1-N,6-N-di(dibenzofuran-4-yl)-5-ethenyl-4-methyl-1-N,6-N-bis(2-phenyl-6-phosphanylphenyl)-3,8-di(propan-2-yl)phenanthrene-1,6-diamine

C71H58N2O2P2 — CID 170212634

About 1-N,6-N-di(dibenzofuran-4-yl)-5-ethenyl-4-methyl-1-N,6-N-bis(2-phenyl-6-phosphanylphenyl)-3,8-di(propan-2-yl)phenanthrene-1,6-diamine

1-N,6-N-di(dibenzofuran-4-yl)-5-ethenyl-4-methyl-1-N,6-N-bis(2-phenyl-6-phosphanylphenyl)-3,8-di(propan-2-yl)phenanthrene-1,6-diamine (PubChem CID 170212634) has the molecular formula C71H58N2O2P2 and a molecular weight of 1033.21 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-4-yl)-5-ethenyl-4-methyl-1-N,6-N-bis(2-phenyl-6-phosphanylphenyl)-3,8-di(propan-2-yl)phenanthrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-di(dibenzofuran-4-yl)-5-ethenyl-4-methyl-1-N,6-N-bis(2-phenyl-6-phosphanylphenyl)-3,8-di(propan-2-yl)phenanthrene-1,6-diamine
• PubChem CID: 170212634
• Molecular Formula: C71H58N2O2P2
• Molecular Weight: 1033.21 g/mol
• Exact Mass: 1032.40
• IUPAC Name: 1-N,6-N-di(dibenzofuran-4-yl)-5-ethenyl-4-methyl-1-N,6-N-bis(2-phenyl-6-phosphanylphenyl)-3,8-di(propan-2-yl)phenanthrene-1,6-diamine
• SMILES: C=Cc1c(N(c2c(P)cccc2-c2ccccc2)c2cccc3c2oc2ccccc23)cc(C(C)C)c2ccc3c(N(c4c(P)cccc4-c4ccccc4)c4cccc5c4oc4ccccc45)cc(C(C)C)c(C)c3c12
• InChI: InChI=1S/C71H58N2O2P2/c1-7-47-60(72(68-48(28-20-36-64(68)76)45-22-10-8-11-23-45)58-32-18-30-53-50-26-14-16-34-62(50)74-70(53)58)41-57(43(4)5)52-38-39-55-61(40-56(42(2)3)44(6)66(55)67(47)52)73(69-49(29-21-37-65(69)77)46-24-12-9-13-25-46)59-33-19-31-54-51-27-15-17-35-63(51)75-71(54)59/h7-43H,1,76-77H2,2-6H3
• InChIKey: KRPGOEWIYYNEKU-UHFFFAOYSA-N
• XLogP: 20.26
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1033.21
LogP ≤ 5	20.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-5-ethenyl-4-methyl-1-N,6-N-bis(2-phenyl-6-phosphanylphenyl)-3,8-di(propan-2-yl)phenanthrene-1,6-diamine?

The IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-5-ethenyl-4-methyl-1-N,6-N-bis(2-phenyl-6-phosphanylphenyl)-3,8-di(propan-2-yl)phenanthrene-1,6-diamine (CID 170212634) is 1-N,6-N-di(dibenzofuran-4-yl)-5-ethenyl-4-methyl-1-N,6-N-bis(2-phenyl-6-phosphanylphenyl)-3,8-di(propan-2-yl)phenanthrene-1,6-diamine.

What is the SMILES notation for 1-N,6-N-di(dibenzofuran-4-yl)-5-ethenyl-4-methyl-1-N,6-N-bis(2-phenyl-6-phosphanylphenyl)-3,8-di(propan-2-yl)phenanthrene-1,6-diamine?

The canonical SMILES for 1-N,6-N-di(dibenzofuran-4-yl)-5-ethenyl-4-methyl-1-N,6-N-bis(2-phenyl-6-phosphanylphenyl)-3,8-di(propan-2-yl)phenanthrene-1,6-diamine is C=Cc1c(N(c2c(P)cccc2-c2ccccc2)c2cccc3c2oc2ccccc23)cc(C(C)C)c2ccc3c(N(c4c(P)cccc4-c4ccccc4)c4cccc5c4oc4ccccc45)cc(C(C)C)c(C)c3c12.

What is the InChIKey of 1-N,6-N-di(dibenzofuran-4-yl)-5-ethenyl-4-methyl-1-N,6-N-bis(2-phenyl-6-phosphanylphenyl)-3,8-di(propan-2-yl)phenanthrene-1,6-diamine?

The InChIKey is KRPGOEWIYYNEKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H58N2O2P2/c1-7-47-60(72(68-48(28-20-36-64(68)76)45-22-10-8-11-23-45)58-32-18-30-53-50-26-14-16-34-62(50)74-70(53)58)41-57(43(4)5)52-38-39-55-61(40-56(42(2)3)44(6)66(55)67(47)52)73(69-49(29-21-37-65(69)77)46-24-12-9-13-25-46)59-33-19-31-54-51-27-15-17-35-63(51)75-71(54)59/h7-43H,1,76-77H2,2-6H3.

What are the key properties of 1-N,6-N-di(dibenzofuran-4-yl)-5-ethenyl-4-methyl-1-N,6-N-bis(2-phenyl-6-phosphanylphenyl)-3,8-di(propan-2-yl)phenanthrene-1,6-diamine?

1-N,6-N-di(dibenzofuran-4-yl)-5-ethenyl-4-methyl-1-N,6-N-bis(2-phenyl-6-phosphanylphenyl)-3,8-di(propan-2-yl)phenanthrene-1,6-diamine has a molecular weight of 1033.21 g/mol, XLogP of 20.26, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-N,6-N-di(dibenzofuran-4-yl)-5-ethenyl-4-methyl-1-N,6-N-bis(2-phenyl-6-phosphanylphenyl)-3,8-di(propan-2-yl)phenanthrene-1,6-diamine is sourced from PubChem (CID 170212634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).