9-dibenzothiophen-2-yl-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzofuran-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzothiophen-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

C168H98N12OS2 — CID 158054417

About 9-dibenzothiophen-2-yl-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzofuran-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzothiophen-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene

9-dibenzothiophen-2-yl-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzofuran-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzothiophen-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (PubChem CID 158054417) has the molecular formula C168H98N12OS2 and a molecular weight of 2364.85 g/mol. Its IUPAC name is 9-dibenzothiophen-2-yl-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzofuran-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzothiophen-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

Molecular Properties

• Compound Name: 9-dibenzothiophen-2-yl-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzofuran-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzothiophen-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• PubChem CID: 158054417
• Molecular Formula: C168H98N12OS2
• Molecular Weight: 2364.85 g/mol
• Exact Mass: 2362.74
• IUPAC Name: 9-dibenzothiophen-2-yl-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzofuran-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzothiophen-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
• SMILES: c1ccc(-c2nc3c4ccccc4c4ccccc4c3nc2-n2c3ccccc3c3c4c5ccccc5n(-c5ccc6sc7ccccc7c6c5)c4ccc32)cc1.c1ccc(-c2nc3c4ccccc4c4ccccc4c3nc2-n2c3ccccc3c3c4c5ccccc5n(-c5cccc6c5oc5c(-c7ccccc7)cccc56)c4ccc32)cc1.c1ccc(-c2nc3c4ccccc4c4ccccc4c3nc2-n2c3ccccc3c3c4c5ccccc5n(-c5cccc6c5sc5c(-c7ccccc7)cccc56)c4ccc32)cc1
• InChI: InChI=1S/C58H34N4O.C58H34N4S.C52H30N4S/c2*1-3-17-35(18-4-1)37-27-15-28-42-43-29-16-32-50(57(43)63-56(37)42)61-46-30-13-11-25-44(46)51-48(61)33-34-49-52(51)45-26-12-14-31-47(45)62(49)58-53(36-19-5-2-6-20-36)59-54-40-23-9-7-21-38(40)39-22-8-10-24-41(39)55(54)60-58;1-2-14-31(15-3-1)49-52(54-51-37-20-7-5-17-34(37)33-16-4-6-19-36(33)50(51)53-49)56-42-24-12-9-22-39(42)48-44(56)28-27-43-47(48)38-21-8-11-23-41(38)55(43)32-26-29-46-40(30-32)35-18-10-13-25-45(35)57-46/h2*1-34H;1-30H
• InChIKey: FJWGGKFRPXFRFI-UHFFFAOYSA-N
• XLogP: 45.36
• TPSA: 120.06 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 183
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2364.85
LogP ≤ 5	45.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 9-dibenzothiophen-2-yl-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzofuran-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzothiophen-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The IUPAC name of 9-dibenzothiophen-2-yl-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzofuran-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzothiophen-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene (CID 158054417) is 9-dibenzothiophen-2-yl-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzofuran-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzothiophen-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene.

What is the SMILES notation for 9-dibenzothiophen-2-yl-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzofuran-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzothiophen-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The canonical SMILES for 9-dibenzothiophen-2-yl-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzofuran-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzothiophen-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is c1ccc(-c2nc3c4ccccc4c4ccccc4c3nc2-n2c3ccccc3c3c4c5ccccc5n(-c5ccc6sc7ccccc7c6c5)c4ccc32)cc1.c1ccc(-c2nc3c4ccccc4c4ccccc4c3nc2-n2c3ccccc3c3c4c5ccccc5n(-c5cccc6c5oc5c(-c7ccccc7)cccc56)c4ccc32)cc1.c1ccc(-c2nc3c4ccccc4c4ccccc4c3nc2-n2c3ccccc3c3c4c5ccccc5n(-c5cccc6c5sc5c(-c7ccccc7)cccc56)c4ccc32)cc1.

What is the InChIKey of 9-dibenzothiophen-2-yl-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzofuran-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzothiophen-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

The InChIKey is FJWGGKFRPXFRFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H34N4O.C58H34N4S.C52H30N4S/c2*1-3-17-35(18-4-1)37-27-15-28-42-43-29-16-32-50(57(43)63-56(37)42)61-46-30-13-11-25-44(46)51-48(61)33-34-49-52(51)45-26-12-14-31-47(45)62(49)58-53(36-19-5-2-6-20-36)59-54-40-23-9-7-21-38(40)39-22-8-10-24-41(39)55(54)60-58;1-2-14-31(15-3-1)49-52(54-51-37-20-7-5-17-34(37)33-16-4-6-19-36(33)50(51)53-49)56-42-24-12-9-22-39(42)48-44(56)28-27-43-47(48)38-21-8-11-23-41(38)55(43)32-26-29-46-40(30-32)35-18-10-13-25-45(35)57-46/h2*1-34H;1-30H.

What are the key properties of 9-dibenzothiophen-2-yl-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzofuran-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzothiophen-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene?

9-dibenzothiophen-2-yl-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzofuran-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzothiophen-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene has a molecular weight of 2364.85 g/mol, XLogP of 45.36, 11 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 9-dibenzothiophen-2-yl-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzofuran-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene;9-(6-phenyldibenzothiophen-4-yl)-14-(2-phenylphenanthro[9,10-b]pyrazin-3-yl)-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene is sourced from PubChem (CID 158054417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).