6-(21-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-14-yl)-27-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3(8),4,6,9,11,13,15,18,20(28),21,23,25-tridecaene

C50H26N4O2 — CID 146513016

About 6-(21-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-14-yl)-27-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3(8),4,6,9,11,13,15,18,20(28),21,23,25-tridecaene

6-(21-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-14-yl)-27-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3(8),4,6,9,11,13,15,18,20(28),21,23,25-tridecaene (PubChem CID 146513016) has the molecular formula C50H26N4O2 and a molecular weight of 714.78 g/mol. Its IUPAC name is 6-(21-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-14-yl)-27-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3(8),4,6,9,11,13,15,18,20(28),21,23,25-tridecaene.

Molecular Properties

• Compound Name: 6-(21-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-14-yl)-27-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3(8),4,6,9,11,13,15,18,20(28),21,23,25-tridecaene
• PubChem CID: 146513016
• Molecular Formula: C50H26N4O2
• Molecular Weight: 714.78 g/mol
• Exact Mass: 714.21
• IUPAC Name: 6-(21-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-14-yl)-27-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3(8),4,6,9,11,13,15,18,20(28),21,23,25-tridecaene
• SMILES: c1ccc2c(c1)nc1c3ccc(-c4ccc5c(c4)nc4c6ccccc6c6ccc7c8ccccc8oc7c6n54)cc3c3ccc4oc5ccccc5c4c3n21
• InChI: InChI=1S/C50H26N4O2/c1-2-11-34-29(9-1)31-20-21-33-30-10-3-7-15-42(30)56-48(33)47(31)54-41-23-18-28(26-39(41)52-49(34)54)27-17-19-35-37(25-27)32-22-24-44-45(36-12-4-8-16-43(36)55-44)46(32)53-40-14-6-5-13-38(40)51-50(35)53/h1-26H
• InChIKey: HOEUJAIBUMFSSU-UHFFFAOYSA-N
• XLogP: 13.37
• TPSA: 60.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.78
LogP ≤ 5	13.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(21-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-14-yl)-27-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3(8),4,6,9,11,13,15,18,20(28),21,23,25-tridecaene?

The IUPAC name of 6-(21-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-14-yl)-27-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3(8),4,6,9,11,13,15,18,20(28),21,23,25-tridecaene (CID 146513016) is 6-(21-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-14-yl)-27-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3(8),4,6,9,11,13,15,18,20(28),21,23,25-tridecaene.

What is the SMILES notation for 6-(21-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-14-yl)-27-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3(8),4,6,9,11,13,15,18,20(28),21,23,25-tridecaene?

The canonical SMILES for 6-(21-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-14-yl)-27-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3(8),4,6,9,11,13,15,18,20(28),21,23,25-tridecaene is c1ccc2c(c1)nc1c3ccc(-c4ccc5c(c4)nc4c6ccccc6c6ccc7c8ccccc8oc7c6n54)cc3c3ccc4oc5ccccc5c4c3n21.

What is the InChIKey of 6-(21-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-14-yl)-27-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3(8),4,6,9,11,13,15,18,20(28),21,23,25-tridecaene?

The InChIKey is HOEUJAIBUMFSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H26N4O2/c1-2-11-34-29(9-1)31-20-21-33-30-10-3-7-15-42(30)56-48(33)47(31)54-41-23-18-28(26-39(41)52-49(34)54)27-17-19-35-37(25-27)32-22-24-44-45(36-12-4-8-16-43(36)55-44)46(32)53-40-14-6-5-13-38(40)51-50(35)53/h1-26H.

What are the key properties of 6-(21-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-14-yl)-27-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3(8),4,6,9,11,13,15,18,20(28),21,23,25-tridecaene?

6-(21-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-14-yl)-27-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3(8),4,6,9,11,13,15,18,20(28),21,23,25-tridecaene has a molecular weight of 714.78 g/mol, XLogP of 13.37, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(21-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,27]octacosa-1(17),3,5,7,9,11(16),12,14,18,20(28),22,24,26-tridecaen-14-yl)-27-oxa-2,9-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.021,26]octacosa-1(17),3(8),4,6,9,11,13,15,18,20(28),21,23,25-tridecaene is sourced from PubChem (CID 146513016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).