14-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-1,3,10-triazaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-4,6,8,10,12,14,16(27),17,19,21,23,25-dodecaene

C44H26N4 — CID 147463926

About 14-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-1,3,10-triazaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-4,6,8,10,12,14,16(27),17,19,21,23,25-dodecaene

14-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-1,3,10-triazaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-4,6,8,10,12,14,16(27),17,19,21,23,25-dodecaene (PubChem CID 147463926) has the molecular formula C44H26N4 and a molecular weight of 610.72 g/mol. Its IUPAC name is 14-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-1,3,10-triazaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-4,6,8,10,12,14,16(27),17,19,21,23,25-dodecaene.

Molecular Properties

• Compound Name: 14-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-1,3,10-triazaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-4,6,8,10,12,14,16(27),17,19,21,23,25-dodecaene
• PubChem CID: 147463926
• Molecular Formula: C44H26N4
• Molecular Weight: 610.72 g/mol
• Exact Mass: 610.22
• IUPAC Name: 14-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-1,3,10-triazaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-4,6,8,10,12,14,16(27),17,19,21,23,25-dodecaene
• SMILES: c1ccc2c(c1)N=C1c3cc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc4c5cc6ccccc6cc5n(c34)C1N2
• InChI: InChI=1S/C44H26N4/c1-2-12-28-22-39-32(21-27(28)11-1)33-23-29(24-34-42-44(48(39)43(33)34)46-36-16-8-7-15-35(36)45-42)47-37-19-17-25-9-3-5-13-30(25)40(37)41-31-14-6-4-10-26(31)18-20-38(41)47/h1-24,44,46H
• InChIKey: FALOWXVSKKNNBN-UHFFFAOYSA-N
• XLogP: 11.41
• TPSA: 34.25 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.72
LogP ≤ 5	11.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 14-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-1,3,10-triazaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-4,6,8,10,12,14,16(27),17,19,21,23,25-dodecaene?

The IUPAC name of 14-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-1,3,10-triazaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-4,6,8,10,12,14,16(27),17,19,21,23,25-dodecaene (CID 147463926) is 14-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-1,3,10-triazaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-4,6,8,10,12,14,16(27),17,19,21,23,25-dodecaene.

What is the SMILES notation for 14-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-1,3,10-triazaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-4,6,8,10,12,14,16(27),17,19,21,23,25-dodecaene?

The canonical SMILES for 14-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-1,3,10-triazaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-4,6,8,10,12,14,16(27),17,19,21,23,25-dodecaene is c1ccc2c(c1)N=C1c3cc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc4c5cc6ccccc6cc5n(c34)C1N2.

What is the InChIKey of 14-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-1,3,10-triazaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-4,6,8,10,12,14,16(27),17,19,21,23,25-dodecaene?

The InChIKey is FALOWXVSKKNNBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4/c1-2-12-28-22-39-32(21-27(28)11-1)33-23-29(24-34-42-44(48(39)43(33)34)46-36-16-8-7-15-35(36)45-42)47-37-19-17-25-9-3-5-13-30(25)40(37)41-31-14-6-4-10-26(31)18-20-38(41)47/h1-24,44,46H.

What are the key properties of 14-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-1,3,10-triazaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-4,6,8,10,12,14,16(27),17,19,21,23,25-dodecaene?

14-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-1,3,10-triazaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-4,6,8,10,12,14,16(27),17,19,21,23,25-dodecaene has a molecular weight of 610.72 g/mol, XLogP of 11.41, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaen-12-yl)-1,3,10-triazaheptacyclo[14.10.1.02,11.04,9.012,27.017,26.019,24]heptacosa-4,6,8,10,12,14,16(27),17,19,21,23,25-dodecaene is sourced from PubChem (CID 147463926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).