11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene

C43H28N2 — CID 170098042

About 11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene

11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene (PubChem CID 170098042) has the molecular formula C43H28N2 and a molecular weight of 572.71 g/mol. Its IUPAC name is 11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene.

Molecular Properties

• Compound Name: 11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene
• PubChem CID: 170098042
• Molecular Formula: C43H28N2
• Molecular Weight: 572.71 g/mol
• Exact Mass: 572.23
• IUPAC Name: 11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene
• SMILES: C=C/C=C(\C=C/C)c1ccc2c(c1)c1ccc(-c3cccc4c5cccc6c7ccccc7n(c34)c65)c3c4ccccc4n2c13
• InChI: InChI=1S/C43H28N2/c1-3-11-26(12-4-2)27-21-24-39-36(25-27)34-23-22-29(40-35-14-6-8-20-38(35)44(39)43(34)40)31-16-10-18-33-32-17-9-15-30-28-13-5-7-19-37(28)45(41(30)32)42(31)33/h3-25H,1H2,2H3/b12-4-,26-11+
• InChIKey: OVYSSOWKMJUOAR-QCYKRQNJSA-N
• XLogP: 11.80
• TPSA: 8.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.71
LogP ≤ 5	11.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene?

The IUPAC name of 11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene (CID 170098042) is 11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene.

What is the SMILES notation for 11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene?

The canonical SMILES for 11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene is C=C/C=C(\C=C/C)c1ccc2c(c1)c1ccc(-c3cccc4c5cccc6c7ccccc7n(c34)c65)c3c4ccccc4n2c13.

What is the InChIKey of 11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene?

The InChIKey is OVYSSOWKMJUOAR-QCYKRQNJSA-N. The full InChI is InChI=1S/C43H28N2/c1-3-11-26(12-4-2)27-21-24-39-36(25-27)34-23-22-29(40-35-14-6-8-20-38(35)44(39)43(34)40)31-16-10-18-33-32-17-9-15-30-28-13-5-7-19-37(28)45(41(30)32)42(31)33/h3-25H,1H2,2H3/b12-4-,26-11+.

What are the key properties of 11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene?

11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene has a molecular weight of 572.71 g/mol, XLogP of 11.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-3-yl)-5-[(3E,5Z)-hepta-1,3,5-trien-4-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8(19),9,11,13,15,17-nonaene is sourced from PubChem (CID 170098042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).