5-[5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)pyrido[4,3-b]indol-8-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

C47H26N4 — CID 118517604

About 5-[5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)pyrido[4,3-b]indol-8-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene

5-[5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)pyrido[4,3-b]indol-8-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (PubChem CID 118517604) has the molecular formula C47H26N4 and a molecular weight of 646.75 g/mol. Its IUPAC name is 5-[5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)pyrido[4,3-b]indol-8-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

Molecular Properties

• Compound Name: 5-[5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)pyrido[4,3-b]indol-8-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• PubChem CID: 118517604
• Molecular Formula: C47H26N4
• Molecular Weight: 646.75 g/mol
• Exact Mass: 646.22
• IUPAC Name: 5-[5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)pyrido[4,3-b]indol-8-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
• SMILES: c1ccc2c(c1)c1cccc3c4cc(-c5ccc6c(c5)c5cnccc5n6-c5cc6c7ccccc7n7c8ccccc8c(c5)c67)ccc4n2c13
• InChI: InChI=1S/C47H26N4/c1-4-13-40-30(8-1)33-11-7-12-34-35-22-27(17-19-44(35)51(40)46(33)34)28-16-18-43-36(23-28)39-26-48-21-20-45(39)49(43)29-24-37-31-9-2-5-14-41(31)50-42-15-6-3-10-32(42)38(25-29)47(37)50/h1-26H
• InChIKey: MYEISMMHJDFLKA-UHFFFAOYSA-N
• XLogP: 12.15
• TPSA: 26.64 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	646.75
LogP ≤ 5	12.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)pyrido[4,3-b]indol-8-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The IUPAC name of 5-[5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)pyrido[4,3-b]indol-8-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene (CID 118517604) is 5-[5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)pyrido[4,3-b]indol-8-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene.

What is the SMILES notation for 5-[5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)pyrido[4,3-b]indol-8-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The canonical SMILES for 5-[5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)pyrido[4,3-b]indol-8-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is c1ccc2c(c1)c1cccc3c4cc(-c5ccc6c(c5)c5cnccc5n6-c5cc6c7ccccc7n7c8ccccc8c(c5)c67)ccc4n2c13.

What is the InChIKey of 5-[5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)pyrido[4,3-b]indol-8-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

The InChIKey is MYEISMMHJDFLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H26N4/c1-4-13-40-30(8-1)33-11-7-12-34-35-22-27(17-19-44(35)51(40)46(33)34)28-16-18-43-36(23-28)39-26-48-21-20-45(39)49(43)29-24-37-31-9-2-5-14-41(31)50-42-15-6-3-10-32(42)38(25-29)47(37)50/h1-26H.

What are the key properties of 5-[5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)pyrido[4,3-b]indol-8-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene?

5-[5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)pyrido[4,3-b]indol-8-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene has a molecular weight of 646.75 g/mol, XLogP of 12.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)pyrido[4,3-b]indol-8-yl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene is sourced from PubChem (CID 118517604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).