12-[4-[4-(7H-benzo[c]fluoren-7-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C58H34N4S — CID 163798369

About 12-[4-[4-(7H-benzo[c]fluoren-7-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

12-[4-[4-(7H-benzo[c]fluoren-7-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 163798369) has the molecular formula C58H34N4S and a molecular weight of 819.01 g/mol. Its IUPAC name is 12-[4-[4-(7H-benzo[c]fluoren-7-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

• Compound Name: 12-[4-[4-(7H-benzo[c]fluoren-7-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• PubChem CID: 163798369
• Molecular Formula: C58H34N4S
• Molecular Weight: 819.01 g/mol
• Exact Mass: 818.25
• IUPAC Name: 12-[4-[4-(7H-benzo[c]fluoren-7-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
• SMILES: c1ccc(-c2nc(-c3cc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc4c3sc3ccccc34)nc(C3c4ccccc4-c4c3ccc3ccccc43)n2)cc1
• InChI: InChI=1S/C58H34N4S/c1-2-17-37(18-3-1)56-59-57(61-58(60-56)52-44-24-11-10-23-43(44)51-39-19-7-4-14-34(39)26-29-45(51)52)47-33-38(32-46-42-22-12-13-25-50(42)63-55(46)47)62-48-30-27-35-15-5-8-20-40(35)53(48)54-41-21-9-6-16-36(41)28-31-49(54)62/h1-33,52H
• InChIKey: PKEFXYKDRVGGJH-UHFFFAOYSA-N
• XLogP: 15.29
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	819.01
LogP ≤ 5	15.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 12-[4-[4-(7H-benzo[c]fluoren-7-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The IUPAC name of 12-[4-[4-(7H-benzo[c]fluoren-7-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 163798369) is 12-[4-[4-(7H-benzo[c]fluoren-7-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

What is the SMILES notation for 12-[4-[4-(7H-benzo[c]fluoren-7-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The canonical SMILES for 12-[4-[4-(7H-benzo[c]fluoren-7-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is c1ccc(-c2nc(-c3cc(-n4c5ccc6ccccc6c5c5c6ccccc6ccc54)cc4c3sc3ccccc34)nc(C3c4ccccc4-c4c3ccc3ccccc43)n2)cc1.

What is the InChIKey of 12-[4-[4-(7H-benzo[c]fluoren-7-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

The InChIKey is PKEFXYKDRVGGJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N4S/c1-2-17-37(18-3-1)56-59-57(61-58(60-56)52-44-24-11-10-23-43(44)51-39-19-7-4-14-34(39)26-29-45(51)52)47-33-38(32-46-42-22-12-13-25-50(42)63-55(46)47)62-48-30-27-35-15-5-8-20-40(35)53(48)54-41-21-9-6-16-36(41)28-31-49(54)62/h1-33,52H.

What are the key properties of 12-[4-[4-(7H-benzo[c]fluoren-7-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?

12-[4-[4-(7H-benzo[c]fluoren-7-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 819.01 g/mol, XLogP of 15.29, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-[4-(7H-benzo[c]fluoren-7-yl)-6-phenyl-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 163798369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).