12-(3-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene;12-(4-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene

C96H54N2O2S2 — CID 157172685

About 12-(3-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene;12-(4-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene

12-(3-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene;12-(4-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene (PubChem CID 157172685) has the molecular formula C96H54N2O2S2 and a molecular weight of 1331.63 g/mol. Its IUPAC name is 12-(3-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene;12-(4-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene.

Molecular Properties

• Compound Name: 12-(3-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene;12-(4-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
• PubChem CID: 157172685
• Molecular Formula: C96H54N2O2S2
• Molecular Weight: 1331.63 g/mol
• Exact Mass: 1330.36
• IUPAC Name: 12-(3-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene;12-(4-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
• SMILES: c1cc(-c2cccc3sc4ccccc4c23)cc(-n2c3ccccc3c3c4c5ccccc5c5ccccc5c4c4c5ccccc5oc4c32)c1.c1ccc2c(c1)oc1c2c2c3ccccc3c3ccccc3c2c2c3ccccc3n(-c3ccc(-c4cccc5sc6ccccc6c45)cc3)c12
• InChI: InChI=1S/2C48H27NOS/c1-3-17-33-31(15-1)32-16-2-4-18-34(32)44-43(33)45-35-19-5-8-23-38(35)49(47(45)48-46(44)36-20-6-9-24-39(36)50-48)29-14-11-13-28(27-29)30-22-12-26-41-42(30)37-21-7-10-25-40(37)51-41;1-3-14-33-31(12-1)32-13-2-4-15-34(32)44-43(33)45-35-16-5-8-20-38(35)49(47(45)48-46(44)36-17-6-9-21-39(36)50-48)29-26-24-28(25-27-29)30-19-11-23-41-42(30)37-18-7-10-22-40(37)51-41/h2*1-27H
• InChIKey: ANQQMFKOMLQIOO-UHFFFAOYSA-N
• XLogP: 28.36
• TPSA: 36.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1331.63
LogP ≤ 5	28.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 12-(3-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene;12-(4-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?

The IUPAC name of 12-(3-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene;12-(4-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene (CID 157172685) is 12-(3-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene;12-(4-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene.

What is the SMILES notation for 12-(3-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene;12-(4-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?

The canonical SMILES for 12-(3-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene;12-(4-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene is c1cc(-c2cccc3sc4ccccc4c23)cc(-n2c3ccccc3c3c4c5ccccc5c5ccccc5c4c4c5ccccc5oc4c32)c1.c1ccc2c(c1)oc1c2c2c3ccccc3c3ccccc3c2c2c3ccccc3n(-c3ccc(-c4cccc5sc6ccccc6c45)cc3)c12.

What is the InChIKey of 12-(3-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene;12-(4-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?

The InChIKey is ANQQMFKOMLQIOO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C48H27NOS/c1-3-17-33-31(15-1)32-16-2-4-18-34(32)44-43(33)45-35-19-5-8-23-38(35)49(47(45)48-46(44)36-20-6-9-24-39(36)50-48)29-14-11-13-28(27-29)30-22-12-26-41-42(30)37-21-7-10-25-40(37)51-41;1-3-14-33-31(12-1)32-13-2-4-15-34(32)44-43(33)45-35-16-5-8-20-38(35)49(47(45)48-46(44)36-17-6-9-21-39(36)50-48)29-26-24-28(25-27-29)30-19-11-23-41-42(30)37-18-7-10-22-40(37)51-41/h2*1-27H.

What are the key properties of 12-(3-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene;12-(4-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene?

12-(3-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene;12-(4-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene has a molecular weight of 1331.63 g/mol, XLogP of 28.36, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(3-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene;12-(4-dibenzothiophen-1-ylphenyl)-9-oxa-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene is sourced from PubChem (CID 157172685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).