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

C83H66N2O2P2 — CID 170212549

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

1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,4-diphenyl-6-phosphanylphenyl)-5-ethenyl-4-methyl-3,8-di(propan-2-yl)phenanthrene-1,6-diamine (PubChem CID 170212549) has the molecular formula C83H66N2O2P2 and a molecular weight of 1185.40 g/mol. Its IUPAC name is 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,4-diphenyl-6-phosphanylphenyl)-5-ethenyl-4-methyl-3,8-di(propan-2-yl)phenanthrene-1,6-diamine.

Molecular Properties

• Compound Name: 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,4-diphenyl-6-phosphanylphenyl)-5-ethenyl-4-methyl-3,8-di(propan-2-yl)phenanthrene-1,6-diamine
• PubChem CID: 170212549
• Molecular Formula: C83H66N2O2P2
• Molecular Weight: 1185.40 g/mol
• Exact Mass: 1184.46
• IUPAC Name: 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,4-diphenyl-6-phosphanylphenyl)-5-ethenyl-4-methyl-3,8-di(propan-2-yl)phenanthrene-1,6-diamine
• SMILES: C=Cc1c(N(c2c(P)cc(-c3ccccc3)cc2-c2ccccc2)c2cccc3c2oc2ccccc23)cc(C(C)C)c2ccc3c(N(c4c(P)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4oc4ccccc45)cc(C(C)C)c(C)c3c12
• InChI: InChI=1S/C83H66N2O2P2/c1-7-59-72(84(70-38-24-36-63-60-34-20-22-40-74(60)86-82(63)70)80-68(55-30-16-10-17-31-55)44-57(46-76(80)88)53-26-12-8-13-27-53)49-67(51(4)5)62-42-43-65-73(48-66(50(2)3)52(6)78(65)79(59)62)85(71-39-25-37-64-61-35-21-23-41-75(61)87-83(64)71)81-69(56-32-18-11-19-33-56)45-58(47-77(81)89)54-28-14-9-15-29-54/h7-51H,1,88-89H2,2-6H3
• InChIKey: PQLDFQGQWUDSFR-UHFFFAOYSA-N
• XLogP: 23.60
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1185.40
LogP ≤ 5	23.60
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)-1-N,6-N-bis(2,4-diphenyl-6-phosphanylphenyl)-5-ethenyl-4-methyl-3,8-di(propan-2-yl)phenanthrene-1,6-diamine?

The IUPAC name of 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,4-diphenyl-6-phosphanylphenyl)-5-ethenyl-4-methyl-3,8-di(propan-2-yl)phenanthrene-1,6-diamine (CID 170212549) is 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,4-diphenyl-6-phosphanylphenyl)-5-ethenyl-4-methyl-3,8-di(propan-2-yl)phenanthrene-1,6-diamine.

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

The canonical SMILES for 1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,4-diphenyl-6-phosphanylphenyl)-5-ethenyl-4-methyl-3,8-di(propan-2-yl)phenanthrene-1,6-diamine is C=Cc1c(N(c2c(P)cc(-c3ccccc3)cc2-c2ccccc2)c2cccc3c2oc2ccccc23)cc(C(C)C)c2ccc3c(N(c4c(P)cc(-c5ccccc5)cc4-c4ccccc4)c4cccc5c4oc4ccccc45)cc(C(C)C)c(C)c3c12.

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

The InChIKey is PQLDFQGQWUDSFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H66N2O2P2/c1-7-59-72(84(70-38-24-36-63-60-34-20-22-40-74(60)86-82(63)70)80-68(55-30-16-10-17-31-55)44-57(46-76(80)88)53-26-12-8-13-27-53)49-67(51(4)5)62-42-43-65-73(48-66(50(2)3)52(6)78(65)79(59)62)85(71-39-25-37-64-61-35-21-23-41-75(61)87-83(64)71)81-69(56-32-18-11-19-33-56)45-58(47-77(81)89)54-28-14-9-15-29-54/h7-51H,1,88-89H2,2-6H3.

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

1-N,6-N-di(dibenzofuran-4-yl)-1-N,6-N-bis(2,4-diphenyl-6-phosphanylphenyl)-5-ethenyl-4-methyl-3,8-di(propan-2-yl)phenanthrene-1,6-diamine has a molecular weight of 1185.40 g/mol, XLogP of 23.60, 13 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)-1-N,6-N-bis(2,4-diphenyl-6-phosphanylphenyl)-5-ethenyl-4-methyl-3,8-di(propan-2-yl)phenanthrene-1,6-diamine is sourced from PubChem (CID 170212549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).