29-[8-phenyl-14-(9-phenylcarbazol-3-yl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-22,33-dithia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene

C69H44N2S2 — CID 163923252

About 29-[8-phenyl-14-(9-phenylcarbazol-3-yl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-22,33-dithia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene

29-[8-phenyl-14-(9-phenylcarbazol-3-yl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-22,33-dithia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene (PubChem CID 163923252) has the molecular formula C69H44N2S2 and a molecular weight of 965.26 g/mol. Its IUPAC name is 29-[8-phenyl-14-(9-phenylcarbazol-3-yl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-22,33-dithia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene.

Molecular Properties

• Compound Name: 29-[8-phenyl-14-(9-phenylcarbazol-3-yl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-22,33-dithia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene
• PubChem CID: 163923252
• Molecular Formula: C69H44N2S2
• Molecular Weight: 965.26 g/mol
• Exact Mass: 964.29
• IUPAC Name: 29-[8-phenyl-14-(9-phenylcarbazol-3-yl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-22,33-dithia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene
• SMILES: c1ccc(C2CCc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3-c3cc(N4c5ccccc5Sc5cc6c(cc54)sc4cc5c7ccccc7c7ccccc7c5cc46)ccc32)cc1
• InChI: InChI=1S/C69H44N2S2/c1-3-15-42(16-4-1)48-32-29-43-27-28-44(45-30-34-63-59(36-45)54-23-11-12-24-62(54)70(63)46-17-5-2-6-18-46)35-55(43)56-37-47(31-33-53(48)56)71-64-25-13-14-26-66(64)72-69-40-61-60-38-57-51-21-9-7-19-49(51)50-20-8-10-22-52(50)58(57)39-67(60)73-68(61)41-65(69)71/h1-28,30-31,33-41,48H,29,32H2
• InChIKey: RCGLUPXFJSDVBS-UHFFFAOYSA-N
• XLogP: 19.96
• TPSA: 8.17 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.26
LogP ≤ 5	19.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 29-[8-phenyl-14-(9-phenylcarbazol-3-yl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-22,33-dithia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene?

The IUPAC name of 29-[8-phenyl-14-(9-phenylcarbazol-3-yl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-22,33-dithia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene (CID 163923252) is 29-[8-phenyl-14-(9-phenylcarbazol-3-yl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-22,33-dithia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene.

What is the SMILES notation for 29-[8-phenyl-14-(9-phenylcarbazol-3-yl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-22,33-dithia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene?

The canonical SMILES for 29-[8-phenyl-14-(9-phenylcarbazol-3-yl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-22,33-dithia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene is c1ccc(C2CCc3ccc(-c4ccc5c(c4)c4ccccc4n5-c4ccccc4)cc3-c3cc(N4c5ccccc5Sc5cc6c(cc54)sc4cc5c7ccccc7c7ccccc7c5cc46)ccc32)cc1.

What is the InChIKey of 29-[8-phenyl-14-(9-phenylcarbazol-3-yl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-22,33-dithia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene?

The InChIKey is RCGLUPXFJSDVBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H44N2S2/c1-3-15-42(16-4-1)48-32-29-43-27-28-44(45-30-34-63-59(36-45)54-23-11-12-24-62(54)70(63)46-17-5-2-6-18-46)35-55(43)56-37-47(31-33-53(48)56)71-64-25-13-14-26-66(64)72-69-40-61-60-38-57-51-21-9-7-19-49(51)50-20-8-10-22-52(50)58(57)39-67(60)73-68(61)41-65(69)71/h1-28,30-31,33-41,48H,29,32H2.

What are the key properties of 29-[8-phenyl-14-(9-phenylcarbazol-3-yl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-22,33-dithia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene?

29-[8-phenyl-14-(9-phenylcarbazol-3-yl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-22,33-dithia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene has a molecular weight of 965.26 g/mol, XLogP of 19.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 29-[8-phenyl-14-(9-phenylcarbazol-3-yl)-4-tricyclo[9.4.0.02,7]pentadeca-1(11),2(7),3,5,12,14-hexaenyl]-22,33-dithia-29-azaoctacyclo[16.15.0.03,16.04,9.010,15.019,32.021,30.023,28]tritriaconta-1(18),2,4,6,8,10,12,14,16,19,21(30),23,25,27,31-pentadecaene is sourced from PubChem (CID 163923252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).