4,17-bis(3-dibenzothiophen-2-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-bis(3-dibenzothiophen-3-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzofuran-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzothiophen-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene

C176H100N16OS5 — CID 157065188

About 4,17-bis(3-dibenzothiophen-2-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-bis(3-dibenzothiophen-3-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzofuran-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzothiophen-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene

4,17-bis(3-dibenzothiophen-2-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-bis(3-dibenzothiophen-3-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzofuran-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzothiophen-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene (PubChem CID 157065188) has the molecular formula C176H100N16OS5 and a molecular weight of 2615.18 g/mol. Its IUPAC name is 4,17-bis(3-dibenzothiophen-2-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-bis(3-dibenzothiophen-3-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzofuran-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzothiophen-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene.

Molecular Properties

• Compound Name: 4,17-bis(3-dibenzothiophen-2-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-bis(3-dibenzothiophen-3-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzofuran-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzothiophen-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
• PubChem CID: 157065188
• Molecular Formula: C176H100N16OS5
• Molecular Weight: 2615.18 g/mol
• Exact Mass: 2612.69
• IUPAC Name: 4,17-bis(3-dibenzothiophen-2-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-bis(3-dibenzothiophen-3-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzofuran-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzothiophen-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene
• SMILES: c1cc(-c2ccc3c(c2)sc2ccccc23)cc(-c2ncc3c4ccccc4c4cnc(-c5cccc(-c6ccc7c(c6)sc6ccccc67)c5)nc4c3n2)c1.c1cc(-c2ccc3sc4ccccc4c3c2)cc(-c2ncc3c4ccccc4c4cnc(-c5cccc(-c6ccc7sc8ccccc8c7c6)c5)nc4c3n2)c1.c1ccc(-c2ncc3c4ccccc4c4cnc(-c5cccc(-c6ccc7oc8ccccc8c7c6)c5)nc4c3n2)cc1.c1ccc(-c2ncc3c4ccccc4c4cnc(-c5cccc(-c6ccc7sc8ccccc8c7c6)c5)nc4c3n2)cc1
• InChI: InChI=1S/2C50H28N4S2.C38H22N4O.C38H22N4S/c1-2-14-36-35(13-1)41-27-51-49(33-11-7-9-29(23-33)31-19-21-45-39(25-31)37-15-3-5-17-43(37)55-45)53-47(41)48-42(36)28-52-50(54-48)34-12-8-10-30(24-34)32-20-22-46-40(26-32)38-16-4-6-18-44(38)56-46;1-2-14-36-35(13-1)41-27-51-49(33-11-7-9-29(23-33)31-19-21-39-37-15-3-5-17-43(37)55-45(39)25-31)53-47(41)48-42(36)28-52-50(54-48)34-12-8-10-30(24-34)32-20-22-40-38-16-4-6-18-44(38)56-46(40)26-32;2*1-2-9-23(10-3-1)37-39-21-31-27-13-4-5-14-28(27)32-22-40-38(42-36(32)35(31)41-37)26-12-8-11-24(19-26)25-17-18-34-30(20-25)29-15-6-7-16-33(29)43-34/h2*1-28H;2*1-22H
• InChIKey: ABUGYWFEHQOAKP-UHFFFAOYSA-N
• XLogP: 47.98
• TPSA: 219.38 Ų
• H-Bond Acceptors: 22
• Rotatable Bonds: 14
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2615.18
LogP ≤ 5	47.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,17-bis(3-dibenzothiophen-2-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-bis(3-dibenzothiophen-3-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzofuran-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzothiophen-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?

The IUPAC name of 4,17-bis(3-dibenzothiophen-2-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-bis(3-dibenzothiophen-3-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzofuran-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzothiophen-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene (CID 157065188) is 4,17-bis(3-dibenzothiophen-2-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-bis(3-dibenzothiophen-3-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzofuran-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzothiophen-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene.

What is the SMILES notation for 4,17-bis(3-dibenzothiophen-2-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-bis(3-dibenzothiophen-3-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzofuran-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzothiophen-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?

The canonical SMILES for 4,17-bis(3-dibenzothiophen-2-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-bis(3-dibenzothiophen-3-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzofuran-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzothiophen-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene is c1cc(-c2ccc3c(c2)sc2ccccc23)cc(-c2ncc3c4ccccc4c4cnc(-c5cccc(-c6ccc7c(c6)sc6ccccc67)c5)nc4c3n2)c1.c1cc(-c2ccc3sc4ccccc4c3c2)cc(-c2ncc3c4ccccc4c4cnc(-c5cccc(-c6ccc7sc8ccccc8c7c6)c5)nc4c3n2)c1.c1ccc(-c2ncc3c4ccccc4c4cnc(-c5cccc(-c6ccc7oc8ccccc8c7c6)c5)nc4c3n2)cc1.c1ccc(-c2ncc3c4ccccc4c4cnc(-c5cccc(-c6ccc7sc8ccccc8c7c6)c5)nc4c3n2)cc1.

What is the InChIKey of 4,17-bis(3-dibenzothiophen-2-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-bis(3-dibenzothiophen-3-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzofuran-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzothiophen-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?

The InChIKey is ABUGYWFEHQOAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/2C50H28N4S2.C38H22N4O.C38H22N4S/c1-2-14-36-35(13-1)41-27-51-49(33-11-7-9-29(23-33)31-19-21-45-39(25-31)37-15-3-5-17-43(37)55-45)53-47(41)48-42(36)28-52-50(54-48)34-12-8-10-30(24-34)32-20-22-46-40(26-32)38-16-4-6-18-44(38)56-46;1-2-14-36-35(13-1)41-27-51-49(33-11-7-9-29(23-33)31-19-21-39-37-15-3-5-17-43(37)55-45(39)25-31)53-47(41)48-42(36)28-52-50(54-48)34-12-8-10-30(24-34)32-20-22-40-38-16-4-6-18-44(38)56-46(40)26-32;2*1-2-9-23(10-3-1)37-39-21-31-27-13-4-5-14-28(27)32-22-40-38(42-36(32)35(31)41-37)26-12-8-11-24(19-26)25-17-18-34-30(20-25)29-15-6-7-16-33(29)43-34/h2*1-28H;2*1-22H.

What are the key properties of 4,17-bis(3-dibenzothiophen-2-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-bis(3-dibenzothiophen-3-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzofuran-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzothiophen-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene?

4,17-bis(3-dibenzothiophen-2-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-bis(3-dibenzothiophen-3-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzofuran-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzothiophen-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene has a molecular weight of 2615.18 g/mol, XLogP of 47.98, 14 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4,17-bis(3-dibenzothiophen-2-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4,17-bis(3-dibenzothiophen-3-ylphenyl)-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzofuran-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene;4-(3-dibenzothiophen-2-ylphenyl)-17-phenyl-3,5,16,18-tetrazatetracyclo[12.4.0.02,7.08,13]octadeca-1(18),2,4,6,8,10,12,14,16-nonaene is sourced from PubChem (CID 157065188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).