22-(3-dibenzofuran-4-ylphenyl)-31-dibenzothiophen-3-yl-13-(4-methoxyphenyl)-25-pyridin-4-yl-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23(28),24,26-tetradecaene

C70H42N4O2S — CID 118473606

About 22-(3-dibenzofuran-4-ylphenyl)-31-dibenzothiophen-3-yl-13-(4-methoxyphenyl)-25-pyridin-4-yl-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23(28),24,26-tetradecaene

22-(3-dibenzofuran-4-ylphenyl)-31-dibenzothiophen-3-yl-13-(4-methoxyphenyl)-25-pyridin-4-yl-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23(28),24,26-tetradecaene (PubChem CID 118473606) has the molecular formula C70H42N4O2S and a molecular weight of 1003.20 g/mol. Its IUPAC name is 22-(3-dibenzofuran-4-ylphenyl)-31-dibenzothiophen-3-yl-13-(4-methoxyphenyl)-25-pyridin-4-yl-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23(28),24,26-tetradecaene.

Molecular Properties

• Compound Name: 22-(3-dibenzofuran-4-ylphenyl)-31-dibenzothiophen-3-yl-13-(4-methoxyphenyl)-25-pyridin-4-yl-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23(28),24,26-tetradecaene
• PubChem CID: 118473606
• Molecular Formula: C70H42N4O2S
• Molecular Weight: 1003.20 g/mol
• Exact Mass: 1002.30
• IUPAC Name: 22-(3-dibenzofuran-4-ylphenyl)-31-dibenzothiophen-3-yl-13-(4-methoxyphenyl)-25-pyridin-4-yl-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23(28),24,26-tetradecaene
• SMILES: COc1ccc(-n2c3ccc4c5ccc6c(c7ccc(-c8ccncc8)cc7n6-c6cccc(-c7cccc8c7oc7ccccc78)c6)c5n(-c5ccc6c(c5)sc5ccccc56)c4c3c3ccc4ccccc4c32)cc1
• InChI: InChI=1S/C70H42N4O2S/c1-75-48-25-22-45(23-26-48)73-60-33-31-55-54-30-32-59-65(68(54)74(47-24-29-53-52-15-5-7-19-63(52)77-64(53)40-47)69(55)66(60)58-28-20-42-10-2-3-13-49(42)67(58)73)57-27-21-43(41-34-36-71-37-35-41)39-61(57)72(59)46-12-8-11-44(38-46)50-16-9-17-56-51-14-4-6-18-62(51)76-70(50)56/h2-40H,1H3
• InChIKey: QDDVCHPTHBHCRY-UHFFFAOYSA-N
• XLogP: 19.14
• TPSA: 50.05 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.20
LogP ≤ 5	19.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 22-(3-dibenzofuran-4-ylphenyl)-31-dibenzothiophen-3-yl-13-(4-methoxyphenyl)-25-pyridin-4-yl-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23(28),24,26-tetradecaene?

The IUPAC name of 22-(3-dibenzofuran-4-ylphenyl)-31-dibenzothiophen-3-yl-13-(4-methoxyphenyl)-25-pyridin-4-yl-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23(28),24,26-tetradecaene (CID 118473606) is 22-(3-dibenzofuran-4-ylphenyl)-31-dibenzothiophen-3-yl-13-(4-methoxyphenyl)-25-pyridin-4-yl-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23(28),24,26-tetradecaene.

What is the SMILES notation for 22-(3-dibenzofuran-4-ylphenyl)-31-dibenzothiophen-3-yl-13-(4-methoxyphenyl)-25-pyridin-4-yl-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23(28),24,26-tetradecaene?

The canonical SMILES for 22-(3-dibenzofuran-4-ylphenyl)-31-dibenzothiophen-3-yl-13-(4-methoxyphenyl)-25-pyridin-4-yl-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23(28),24,26-tetradecaene is COc1ccc(-n2c3ccc4c5ccc6c(c7ccc(-c8ccncc8)cc7n6-c6cccc(-c7cccc8c7oc7ccccc78)c6)c5n(-c5ccc6c(c5)sc5ccccc56)c4c3c3ccc4ccccc4c32)cc1.

What is the InChIKey of 22-(3-dibenzofuran-4-ylphenyl)-31-dibenzothiophen-3-yl-13-(4-methoxyphenyl)-25-pyridin-4-yl-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23(28),24,26-tetradecaene?

The InChIKey is QDDVCHPTHBHCRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H42N4O2S/c1-75-48-25-22-45(23-26-48)73-60-33-31-55-54-30-32-59-65(68(54)74(47-24-29-53-52-15-5-7-19-63(52)77-64(53)40-47)69(55)66(60)58-28-20-42-10-2-3-13-49(42)67(58)73)57-27-21-43(41-34-36-71-37-35-41)39-61(57)72(59)46-12-8-11-44(38-46)50-16-9-17-56-51-14-4-6-18-62(51)76-70(50)56/h2-40H,1H3.

What are the key properties of 22-(3-dibenzofuran-4-ylphenyl)-31-dibenzothiophen-3-yl-13-(4-methoxyphenyl)-25-pyridin-4-yl-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23(28),24,26-tetradecaene?

22-(3-dibenzofuran-4-ylphenyl)-31-dibenzothiophen-3-yl-13-(4-methoxyphenyl)-25-pyridin-4-yl-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23(28),24,26-tetradecaene has a molecular weight of 1003.20 g/mol, XLogP of 19.14, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(3-dibenzofuran-4-ylphenyl)-31-dibenzothiophen-3-yl-13-(4-methoxyphenyl)-25-pyridin-4-yl-13,22,31-triazaoctacyclo[15.14.0.02,14.03,12.06,11.018,30.021,29.023,28]hentriaconta-1(17),2(14),3(12),4,6,8,10,15,18(30),19,21(29),23(28),24,26-tetradecaene is sourced from PubChem (CID 118473606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).