N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-(4-dibenzofuran-3-ylphenyl)-4-triphenylen-2-ylaniline

C66H40N2O — CID 118180041

About N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-(4-dibenzofuran-3-ylphenyl)-4-triphenylen-2-ylaniline

N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-(4-dibenzofuran-3-ylphenyl)-4-triphenylen-2-ylaniline (PubChem CID 118180041) has the molecular formula C66H40N2O and a molecular weight of 877.06 g/mol. Its IUPAC name is N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-(4-dibenzofuran-3-ylphenyl)-4-triphenylen-2-ylaniline.

Molecular Properties

• Compound Name: N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-(4-dibenzofuran-3-ylphenyl)-4-triphenylen-2-ylaniline
• PubChem CID: 118180041
• Molecular Formula: C66H40N2O
• Molecular Weight: 877.06 g/mol
• Exact Mass: 876.31
• IUPAC Name: N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-(4-dibenzofuran-3-ylphenyl)-4-triphenylen-2-ylaniline
• SMILES: c1ccc2c(c1)oc1cc(-c3ccc(N(c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)c4ccc(-c5ccc6c7cccc8c9ccccc9n(c6c5)c87)cc4)cc3)ccc12
• InChI: InChI=1S/C66H40N2O/c1-2-12-52-50(10-1)51-11-3-4-13-53(51)61-38-44(26-35-54(52)61)41-20-29-47(30-21-41)67(49-33-24-43(25-34-49)46-28-37-58-57-15-6-8-19-64(57)69-65(58)40-46)48-31-22-42(23-32-48)45-27-36-56-60-17-9-16-59-55-14-5-7-18-62(55)68(66(59)60)63(56)39-45/h1-40H
• InChIKey: LWRXXIRGLRREIR-UHFFFAOYSA-N
• XLogP: 18.67
• TPSA: 20.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	877.06
LogP ≤ 5	18.67
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-(4-dibenzofuran-3-ylphenyl)-4-triphenylen-2-ylaniline?

The IUPAC name of N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-(4-dibenzofuran-3-ylphenyl)-4-triphenylen-2-ylaniline (CID 118180041) is N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-(4-dibenzofuran-3-ylphenyl)-4-triphenylen-2-ylaniline.

What is the SMILES notation for N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-(4-dibenzofuran-3-ylphenyl)-4-triphenylen-2-ylaniline?

The canonical SMILES for N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-(4-dibenzofuran-3-ylphenyl)-4-triphenylen-2-ylaniline is c1ccc2c(c1)oc1cc(-c3ccc(N(c4ccc(-c5ccc6c7ccccc7c7ccccc7c6c5)cc4)c4ccc(-c5ccc6c7cccc8c9ccccc9n(c6c5)c87)cc4)cc3)ccc12.

What is the InChIKey of N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-(4-dibenzofuran-3-ylphenyl)-4-triphenylen-2-ylaniline?

The InChIKey is LWRXXIRGLRREIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H40N2O/c1-2-12-52-50(10-1)51-11-3-4-13-53(51)61-38-44(26-35-54(52)61)41-20-29-47(30-21-41)67(49-33-24-43(25-34-49)46-28-37-58-57-15-6-8-19-64(57)69-65(58)40-46)48-31-22-42(23-32-48)45-27-36-56-60-17-9-16-59-55-14-5-7-18-62(55)68(66(59)60)63(56)39-45/h1-40H.

What are the key properties of N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-(4-dibenzofuran-3-ylphenyl)-4-triphenylen-2-ylaniline?

N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-(4-dibenzofuran-3-ylphenyl)-4-triphenylen-2-ylaniline has a molecular weight of 877.06 g/mol, XLogP of 18.67, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-4-yl)phenyl]-N-(4-dibenzofuran-3-ylphenyl)-4-triphenylen-2-ylaniline is sourced from PubChem (CID 118180041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).