N-[3-[22-[3-(N-dibenzofuran-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzofuran-4-amine;N-[3-[22-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine

C160H98N6O2S2 — CID 161160579

About N-[3-[22-[3-(N-dibenzofuran-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzofuran-4-amine;N-[3-[22-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine

N-[3-[22-[3-(N-dibenzofuran-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzofuran-4-amine;N-[3-[22-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine (PubChem CID 161160579) has the molecular formula C160H98N6O2S2 and a molecular weight of 2200.72 g/mol. Its IUPAC name is N-[3-[22-[3-(N-dibenzofuran-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzofuran-4-amine;N-[3-[22-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine.

Molecular Properties

• Compound Name: N-[3-[22-[3-(N-dibenzofuran-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzofuran-4-amine;N-[3-[22-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine
• PubChem CID: 161160579
• Molecular Formula: C160H98N6O2S2
• Molecular Weight: 2200.72 g/mol
• Exact Mass: 2198.72
• IUPAC Name: N-[3-[22-[3-(N-dibenzofuran-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzofuran-4-amine;N-[3-[22-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine
• SMILES: c1ccc(-c2cc3c4cc5ccc(-c6cccc(N(c7ccccc7)c7cccc8c7oc7ccccc78)c6)cc5cc4n4c5cc6cc(-c7cccc(N(c8ccccc8)c8cccc9c8oc8ccccc89)c7)ccc6cc5c(c2)c34)cc1.c1ccc(-c2cc3c4cc5ccc(-c6cccc(N(c7ccccc7)c7cccc8c7sc7ccccc78)c6)cc5cc4n4c5cc6cc(-c7cccc(N(c8ccccc8)c8cccc9c8sc8ccccc89)c7)ccc6cc5c(c2)c34)cc1
• InChI: InChI=1S/C80H49N3O2.C80H49N3S2/c2*1-4-18-50(19-5-1)59-46-70-68-44-55-38-36-53(51-20-14-26-62(42-51)81(60-22-6-2-7-23-60)72-32-16-30-66-64-28-10-12-34-76(64)84-79(66)72)40-57(55)48-74(68)83-75-49-58-41-54(37-39-56(58)45-69(75)71(47-59)78(70)83)52-21-15-27-63(43-52)82(61-24-8-3-9-25-61)73-33-17-31-67-65-29-11-13-35-77(65)85-80(67)73/h2*1-49H
• InChIKey: UPWCVWISVSVOIG-UHFFFAOYSA-N
• XLogP: 46.70
• TPSA: 48.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 18
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2200.72
LogP ≤ 5	46.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[3-[22-[3-(N-dibenzofuran-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzofuran-4-amine;N-[3-[22-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine?

The IUPAC name of N-[3-[22-[3-(N-dibenzofuran-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzofuran-4-amine;N-[3-[22-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine (CID 161160579) is N-[3-[22-[3-(N-dibenzofuran-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzofuran-4-amine;N-[3-[22-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine.

What is the SMILES notation for N-[3-[22-[3-(N-dibenzofuran-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzofuran-4-amine;N-[3-[22-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine?

The canonical SMILES for N-[3-[22-[3-(N-dibenzofuran-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzofuran-4-amine;N-[3-[22-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine is c1ccc(-c2cc3c4cc5ccc(-c6cccc(N(c7ccccc7)c7cccc8c7oc7ccccc78)c6)cc5cc4n4c5cc6cc(-c7cccc(N(c8ccccc8)c8cccc9c8oc8ccccc89)c7)ccc6cc5c(c2)c34)cc1.c1ccc(-c2cc3c4cc5ccc(-c6cccc(N(c7ccccc7)c7cccc8c7sc7ccccc78)c6)cc5cc4n4c5cc6cc(-c7cccc(N(c8ccccc8)c8cccc9c8sc8ccccc89)c7)ccc6cc5c(c2)c34)cc1.

What is the InChIKey of N-[3-[22-[3-(N-dibenzofuran-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzofuran-4-amine;N-[3-[22-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine?

The InChIKey is UPWCVWISVSVOIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C80H49N3O2.C80H49N3S2/c2*1-4-18-50(19-5-1)59-46-70-68-44-55-38-36-53(51-20-14-26-62(42-51)81(60-22-6-2-7-23-60)72-32-16-30-66-64-28-10-12-34-76(64)84-79(66)72)40-57(55)48-74(68)83-75-49-58-41-54(37-39-56(58)45-69(75)71(47-59)78(70)83)52-21-15-27-63(43-52)82(61-24-8-3-9-25-61)73-33-17-31-67-65-29-11-13-35-77(65)85-80(67)73/h2*1-49H.

What are the key properties of N-[3-[22-[3-(N-dibenzofuran-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzofuran-4-amine;N-[3-[22-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine?

N-[3-[22-[3-(N-dibenzofuran-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzofuran-4-amine;N-[3-[22-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine has a molecular weight of 2200.72 g/mol, XLogP of 46.70, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[22-[3-(N-dibenzofuran-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzofuran-4-amine;N-[3-[22-[3-(N-dibenzothiophen-4-ylanilino)phenyl]-14-phenyl-1-azaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-2(11),3,5,7,9,12,14,16(27),17(26),18,20,22,24-tridecaen-6-yl]phenyl]-N-phenyldibenzothiophen-4-amine is sourced from PubChem (CID 161160579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).