10-[4-[(16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaen-4-yl)methyl]-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine

C78H69N3O+2 — CID 123813739

About 10-[4-[(16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaen-4-yl)methyl]-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine

10-[4-[(16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaen-4-yl)methyl]-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine (PubChem CID 123813739) has the molecular formula C78H69N3O+2 and a molecular weight of 1064.43 g/mol. Its IUPAC name is 10-[4-[(16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaen-4-yl)methyl]-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine.

Molecular Properties

• Compound Name: 10-[4-[(16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaen-4-yl)methyl]-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine
• PubChem CID: 123813739
• Molecular Formula: C78H69N3O+2
• Molecular Weight: 1064.43 g/mol
• Exact Mass: 1063.54
• IUPAC Name: 10-[4-[(16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaen-4-yl)methyl]-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine
• SMILES: CCCCc1cccc2c3[n+](ccc12)C1C(C)(CC)C1(Cc1ccc(N2c4ccccc4Oc4cc(-c5ccc6c(c5)C(C)(C)c5cc7c(cc5-6)C(C)(C)c5ccccc5-7)ccc42)cc1-c1c2ccccc2cc[n+]1C)c1ccccc1-3
• InChI: InChI=1S/C78H69N3O/c1-9-11-21-48-23-20-27-58-54(48)39-41-80-73(58)59-26-15-17-29-64(59)78(74(80)77(78,7)10-2)47-52-32-35-53(44-60(52)72-55-24-13-12-22-49(55)38-40-79(72)8)81-68-30-18-19-31-70(68)82-71-43-51(34-37-69(71)81)50-33-36-57-62-46-66-61(45-67(62)76(5,6)65(57)42-50)56-25-14-16-28-63(56)75(66,3)4/h12-20,22-46,74H,9-11,21,47H2,1-8H3/q+2
• InChIKey: YOXOWRZDSFFBGT-UHFFFAOYSA-N
• XLogP: 19.10
• TPSA: 20.23 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1064.43
LogP ≤ 5	19.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10-[4-[(16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaen-4-yl)methyl]-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine?

The IUPAC name of 10-[4-[(16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaen-4-yl)methyl]-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine (CID 123813739) is 10-[4-[(16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaen-4-yl)methyl]-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine.

What is the SMILES notation for 10-[4-[(16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaen-4-yl)methyl]-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine?

The canonical SMILES for 10-[4-[(16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaen-4-yl)methyl]-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine is CCCCc1cccc2c3[n+](ccc12)C1C(C)(CC)C1(Cc1ccc(N2c4ccccc4Oc4cc(-c5ccc6c(c5)C(C)(C)c5cc7c(cc5-6)C(C)(C)c5ccccc5-7)ccc42)cc1-c1c2ccccc2cc[n+]1C)c1ccccc1-3.

What is the InChIKey of 10-[4-[(16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaen-4-yl)methyl]-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine?

The InChIKey is YOXOWRZDSFFBGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H69N3O/c1-9-11-21-48-23-20-27-58-54(48)39-41-80-73(58)59-26-15-17-29-64(59)78(74(80)77(78,7)10-2)47-52-32-35-53(44-60(52)72-55-24-13-12-22-49(55)38-40-79(72)8)81-68-30-18-19-31-70(68)82-71-43-51(34-37-69(71)81)50-33-36-57-62-46-66-61(45-67(62)76(5,6)65(57)42-50)56-25-14-16-28-63(56)75(66,3)4/h12-20,22-46,74H,9-11,21,47H2,1-8H3/q+2.

What are the key properties of 10-[4-[(16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaen-4-yl)methyl]-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine?

10-[4-[(16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaen-4-yl)methyl]-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine has a molecular weight of 1064.43 g/mol, XLogP of 19.10, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[4-[(16-butyl-3-ethyl-3-methyl-1-azoniapentacyclo[9.8.0.02,4.05,10.012,17]nonadeca-1(11),5,7,9,12,14,16,18-octaen-4-yl)methyl]-3-(2-methylisoquinolin-2-ium-1-yl)phenyl]-3-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-2-yl)phenoxazine is sourced from PubChem (CID 123813739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).