22-phenyl-20-oxa-12,15,32-triazatetradecacyclo[27.15.1.14,8.16,10.132,39.02,14.03,11.015,45.016,28.019,27.021,26.031,44.033,38.043,46]octatetraconta-1(45),2,11,13,16(28),17,19(27),21(26),22,24,29,31(44),33,35,37,39(46),40,42-octadecaene-18-carbonitrile

C51H32N4O — CID 164528787

About 22-phenyl-20-oxa-12,15,32-triazatetradecacyclo[27.15.1.14,8.16,10.132,39.02,14.03,11.015,45.016,28.019,27.021,26.031,44.033,38.043,46]octatetraconta-1(45),2,11,13,16(28),17,19(27),21(26),22,24,29,31(44),33,35,37,39(46),40,42-octadecaene-18-carbonitrile

22-phenyl-20-oxa-12,15,32-triazatetradecacyclo[27.15.1.14,8.16,10.132,39.02,14.03,11.015,45.016,28.019,27.021,26.031,44.033,38.043,46]octatetraconta-1(45),2,11,13,16(28),17,19(27),21(26),22,24,29,31(44),33,35,37,39(46),40,42-octadecaene-18-carbonitrile (PubChem CID 164528787) has the molecular formula C51H32N4O and a molecular weight of 716.84 g/mol. Its IUPAC name is 22-phenyl-20-oxa-12,15,32-triazatetradecacyclo[27.15.1.14,8.16,10.132,39.02,14.03,11.015,45.016,28.019,27.021,26.031,44.033,38.043,46]octatetraconta-1(45),2,11,13,16(28),17,19(27),21(26),22,24,29,31(44),33,35,37,39(46),40,42-octadecaene-18-carbonitrile.

Molecular Properties

• Compound Name: 22-phenyl-20-oxa-12,15,32-triazatetradecacyclo[27.15.1.14,8.16,10.132,39.02,14.03,11.015,45.016,28.019,27.021,26.031,44.033,38.043,46]octatetraconta-1(45),2,11,13,16(28),17,19(27),21(26),22,24,29,31(44),33,35,37,39(46),40,42-octadecaene-18-carbonitrile
• PubChem CID: 164528787
• Molecular Formula: C51H32N4O
• Molecular Weight: 716.84 g/mol
• Exact Mass: 716.26
• IUPAC Name: 22-phenyl-20-oxa-12,15,32-triazatetradecacyclo[27.15.1.14,8.16,10.132,39.02,14.03,11.015,45.016,28.019,27.021,26.031,44.033,38.043,46]octatetraconta-1(45),2,11,13,16(28),17,19(27),21(26),22,24,29,31(44),33,35,37,39(46),40,42-octadecaene-18-carbonitrile
• SMILES: N#Cc1cc2c(c3cc4c(c5cccc6c7ccccc7n4c65)c4c5c6c(ncc5n2c34)C2CC3CC(C2)CC6C3)c2c1oc1c(-c3ccccc3)cccc12
• InChI: InChI=1S/C51H32N4O/c52-23-30-21-38-43(44-35-14-6-11-31(51(35)56-50(30)44)27-8-2-1-3-9-27)36-22-39-42(34-13-7-12-33-32-10-4-5-15-37(32)54(39)48(33)34)46-45-40(55(38)49(36)46)24-53-47-29-19-25-16-26(20-29)18-28(17-25)41(45)47/h1-15,21-22,24-26,28-29H,16-20H2
• InChIKey: KYQOLQZFVXAHJE-UHFFFAOYSA-N
• XLogP: 13.21
• TPSA: 58.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.84
LogP ≤ 5	13.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 22-phenyl-20-oxa-12,15,32-triazatetradecacyclo[27.15.1.14,8.16,10.132,39.02,14.03,11.015,45.016,28.019,27.021,26.031,44.033,38.043,46]octatetraconta-1(45),2,11,13,16(28),17,19(27),21(26),22,24,29,31(44),33,35,37,39(46),40,42-octadecaene-18-carbonitrile?

