N-dibenzofuran-2-yl-4-[dibenzofuran-2-yl-(4-methylphenyl)boranyl]-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine

C67H42BNO3 — CID 140722198

About N-dibenzofuran-2-yl-4-[dibenzofuran-2-yl-(4-methylphenyl)boranyl]-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine

N-dibenzofuran-2-yl-4-[dibenzofuran-2-yl-(4-methylphenyl)boranyl]-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine (PubChem CID 140722198) has the molecular formula C67H42BNO3 and a molecular weight of 919.89 g/mol. Its IUPAC name is N-dibenzofuran-2-yl-4-[dibenzofuran-2-yl-(4-methylphenyl)boranyl]-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine.

Molecular Properties

• Compound Name: N-dibenzofuran-2-yl-4-[dibenzofuran-2-yl-(4-methylphenyl)boranyl]-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine
• PubChem CID: 140722198
• Molecular Formula: C67H42BNO3
• Molecular Weight: 919.89 g/mol
• Exact Mass: 919.33
• IUPAC Name: N-dibenzofuran-2-yl-4-[dibenzofuran-2-yl-(4-methylphenyl)boranyl]-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine
• SMILES: Cc1ccc(B(c2ccc3oc4ccccc4c3c2)c2cc3c4cccc5c4c(cc3c3ccccc23)-c2ccc(N(c3ccc4oc6ccccc6c4c3)c3ccccc3-c3ccccc3)cc2O5)cc1
• InChI: InChI=1S/C67H42BNO3/c1-41-26-28-43(29-27-41)68(44-30-34-63-56(36-44)50-19-8-11-23-61(50)70-63)59-40-55-53-21-13-25-65-67(53)58(39-54(55)48-17-5-6-18-49(48)59)52-33-31-46(38-66(52)72-65)69(60-22-10-7-16-47(60)42-14-3-2-4-15-42)45-32-35-64-57(37-45)51-20-9-12-24-62(51)71-64/h2-40H,1H3
• InChIKey: CLRFYHIJGUXTEE-UHFFFAOYSA-N
• XLogP: 16.68
• TPSA: 38.75 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.89
LogP ≤ 5	16.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-dibenzofuran-2-yl-4-[dibenzofuran-2-yl-(4-methylphenyl)boranyl]-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine?

The IUPAC name of N-dibenzofuran-2-yl-4-[dibenzofuran-2-yl-(4-methylphenyl)boranyl]-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine (CID 140722198) is N-dibenzofuran-2-yl-4-[dibenzofuran-2-yl-(4-methylphenyl)boranyl]-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine.

What is the SMILES notation for N-dibenzofuran-2-yl-4-[dibenzofuran-2-yl-(4-methylphenyl)boranyl]-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine?

The canonical SMILES for N-dibenzofuran-2-yl-4-[dibenzofuran-2-yl-(4-methylphenyl)boranyl]-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine is Cc1ccc(B(c2ccc3oc4ccccc4c3c2)c2cc3c4cccc5c4c(cc3c3ccccc23)-c2ccc(N(c3ccc4oc6ccccc6c4c3)c3ccccc3-c3ccccc3)cc2O5)cc1.

What is the InChIKey of N-dibenzofuran-2-yl-4-[dibenzofuran-2-yl-(4-methylphenyl)boranyl]-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine?

The InChIKey is CLRFYHIJGUXTEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H42BNO3/c1-41-26-28-43(29-27-41)68(44-30-34-63-56(36-44)50-19-8-11-23-61(50)70-63)59-40-55-53-21-13-25-65-67(53)58(39-54(55)48-17-5-6-18-49(48)59)52-33-31-46(38-66(52)72-65)69(60-22-10-7-16-47(60)42-14-3-2-4-15-42)45-32-35-64-57(37-45)51-20-9-12-24-62(51)71-64/h2-40H,1H3.

What are the key properties of N-dibenzofuran-2-yl-4-[dibenzofuran-2-yl-(4-methylphenyl)boranyl]-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine?

N-dibenzofuran-2-yl-4-[dibenzofuran-2-yl-(4-methylphenyl)boranyl]-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine has a molecular weight of 919.89 g/mol, XLogP of 16.68, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-dibenzofuran-2-yl-4-[dibenzofuran-2-yl-(4-methylphenyl)boranyl]-N-(2-phenylphenyl)-20-oxahexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14(19),15,17,21,23-dodecaen-17-amine is sourced from PubChem (CID 140722198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).