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-3-yl)phenyl]-4-[2-ethenyl-3-[(Z)-prop-1-enyl]-4,5-dihydro-1-benzofuran-7-yl]-N-(4-phenylphenyl)aniline

C55H40N2O — CID 145354548

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-3-yl)phenyl]-4-[2-ethenyl-3-[(Z)-prop-1-enyl]-4,5-dihydro-1-benzofuran-7-yl]-N-(4-phenylphenyl)aniline

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-3-yl)phenyl]-4-[2-ethenyl-3-[(Z)-prop-1-enyl]-4,5-dihydro-1-benzofuran-7-yl]-N-(4-phenylphenyl)aniline (PubChem CID 145354548) has the molecular formula C55H40N2O and a molecular weight of 744.94 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-3-yl)phenyl]-4-[2-ethenyl-3-[(Z)-prop-1-enyl]-4,5-dihydro-1-benzofuran-7-yl]-N-(4-phenylphenyl)aniline.

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-3-yl)phenyl]-4-[2-ethenyl-3-[(Z)-prop-1-enyl]-4,5-dihydro-1-benzofuran-7-yl]-N-(4-phenylphenyl)aniline
• PubChem CID: 145354548
• Molecular Formula: C55H40N2O
• Molecular Weight: 744.94 g/mol
• Exact Mass: 744.31
• 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-3-yl)phenyl]-4-[2-ethenyl-3-[(Z)-prop-1-enyl]-4,5-dihydro-1-benzofuran-7-yl]-N-(4-phenylphenyl)aniline
• SMILES: C=Cc1oc2c(c1/C=C\C)CCC=C2c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cccc4c5cccc6c7ccccc7n(c34)c65)cc2)cc1
• InChI: InChI=1S/C55H40N2O/c1-3-13-46-50-22-11-18-44(55(50)58-52(46)4-2)39-28-34-42(35-29-39)56(40-30-24-37(25-31-40)36-14-6-5-7-15-36)41-32-26-38(27-33-41)43-17-10-20-48-49-21-12-19-47-45-16-8-9-23-51(45)57(53(43)48)54(47)49/h3-10,12-21,23-35H,2,11,22H2,1H3/b13-3-
• InChIKey: MJFLSMQWVXPIGU-DXNYSGJVSA-N
• XLogP: 15.29
• TPSA: 20.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.94
LogP ≤ 5	15.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-3-yl)phenyl]-4-[2-ethenyl-3-[(Z)-prop-1-enyl]-4,5-dihydro-1-benzofuran-7-yl]-N-(4-phenylphenyl)aniline?

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-3-yl)phenyl]-4-[2-ethenyl-3-[(Z)-prop-1-enyl]-4,5-dihydro-1-benzofuran-7-yl]-N-(4-phenylphenyl)aniline (CID 145354548) 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-3-yl)phenyl]-4-[2-ethenyl-3-[(Z)-prop-1-enyl]-4,5-dihydro-1-benzofuran-7-yl]-N-(4-phenylphenyl)aniline.

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-3-yl)phenyl]-4-[2-ethenyl-3-[(Z)-prop-1-enyl]-4,5-dihydro-1-benzofuran-7-yl]-N-(4-phenylphenyl)aniline?

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-3-yl)phenyl]-4-[2-ethenyl-3-[(Z)-prop-1-enyl]-4,5-dihydro-1-benzofuran-7-yl]-N-(4-phenylphenyl)aniline is C=Cc1oc2c(c1/C=C\C)CCC=C2c1ccc(N(c2ccc(-c3ccccc3)cc2)c2ccc(-c3cccc4c5cccc6c7ccccc7n(c34)c65)cc2)cc1.

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-3-yl)phenyl]-4-[2-ethenyl-3-[(Z)-prop-1-enyl]-4,5-dihydro-1-benzofuran-7-yl]-N-(4-phenylphenyl)aniline?

The InChIKey is MJFLSMQWVXPIGU-DXNYSGJVSA-N. The full InChI is InChI=1S/C55H40N2O/c1-3-13-46-50-22-11-18-44(55(50)58-52(46)4-2)39-28-34-42(35-29-39)56(40-30-24-37(25-31-40)36-14-6-5-7-15-36)41-32-26-38(27-33-41)43-17-10-20-48-49-21-12-19-47-45-16-8-9-23-51(45)57(53(43)48)54(47)49/h3-10,12-21,23-35H,2,11,22H2,1H3/b13-3-.

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-3-yl)phenyl]-4-[2-ethenyl-3-[(Z)-prop-1-enyl]-4,5-dihydro-1-benzofuran-7-yl]-N-(4-phenylphenyl)aniline?

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-3-yl)phenyl]-4-[2-ethenyl-3-[(Z)-prop-1-enyl]-4,5-dihydro-1-benzofuran-7-yl]-N-(4-phenylphenyl)aniline has a molecular weight of 744.94 g/mol, XLogP of 15.29, 8 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-3-yl)phenyl]-4-[2-ethenyl-3-[(Z)-prop-1-enyl]-4,5-dihydro-1-benzofuran-7-yl]-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 145354548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).