N-[[1-(3,4-dihydronaphtho[2,3-b][1]benzofuran-1-yl)-6-methyl-2-(2-methylprop-1-enyl)-5-[(Z)-pent-1-enyl]-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-1,4-azaborinin-3-yl]methyl]-4-ethyl-5-(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-amine

C60H73BN2O2 — CID 167383921

About N-[[1-(3,4-dihydronaphtho[2,3-b][1]benzofuran-1-yl)-6-methyl-2-(2-methylprop-1-enyl)-5-[(Z)-pent-1-enyl]-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-1,4-azaborinin-3-yl]methyl]-4-ethyl-5-(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-amine

N-[[1-(3,4-dihydronaphtho[2,3-b][1]benzofuran-1-yl)-6-methyl-2-(2-methylprop-1-enyl)-5-[(Z)-pent-1-enyl]-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-1,4-azaborinin-3-yl]methyl]-4-ethyl-5-(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-amine (PubChem CID 167383921) has the molecular formula C60H73BN2O2 and a molecular weight of 865.07 g/mol. Its IUPAC name is N-[[1-(3,4-dihydronaphtho[2,3-b][1]benzofuran-1-yl)-6-methyl-2-(2-methylprop-1-enyl)-5-[(Z)-pent-1-enyl]-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-1,4-azaborinin-3-yl]methyl]-4-ethyl-5-(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-amine.

Molecular Properties

• Compound Name: N-[[1-(3,4-dihydronaphtho[2,3-b][1]benzofuran-1-yl)-6-methyl-2-(2-methylprop-1-enyl)-5-[(Z)-pent-1-enyl]-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-1,4-azaborinin-3-yl]methyl]-4-ethyl-5-(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-amine
• PubChem CID: 167383921
• Molecular Formula: C60H73BN2O2
• Molecular Weight: 865.07 g/mol
• Exact Mass: 864.58
• IUPAC Name: N-[[1-(3,4-dihydronaphtho[2,3-b][1]benzofuran-1-yl)-6-methyl-2-(2-methylprop-1-enyl)-5-[(Z)-pent-1-enyl]-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-1,4-azaborinin-3-yl]methyl]-4-ethyl-5-(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-amine
• SMILES: CCC/C=C\C1=C(C)N(C2=CCCc3oc4cc5ccccc5cc4c32)C(C=C(C)C)=C(CNC2C=CC(CC)=C(C(C)(C)CC)C2)B1c1cc2cc3c(cc2o1)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C60H73BN2O2/c1-13-16-17-23-49-39(6)63(51-24-20-25-53-57(51)45-31-41-21-18-19-22-42(41)33-55(45)64-53)52(30-38(4)5)50(37-62-44-27-26-40(14-2)46(35-44)58(7,8)15-3)61(49)56-34-43-32-47-48(36-54(43)65-56)60(11,12)29-28-59(47,9)10/h17-19,21-24,26-27,30-34,36,44,62H,13-16,20,25,28-29,35,37H2,1-12H3/b23-17-
• InChIKey: ITZJKKWUOMIQOY-QJOMJCCJSA-N
• XLogP: 15.68
• TPSA: 41.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	865.07
LogP ≤ 5	15.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-(3,4-dihydronaphtho[2,3-b][1]benzofuran-1-yl)-6-methyl-2-(2-methylprop-1-enyl)-5-[(Z)-pent-1-enyl]-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-1,4-azaborinin-3-yl]methyl]-4-ethyl-5-(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-amine?

The IUPAC name of N-[[1-(3,4-dihydronaphtho[2,3-b][1]benzofuran-1-yl)-6-methyl-2-(2-methylprop-1-enyl)-5-[(Z)-pent-1-enyl]-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-1,4-azaborinin-3-yl]methyl]-4-ethyl-5-(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-amine (CID 167383921) is N-[[1-(3,4-dihydronaphtho[2,3-b][1]benzofuran-1-yl)-6-methyl-2-(2-methylprop-1-enyl)-5-[(Z)-pent-1-enyl]-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-1,4-azaborinin-3-yl]methyl]-4-ethyl-5-(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-amine.

What is the SMILES notation for N-[[1-(3,4-dihydronaphtho[2,3-b][1]benzofuran-1-yl)-6-methyl-2-(2-methylprop-1-enyl)-5-[(Z)-pent-1-enyl]-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-1,4-azaborinin-3-yl]methyl]-4-ethyl-5-(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-amine?

The canonical SMILES for N-[[1-(3,4-dihydronaphtho[2,3-b][1]benzofuran-1-yl)-6-methyl-2-(2-methylprop-1-enyl)-5-[(Z)-pent-1-enyl]-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-1,4-azaborinin-3-yl]methyl]-4-ethyl-5-(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-amine is CCC/C=C\C1=C(C)N(C2=CCCc3oc4cc5ccccc5cc4c32)C(C=C(C)C)=C(CNC2C=CC(CC)=C(C(C)(C)CC)C2)B1c1cc2cc3c(cc2o1)C(C)(C)CCC3(C)C.

What is the InChIKey of N-[[1-(3,4-dihydronaphtho[2,3-b][1]benzofuran-1-yl)-6-methyl-2-(2-methylprop-1-enyl)-5-[(Z)-pent-1-enyl]-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-1,4-azaborinin-3-yl]methyl]-4-ethyl-5-(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-amine?

The InChIKey is ITZJKKWUOMIQOY-QJOMJCCJSA-N. The full InChI is InChI=1S/C60H73BN2O2/c1-13-16-17-23-49-39(6)63(51-24-20-25-53-57(51)45-31-41-21-18-19-22-42(41)33-55(45)64-53)52(30-38(4)5)50(37-62-44-27-26-40(14-2)46(35-44)58(7,8)15-3)61(49)56-34-43-32-47-48(36-54(43)65-56)60(11,12)29-28-59(47,9)10/h17-19,21-24,26-27,30-34,36,44,62H,13-16,20,25,28-29,35,37H2,1-12H3/b23-17-.

What are the key properties of N-[[1-(3,4-dihydronaphtho[2,3-b][1]benzofuran-1-yl)-6-methyl-2-(2-methylprop-1-enyl)-5-[(Z)-pent-1-enyl]-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-1,4-azaborinin-3-yl]methyl]-4-ethyl-5-(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-amine?

N-[[1-(3,4-dihydronaphtho[2,3-b][1]benzofuran-1-yl)-6-methyl-2-(2-methylprop-1-enyl)-5-[(Z)-pent-1-enyl]-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-1,4-azaborinin-3-yl]methyl]-4-ethyl-5-(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-amine has a molecular weight of 865.07 g/mol, XLogP of 15.68, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-(3,4-dihydronaphtho[2,3-b][1]benzofuran-1-yl)-6-methyl-2-(2-methylprop-1-enyl)-5-[(Z)-pent-1-enyl]-4-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-2-yl)-1,4-azaborinin-3-yl]methyl]-4-ethyl-5-(2-methylbutan-2-yl)cyclohexa-2,4-dien-1-amine is sourced from PubChem (CID 167383921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).