12-[9-(4-dibenzofuran-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

C61H34N4O2 — CID 167347995

About 12-[9-(4-dibenzofuran-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene

12-[9-(4-dibenzofuran-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (PubChem CID 167347995) has the molecular formula C61H34N4O2 and a molecular weight of 854.97 g/mol. Its IUPAC name is 12-[9-(4-dibenzofuran-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[9-(4-dibenzofuran-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
• PubChem CID: 167347995
• Molecular Formula: C61H34N4O2
• Molecular Weight: 854.97 g/mol
• Exact Mass: 854.27
• IUPAC Name: 12-[9-(4-dibenzofuran-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene
• SMILES: c1ccc2cc(-c3nc(-c4ccc5oc6ccccc6c5c4)nc(-c4ccc5c(oc6ccc7ccccc7c65)c4-n4c5cc6ccccc6cc5c5ccc6ccccc6c54)n3)ccc2c1
• InChI: InChI=1S/C61H34N4O2/c1-2-14-38-31-41(22-21-35(38)11-1)59-62-60(42-25-29-53-50(33-42)45-19-9-10-20-52(45)66-53)64-61(63-59)48-28-27-47-55-43-17-7-5-12-36(43)24-30-54(55)67-58(47)57(48)65-51-34-40-16-4-3-15-39(40)32-49(51)46-26-23-37-13-6-8-18-44(37)56(46)65/h1-34H
• InChIKey: XXRKRCBOHMMEII-UHFFFAOYSA-N
• XLogP: 16.38
• TPSA: 69.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.97
LogP ≤ 5	16.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[9-(4-dibenzofuran-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The IUPAC name of 12-[9-(4-dibenzofuran-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene (CID 167347995) is 12-[9-(4-dibenzofuran-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene.

What is the SMILES notation for 12-[9-(4-dibenzofuran-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The canonical SMILES for 12-[9-(4-dibenzofuran-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is c1ccc2cc(-c3nc(-c4ccc5oc6ccccc6c5c4)nc(-c4ccc5c(oc6ccc7ccccc7c65)c4-n4c5cc6ccccc6cc5c5ccc6ccccc6c54)n3)ccc2c1.

What is the InChIKey of 12-[9-(4-dibenzofuran-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

The InChIKey is XXRKRCBOHMMEII-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H34N4O2/c1-2-14-38-31-41(22-21-35(38)11-1)59-62-60(42-25-29-53-50(33-42)45-19-9-10-20-52(45)66-53)64-61(63-59)48-28-27-47-55-43-17-7-5-12-36(43)24-30-54(55)67-58(47)57(48)65-51-34-40-16-4-3-15-39(40)32-49(51)46-26-23-37-13-6-8-18-44(37)56(46)65/h1-34H.

What are the key properties of 12-[9-(4-dibenzofuran-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene?

12-[9-(4-dibenzofuran-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene has a molecular weight of 854.97 g/mol, XLogP of 16.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[9-(4-dibenzofuran-2-yl-6-naphthalen-2-yl-1,3,5-triazin-2-yl)naphtho[2,1-b][1]benzofuran-8-yl]-12-azapentacyclo[11.8.0.02,11.04,9.014,19]henicosa-1(13),2,4,6,8,10,14,16,18,20-decaene is sourced from PubChem (CID 167347995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).