15-(18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

C46H26N4O — CID 129297992

About 15-(18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene

15-(18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (PubChem CID 129297992) has the molecular formula C46H26N4O and a molecular weight of 650.74 g/mol. Its IUPAC name is 15-(18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

Molecular Properties

• Compound Name: 15-(18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
• PubChem CID: 129297992
• Molecular Formula: C46H26N4O
• Molecular Weight: 650.74 g/mol
• Exact Mass: 650.21
• IUPAC Name: 15-(18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
• SMILES: c1ccc(-n2c3cc4c(cc3c3c5ccccc5ccc32)c2c3ccccc3ccc2n4-c2nc3c4c(cccc4n2)Oc2ccccc2-3)cc1
• InChI: InChI=1S/C46H26N4O/c1-2-13-29(14-3-1)49-36-23-21-27-11-4-6-15-30(27)42(36)33-25-34-39(26-38(33)49)50(37-24-22-28-12-5-7-16-31(28)43(34)37)46-47-35-18-10-20-41-44(35)45(48-46)32-17-8-9-19-40(32)51-41/h1-26H
• InChIKey: DPTOSINUZMUSNX-UHFFFAOYSA-N
• XLogP: 11.90
• TPSA: 44.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.74
LogP ≤ 5	11.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 15-(18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The IUPAC name of 15-(18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene (CID 129297992) is 15-(18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene.

What is the SMILES notation for 15-(18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The canonical SMILES for 15-(18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is c1ccc(-n2c3cc4c(cc3c3c5ccccc5ccc32)c2c3ccccc3ccc2n4-c2nc3c4c(cccc4n2)Oc2ccccc2-3)cc1.

What is the InChIKey of 15-(18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

The InChIKey is DPTOSINUZMUSNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26N4O/c1-2-13-29(14-3-1)49-36-23-21-27-11-4-6-15-30(27)42(36)33-25-34-39(26-38(33)49)50(37-24-22-28-12-5-7-16-31(28)43(34)37)46-47-35-18-10-20-41-44(35)45(48-46)32-17-8-9-19-40(32)51-41/h1-26H.

What are the key properties of 15-(18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene?

15-(18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene has a molecular weight of 650.74 g/mol, XLogP of 11.90, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(18-phenyl-14,18-diazaheptacyclo[15.11.0.03,15.04,13.05,10.019,28.022,27]octacosa-1,3(15),4(13),5,7,9,11,16,19(28),20,22,24,26-tridecaen-14-yl)-8-oxa-14,16-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene is sourced from PubChem (CID 129297992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).