12-[6-[6-(8a-methyl-4bH-phenanthren-9-yl)-2-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-4-yl]naphtho[2,1-b][1]benzofuran-3-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

C67H44N4OS — CID 163552991

About 12-[6-[6-(8a-methyl-4bH-phenanthren-9-yl)-2-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-4-yl]naphtho[2,1-b][1]benzofuran-3-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-[6-[6-(8a-methyl-4bH-phenanthren-9-yl)-2-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-4-yl]naphtho[2,1-b][1]benzofuran-3-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 163552991) has the molecular formula C67H44N4OS and a molecular weight of 953.18 g/mol. Its IUPAC name is 12-[6-[6-(8a-methyl-4bH-phenanthren-9-yl)-2-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-4-yl]naphtho[2,1-b][1]benzofuran-3-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-[6-[6-(8a-methyl-4bH-phenanthren-9-yl)-2-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-4-yl]naphtho[2,1-b][1]benzofuran-3-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: 163552991
• Molecular Formula: C67H44N4OS
• Molecular Weight: 953.18 g/mol
• Exact Mass: 952.32
• IUPAC Name: 12-[6-[6-(8a-methyl-4bH-phenanthren-9-yl)-2-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-4-yl]naphtho[2,1-b][1]benzofuran-3-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: CN1C(C2=Cc3ccccc3C3C=CC=CC23C)=NC(c2cc3cc(-n4c5cc6ccccc6cc5c5ccc6ccccc6c54)ccc3c3c2oc2ccccc23)=NC1c1cccc2c1sc1ccccc12
• InChI: InChI=1S/C67H44N4OS/c1-67-33-14-13-26-55(67)45-20-7-6-19-42(45)37-56(67)66-69-64(68-65(70(66)2)52-25-15-24-50-48-22-10-12-28-59(48)73-63(50)52)54-36-43-34-44(30-32-46(43)60-51-23-9-11-27-58(51)72-62(54)60)71-57-38-41-18-4-3-17-40(41)35-53(57)49-31-29-39-16-5-8-21-47(39)61(49)71/h3-38,55,65H,1-2H3
• InChIKey: FKQCZKHGNXEUJB-UHFFFAOYSA-N
• XLogP: 17.61
• TPSA: 46.03 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.18
LogP ≤ 5	17.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 12-[6-[6-(8a-methyl-4bH-phenanthren-9-yl)-2-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-4-yl]naphtho[2,1-b][1]benzofuran-3-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-[6-[6-(8a-methyl-4bH-phenanthren-9-yl)-2-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-4-yl]naphtho[2,1-b][1]benzofuran-3-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 163552991) is 12-[6-[6-(8a-methyl-4bH-phenanthren-9-yl)-2-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-4-yl]naphtho[2,1-b][1]benzofuran-3-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-[6-[6-(8a-methyl-4bH-phenanthren-9-yl)-2-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-4-yl]naphtho[2,1-b][1]benzofuran-3-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-[6-[6-(8a-methyl-4bH-phenanthren-9-yl)-2-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-4-yl]naphtho[2,1-b][1]benzofuran-3-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 CN1C(C2=Cc3ccccc3C3C=CC=CC23C)=NC(c2cc3cc(-n4c5cc6ccccc6cc5c5ccc6ccccc6c54)ccc3c3c2oc2ccccc23)=NC1c1cccc2c1sc1ccccc12.

What is the InChIKey of 12-[6-[6-(8a-methyl-4bH-phenanthren-9-yl)-2-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-4-yl]naphtho[2,1-b][1]benzofuran-3-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 FKQCZKHGNXEUJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H44N4OS/c1-67-33-14-13-26-55(67)45-20-7-6-19-42(45)37-56(67)66-69-64(68-65(70(66)2)52-25-15-24-50-48-22-10-12-28-59(48)73-63(50)52)54-36-43-34-44(30-32-46(43)60-51-23-9-11-27-58(51)72-62(54)60)71-57-38-41-18-4-3-17-40(41)35-53(57)49-31-29-39-16-5-8-21-47(39)61(49)71/h3-38,55,65H,1-2H3.

What are the key properties of 12-[6-[6-(8a-methyl-4bH-phenanthren-9-yl)-2-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-4-yl]naphtho[2,1-b][1]benzofuran-3-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-[6-[6-(8a-methyl-4bH-phenanthren-9-yl)-2-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-4-yl]naphtho[2,1-b][1]benzofuran-3-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 953.18 g/mol, XLogP of 17.61, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[6-[6-(8a-methyl-4bH-phenanthren-9-yl)-2-dibenzothiophen-4-yl-1-methyl-2H-1,3,5-triazin-4-yl]naphtho[2,1-b][1]benzofuran-3-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 163552991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).