3-N-dibenzofuran-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine

C73H54N2O — CID 147012839

About 3-N-dibenzofuran-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine

3-N-dibenzofuran-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine (PubChem CID 147012839) has the molecular formula C73H54N2O and a molecular weight of 975.25 g/mol. Its IUPAC name is 3-N-dibenzofuran-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine.

Molecular Properties

• Compound Name: 3-N-dibenzofuran-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine
• PubChem CID: 147012839
• Molecular Formula: C73H54N2O
• Molecular Weight: 975.25 g/mol
• Exact Mass: 974.42
• IUPAC Name: 3-N-dibenzofuran-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine
• SMILES: CC1(C)c2ccccc2-c2ccc(N(c3cccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cccc5oc6ccccc6c45)c3)c3cccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)c3)cc21
• InChI: InChI=1S/C73H54N2O/c1-71(2)61-32-13-8-27-54(61)58-41-39-52(45-65(58)71)74(49-24-18-23-48(43-49)73(47-21-6-5-7-22-47)63-34-15-10-29-56(63)57-30-11-16-35-64(57)73)50-25-19-26-51(44-50)75(67-36-20-38-69-70(67)60-31-12-17-37-68(60)76-69)53-40-42-59-55-28-9-14-33-62(55)72(3,4)66(59)46-53/h5-46H,1-4H3
• InChIKey: AUEZJPXDAPAQAE-UHFFFAOYSA-N
• XLogP: 19.50
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	975.25
LogP ≤ 5	19.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 3-N-dibenzofuran-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine?

The IUPAC name of 3-N-dibenzofuran-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine (CID 147012839) is 3-N-dibenzofuran-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine.

What is the SMILES notation for 3-N-dibenzofuran-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine?

The canonical SMILES for 3-N-dibenzofuran-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine is CC1(C)c2ccccc2-c2ccc(N(c3cccc(N(c4ccc5c(c4)C(C)(C)c4ccccc4-5)c4cccc5oc6ccccc6c45)c3)c3cccc(C4(c5ccccc5)c5ccccc5-c5ccccc54)c3)cc21.

What is the InChIKey of 3-N-dibenzofuran-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine?

The InChIKey is AUEZJPXDAPAQAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H54N2O/c1-71(2)61-32-13-8-27-54(61)58-41-39-52(45-65(58)71)74(49-24-18-23-48(43-49)73(47-21-6-5-7-22-47)63-34-15-10-29-56(63)57-30-11-16-35-64(57)73)50-25-19-26-51(44-50)75(67-36-20-38-69-70(67)60-31-12-17-37-68(60)76-69)53-40-42-59-55-28-9-14-33-62(55)72(3,4)66(59)46-53/h5-46H,1-4H3.

What are the key properties of 3-N-dibenzofuran-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine?

3-N-dibenzofuran-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine has a molecular weight of 975.25 g/mol, XLogP of 19.50, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-N-dibenzofuran-1-yl-1-N,3-N-bis(9,9-dimethylfluoren-2-yl)-1-N-[3-(9-phenylfluoren-9-yl)phenyl]benzene-1,3-diamine is sourced from PubChem (CID 147012839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).