1-[3-acridin-1-yl-6-(1H-benzo[g]indol-2-yl)-2-phenanthridin-1-yl-4-(1,10-phenanthrolin-2-yl)-10H-phenothiazin-1-yl]-10H-phenoxazine

C74H43N7OS — CID 141203117

About 1-[3-acridin-1-yl-6-(1H-benzo[g]indol-2-yl)-2-phenanthridin-1-yl-4-(1,10-phenanthrolin-2-yl)-10H-phenothiazin-1-yl]-10H-phenoxazine

1-[3-acridin-1-yl-6-(1H-benzo[g]indol-2-yl)-2-phenanthridin-1-yl-4-(1,10-phenanthrolin-2-yl)-10H-phenothiazin-1-yl]-10H-phenoxazine (PubChem CID 141203117) has the molecular formula C74H43N7OS and a molecular weight of 1078.27 g/mol. Its IUPAC name is 1-[3-acridin-1-yl-6-(1H-benzo[g]indol-2-yl)-2-phenanthridin-1-yl-4-(1,10-phenanthrolin-2-yl)-10H-phenothiazin-1-yl]-10H-phenoxazine.

Molecular Properties

• Compound Name: 1-[3-acridin-1-yl-6-(1H-benzo[g]indol-2-yl)-2-phenanthridin-1-yl-4-(1,10-phenanthrolin-2-yl)-10H-phenothiazin-1-yl]-10H-phenoxazine
• PubChem CID: 141203117
• Molecular Formula: C74H43N7OS
• Molecular Weight: 1078.27 g/mol
• Exact Mass: 1077.32
• IUPAC Name: 1-[3-acridin-1-yl-6-(1H-benzo[g]indol-2-yl)-2-phenanthridin-1-yl-4-(1,10-phenanthrolin-2-yl)-10H-phenothiazin-1-yl]-10H-phenoxazine
• SMILES: c1ccc2c(c1)Nc1c(cccc1-c1c3c(c(-c4ccc5ccc6cccnc6c5n4)c(-c4cccc5nc6ccccc6cc45)c1-c1cccc4ncc5ccccc5c14)Sc1c(cccc1-c1cc4ccc5ccccc5c4[nH]1)N3)O2
• InChI: InChI=1S/C74H43N7OS/c1-5-19-48-41(14-1)31-34-45-39-60(81-68(45)48)50-21-10-28-59-73(50)83-74-67(58-36-35-43-33-32-42-17-13-37-75-69(42)70(43)79-58)64(49-20-9-26-55-53(49)38-44-15-3-6-24-54(44)77-55)65(51-22-11-27-57-63(51)47-18-4-2-16-46(47)40-76-57)66(72(74)80-59)52-23-12-30-62-71(52)78-56-25-7-8-29-61(56)82-62/h1-40,78,80-81H
• InChIKey: DLJFFNYWLLCJHF-UHFFFAOYSA-N
• XLogP: 20.21
• TPSA: 100.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1078.27
LogP ≤ 5	20.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-acridin-1-yl-6-(1H-benzo[g]indol-2-yl)-2-phenanthridin-1-yl-4-(1,10-phenanthrolin-2-yl)-10H-phenothiazin-1-yl]-10H-phenoxazine?

The IUPAC name of 1-[3-acridin-1-yl-6-(1H-benzo[g]indol-2-yl)-2-phenanthridin-1-yl-4-(1,10-phenanthrolin-2-yl)-10H-phenothiazin-1-yl]-10H-phenoxazine (CID 141203117) is 1-[3-acridin-1-yl-6-(1H-benzo[g]indol-2-yl)-2-phenanthridin-1-yl-4-(1,10-phenanthrolin-2-yl)-10H-phenothiazin-1-yl]-10H-phenoxazine.

What is the SMILES notation for 1-[3-acridin-1-yl-6-(1H-benzo[g]indol-2-yl)-2-phenanthridin-1-yl-4-(1,10-phenanthrolin-2-yl)-10H-phenothiazin-1-yl]-10H-phenoxazine?

The canonical SMILES for 1-[3-acridin-1-yl-6-(1H-benzo[g]indol-2-yl)-2-phenanthridin-1-yl-4-(1,10-phenanthrolin-2-yl)-10H-phenothiazin-1-yl]-10H-phenoxazine is c1ccc2c(c1)Nc1c(cccc1-c1c3c(c(-c4ccc5ccc6cccnc6c5n4)c(-c4cccc5nc6ccccc6cc45)c1-c1cccc4ncc5ccccc5c14)Sc1c(cccc1-c1cc4ccc5ccccc5c4[nH]1)N3)O2.

What is the InChIKey of 1-[3-acridin-1-yl-6-(1H-benzo[g]indol-2-yl)-2-phenanthridin-1-yl-4-(1,10-phenanthrolin-2-yl)-10H-phenothiazin-1-yl]-10H-phenoxazine?

The InChIKey is DLJFFNYWLLCJHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H43N7OS/c1-5-19-48-41(14-1)31-34-45-39-60(81-68(45)48)50-21-10-28-59-73(50)83-74-67(58-36-35-43-33-32-42-17-13-37-75-69(42)70(43)79-58)64(49-20-9-26-55-53(49)38-44-15-3-6-24-54(44)77-55)65(51-22-11-27-57-63(51)47-18-4-2-16-46(47)40-76-57)66(72(74)80-59)52-23-12-30-62-71(52)78-56-25-7-8-29-61(56)82-62/h1-40,78,80-81H.

What are the key properties of 1-[3-acridin-1-yl-6-(1H-benzo[g]indol-2-yl)-2-phenanthridin-1-yl-4-(1,10-phenanthrolin-2-yl)-10H-phenothiazin-1-yl]-10H-phenoxazine?

1-[3-acridin-1-yl-6-(1H-benzo[g]indol-2-yl)-2-phenanthridin-1-yl-4-(1,10-phenanthrolin-2-yl)-10H-phenothiazin-1-yl]-10H-phenoxazine has a molecular weight of 1078.27 g/mol, XLogP of 20.21, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-acridin-1-yl-6-(1H-benzo[g]indol-2-yl)-2-phenanthridin-1-yl-4-(1,10-phenanthrolin-2-yl)-10H-phenothiazin-1-yl]-10H-phenoxazine is sourced from PubChem (CID 141203117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).