54-82(112)52-71)62-104(101)114(100-24-10-8-20-94(100)74-17-5-2-6-18-74)102-34-30-87(61-103(102)113)115(89-27-31-97-95-21-11-13-25-105(95)117-107(97)63-89)91-57-83(109-75-39-65-35-66(41-75)42-76(109)40-65)55-84(58-91)110-77-43-67-36-68(45-77)46-78(110)44-67/h1-34,55-72,75-82,109-112H,35-54H2.

What are the key properties of 2-N,6-N-bis[3,5-bis(2-adamantyl)phenyl]-2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(2-phenylphenyl)anthracene-2,6-diamine?

2-N,6-N-bis[3,5-bis(2-adamantyl)phenyl]-2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(2-phenylphenyl)anthracene-2,6-diamine has a molecular weight of 1534.10 g/mol, XLogP of 31.56, 14 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N,6-N-bis[3,5-bis(2-adamantyl)phenyl]-2-N,6-N-di(dibenzofuran-3-yl)-9,10-bis(2-phenylphenyl)anthracene-2,6-diamine is sourced from PubChem (CID 156564554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).