12-(4-dibenzothiophen-3-ylphenyl)-29-[2-[3-(9-thia-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-pentadecaen-12-yl)phenyl]dibenzothiophen-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21,23,25,27(32),28,30-pentadecaene

C96H52N2S4 — CID 134364521

About 12-(4-dibenzothiophen-3-ylphenyl)-29-[2-[3-(9-thia-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-pentadecaen-12-yl)phenyl]dibenzothiophen-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21,23,25,27(32),28,30-pentadecaene

12-(4-dibenzothiophen-3-ylphenyl)-29-[2-[3-(9-thia-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-pentadecaen-12-yl)phenyl]dibenzothiophen-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21,23,25,27(32),28,30-pentadecaene (PubChem CID 134364521) has the molecular formula C96H52N2S4 and a molecular weight of 1361.75 g/mol. Its IUPAC name is 12-(4-dibenzothiophen-3-ylphenyl)-29-[2-[3-(9-thia-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-pentadecaen-12-yl)phenyl]dibenzothiophen-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21,23,25,27(32),28,30-pentadecaene.

Molecular Properties

• Compound Name: 12-(4-dibenzothiophen-3-ylphenyl)-29-[2-[3-(9-thia-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-pentadecaen-12-yl)phenyl]dibenzothiophen-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21,23,25,27(32),28,30-pentadecaene
• PubChem CID: 134364521
• Molecular Formula: C96H52N2S4
• Molecular Weight: 1361.75 g/mol
• Exact Mass: 1360.30
• IUPAC Name: 12-(4-dibenzothiophen-3-ylphenyl)-29-[2-[3-(9-thia-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-pentadecaen-12-yl)phenyl]dibenzothiophen-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21,23,25,27(32),28,30-pentadecaene
• SMILES: c1cc(-c2cc(-c3ccc4c(c3)c3ccccc3c3c4c4c5ccccc5sc4c4c3c3ccccc3n4-c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)c3sc4ccccc4c3c2)cc(-n2c3ccccc3c3c4c5ccccc5c5ccccc5c4c4c5ccccc5sc4c32)c1
• InChI: InChI=1S/C96H52N2S4/c1-4-27-66-60(22-1)61-23-2-5-28-67(61)86-84(66)89-71-31-8-14-35-78(71)98(93(89)96-90(86)72-32-11-17-38-81(72)102-96)59-21-19-20-54(48-59)57-50-74(94-76(51-57)64-26-10-16-37-80(64)100-94)56-43-47-69-75(49-56)62-24-3-6-29-68(62)85-87(69)91-73-33-12-18-39-82(73)101-95(91)92-88(85)70-30-7-13-34-77(70)97(92)58-44-40-53(41-45-58)55-42-46-65-63-25-9-15-36-79(63)99-83(65)52-55/h1-52H
• InChIKey: XAKNFSDKNUNYRB-UHFFFAOYSA-N
• XLogP: 29.27
• TPSA: 9.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1361.75
LogP ≤ 5	29.27
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-(4-dibenzothiophen-3-ylphenyl)-29-[2-[3-(9-thia-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-pentadecaen-12-yl)phenyl]dibenzothiophen-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21,23,25,27(32),28,30-pentadecaene?

The IUPAC name of 12-(4-dibenzothiophen-3-ylphenyl)-29-[2-[3-(9-thia-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-pentadecaen-12-yl)phenyl]dibenzothiophen-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21,23,25,27(32),28,30-pentadecaene (CID 134364521) is 12-(4-dibenzothiophen-3-ylphenyl)-29-[2-[3-(9-thia-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-pentadecaen-12-yl)phenyl]dibenzothiophen-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21,23,25,27(32),28,30-pentadecaene.

What is the SMILES notation for 12-(4-dibenzothiophen-3-ylphenyl)-29-[2-[3-(9-thia-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-pentadecaen-12-yl)phenyl]dibenzothiophen-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21,23,25,27(32),28,30-pentadecaene?

The canonical SMILES for 12-(4-dibenzothiophen-3-ylphenyl)-29-[2-[3-(9-thia-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-pentadecaen-12-yl)phenyl]dibenzothiophen-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21,23,25,27(32),28,30-pentadecaene is c1cc(-c2cc(-c3ccc4c(c3)c3ccccc3c3c4c4c5ccccc5sc4c4c3c3ccccc3n4-c3ccc(-c4ccc5c(c4)sc4ccccc45)cc3)c3sc4ccccc4c3c2)cc(-n2c3ccccc3c3c4c5ccccc5c5ccccc5c4c4c5ccccc5sc4c32)c1.

What is the InChIKey of 12-(4-dibenzothiophen-3-ylphenyl)-29-[2-[3-(9-thia-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-pentadecaen-12-yl)phenyl]dibenzothiophen-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21,23,25,27(32),28,30-pentadecaene?

The InChIKey is XAKNFSDKNUNYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H52N2S4/c1-4-27-66-60(22-1)61-23-2-5-28-67(61)86-84(66)89-71-31-8-14-35-78(71)98(93(89)96-90(86)72-32-11-17-38-81(72)102-96)59-21-19-20-54(48-59)57-50-74(94-76(51-57)64-26-10-16-37-80(64)100-94)56-43-47-69-75(49-56)62-24-3-6-29-68(62)85-87(69)91-73-33-12-18-39-82(73)101-95(91)92-88(85)70-30-7-13-34-77(70)97(92)58-44-40-53(41-45-58)55-42-46-65-63-25-9-15-36-79(63)99-83(65)52-55/h1-52H.

What are the key properties of 12-(4-dibenzothiophen-3-ylphenyl)-29-[2-[3-(9-thia-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-pentadecaen-12-yl)phenyl]dibenzothiophen-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21,23,25,27(32),28,30-pentadecaene?

12-(4-dibenzothiophen-3-ylphenyl)-29-[2-[3-(9-thia-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-pentadecaen-12-yl)phenyl]dibenzothiophen-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21,23,25,27(32),28,30-pentadecaene has a molecular weight of 1361.75 g/mol, XLogP of 29.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 12-(4-dibenzothiophen-3-ylphenyl)-29-[2-[3-(9-thia-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-pentadecaen-12-yl)phenyl]dibenzothiophen-4-yl]-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1,3,5,7,10,13,15,17,19,21,23,25,27(32),28,30-pentadecaene is sourced from PubChem (CID 134364521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).