5-[2-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaen-5-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaene

C48H36N2O2 — CID 88535549

About 5-[2-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaen-5-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaene

5-[2-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaen-5-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaene (PubChem CID 88535549) has the molecular formula C48H36N2O2 and a molecular weight of 672.83 g/mol. Its IUPAC name is 5-[2-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaen-5-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaene.

Molecular Properties

• Compound Name: 5-[2-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaen-5-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaene
• PubChem CID: 88535549
• Molecular Formula: C48H36N2O2
• Molecular Weight: 672.83 g/mol
• Exact Mass: 672.28
• IUPAC Name: 5-[2-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaen-5-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaene
• SMILES: C1=CC(C2=CC3c4cccc5c4N(c4ccccc4O5)C3C=C2)=C(C2=C(C3=CC4c5cccc6c5N(c5ccccc5O6)C4C=C3)C=CCC2)CC1
• InChI: InChI=1S/C48H36N2O2/c1-3-13-33(31(11-1)29-23-25-39-37(27-29)35-15-9-21-45-47(35)49(39)41-17-5-7-19-43(41)51-45)34-14-4-2-12-32(34)30-24-26-40-38(28-30)36-16-10-22-46-48(36)50(40)42-18-6-8-20-44(42)52-46/h1-2,5-12,15-28,37-40H,3-4,13-14H2
• InChIKey: RTHAANQMSIHDNA-UHFFFAOYSA-N
• XLogP: 12.09
• TPSA: 24.94 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.83
LogP ≤ 5	12.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaen-5-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaene?

The IUPAC name of 5-[2-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaen-5-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaene (CID 88535549) is 5-[2-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaen-5-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaene.

What is the SMILES notation for 5-[2-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaen-5-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaene?

The canonical SMILES for 5-[2-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaen-5-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaene is C1=CC(C2=CC3c4cccc5c4N(c4ccccc4O5)C3C=C2)=C(C2=C(C3=CC4c5cccc6c5N(c5ccccc5O6)C4C=C3)C=CCC2)CC1.

What is the InChIKey of 5-[2-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaen-5-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaene?

The InChIKey is RTHAANQMSIHDNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N2O2/c1-3-13-33(31(11-1)29-23-25-39-37(27-29)35-15-9-21-45-47(35)49(39)41-17-5-7-19-43(41)51-45)34-14-4-2-12-32(34)30-24-26-40-38(28-30)36-16-10-22-46-48(36)50(40)42-18-6-8-20-44(42)52-46/h1-2,5-12,15-28,37-40H,3-4,13-14H2.

What are the key properties of 5-[2-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaen-5-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaene?

5-[2-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaen-5-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaene has a molecular weight of 672.83 g/mol, XLogP of 12.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-(13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaen-5-yl)cyclohexa-1,3-dien-1-yl]cyclohexa-1,5-dien-1-yl]-13-oxa-1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-3,5,8(20),9,11,14,16,18-octaene is sourced from PubChem (CID 88535549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).