12-[6-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

C63H34N4O3 — CID 163818534

About 12-[6-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene

12-[6-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (PubChem CID 163818534) has the molecular formula C63H34N4O3 and a molecular weight of 894.99 g/mol. Its IUPAC name is 12-[6-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

Molecular Properties

• Compound Name: 12-[6-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• PubChem CID: 163818534
• Molecular Formula: C63H34N4O3
• Molecular Weight: 894.99 g/mol
• Exact Mass: 894.26
• IUPAC Name: 12-[6-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
• SMILES: c1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1ccc2cc(-c3nc(-c4ccc5oc6ccccc6c5c4)nc(-c4ccc5oc6ccccc6c5c4)n3)c3oc4ccccc4c3c2c1
• InChI: InChI=1S/C63H34N4O3/c1-2-13-37-33-52-49(29-36(37)12-1)58-42-14-4-3-11-35(42)22-26-51(58)67(52)41-25-21-38-30-50(60-59(46(38)34-41)45-17-7-10-20-55(45)70-60)63-65-61(39-23-27-56-47(31-39)43-15-5-8-18-53(43)68-56)64-62(66-63)40-24-28-57-48(32-40)44-16-6-9-19-54(44)69-57/h1-34H
• InChIKey: NTKRKFCVUOZWPZ-UHFFFAOYSA-N
• XLogP: 17.13
• TPSA: 83.02 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	894.99
LogP ≤ 5	17.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 12-[6-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The IUPAC name of 12-[6-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene (CID 163818534) is 12-[6-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene.

What is the SMILES notation for 12-[6-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The canonical SMILES for 12-[6-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is c1ccc2cc3c(cc2c1)c1c2ccccc2ccc1n3-c1ccc2cc(-c3nc(-c4ccc5oc6ccccc6c5c4)nc(-c4ccc5oc6ccccc6c5c4)n3)c3oc4ccccc4c3c2c1.

What is the InChIKey of 12-[6-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

The InChIKey is NTKRKFCVUOZWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H34N4O3/c1-2-13-37-33-52-49(29-36(37)12-1)58-42-14-4-3-11-35(42)22-26-51(58)67(52)41-25-21-38-30-50(60-59(46(38)34-41)45-17-7-10-20-55(45)70-60)63-65-61(39-23-27-56-47(31-39)43-15-5-8-18-53(43)68-56)64-62(66-63)40-24-28-57-48(32-40)44-16-6-9-19-54(44)69-57/h1-34H.

What are the key properties of 12-[6-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene?

12-[6-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene has a molecular weight of 894.99 g/mol, XLogP of 17.13, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[6-[4,6-di(dibenzofuran-2-yl)-1,3,5-triazin-2-yl]naphtho[2,1-b][1]benzofuran-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene is sourced from PubChem (CID 163818534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).