The IUPAC name of 22-phenyl-20-oxa-12,15,32-triazatetradecacyclo[27.15.1.14,8.16,10.132,39.02,14.03,11.015,45.016,28.019,27.021,26.031,44.033,38.043,46]octatetraconta-1(45),2,11,13,16(28),17,19(27),21(26),22,24,29,31(44),33,35,37,39(46),40,42-octadecaene-18-carbonitrile (CID 164528787) is 22-phenyl-20-oxa-12,15,32-triazatetradecacyclo[27.15.1.14,8.16,10.132,39.02,14.03,11.015,45.016,28.019,27.021,26.031,44.033,38.043,46]octatetraconta-1(45),2,11,13,16(28),17,19(27),21(26),22,24,29,31(44),33,35,37,39(46),40,42-octadecaene-18-carbonitrile.

What is the SMILES notation for 22-phenyl-20-oxa-12,15,32-triazatetradecacyclo[27.15.1.14,8.16,10.132,39.02,14.03,11.015,45.016,28.019,27.021,26.031,44.033,38.043,46]octatetraconta-1(45),2,11,13,16(28),17,19(27),21(26),22,24,29,31(44),33,35,37,39(46),40,42-octadecaene-18-carbonitrile?

The canonical SMILES for 22-phenyl-20-oxa-12,15,32-triazatetradecacyclo[27.15.1.14,8.16,10.132,39.02,14.03,11.015,45.016,28.019,27.021,26.031,44.033,38.043,46]octatetraconta-1(45),2,11,13,16(28),17,19(27),21(26),22,24,29,31(44),33,35,37,39(46),40,42-octadecaene-18-carbonitrile is N#Cc1cc2c(c3cc4c(c5cccc6c7ccccc7n4c65)c4c5c6c(ncc5n2c34)C2CC3CC(C2)CC6C3)c2c1oc1c(-c3ccccc3)cccc12.

What is the InChIKey of 22-phenyl-20-oxa-12,15,32-triazatetradecacyclo[27.15.1.14,8.16,10.132,39.02,14.03,11.015,45.016,28.019,27.021,26.031,44.033,38.043,46]octatetraconta-1(45),2,11,13,16(28),17,19(27),21(26),22,24,29,31(44),33,35,37,39(46),40,42-octadecaene-18-carbonitrile?

The InChIKey is KYQOLQZFVXAHJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H32N4O/c52-23-30-21-38-43(44-35-14-6-11-31(51(35)56-50(30)44)27-8-2-1-3-9-27)36-22-39-42(34-13-7-12-33-32-10-4-5-15-37(32)54(39)48(33)34)46-45-40(55(38)49(36)46)24-53-47-29-19-25-16-26(20-29)18-28(17-25)41(45)47/h1-15,21-22,24-26,28-29H,16-20H2.

What are the key properties of 22-phenyl-20-oxa-12,15,32-triazatetradecacyclo[27.15.1.14,8.16,10.132,39.02,14.03,11.015,45.016,28.019,27.021,26.031,44.033,38.043,46]octatetraconta-1(45),2,11,13,16(28),17,19(27),21(26),22,24,29,31(44),33,35,37,39(46),40,42-octadecaene-18-carbonitrile?

22-phenyl-20-oxa-12,15,32-triazatetradecacyclo[27.15.1.14,8.16,10.132,39.02,14.03,11.015,45.016,28.019,27.021,26.031,44.033,38.043,46]octatetraconta-1(45),2,11,13,16(28),17,19(27),21(26),22,24,29,31(44),33,35,37,39(46),40,42-octadecaene-18-carbonitrile has a molecular weight of 716.84 g/mol, XLogP of 13.21, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 22-phenyl-20-oxa-12,15,32-triazatetradecacyclo[27.15.1.14,8.16,10.132,39.02,14.03,11.015,45.016,28.019,27.021,26.031,44.033,38.043,46]octatetraconta-1(45),2,11,13,16(28),17,19(27),21(26),22,24,29,31(44),33,35,37,39(46),40,42-octadecaene-18-carbonitrile is sourced from PubChem (CID 164528787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).