tri(propan-2-yl)-[2-[1,2,3,4-tetrachloro-6-[2-tri(propan-2-yl)silylethynyl]benzo[b]phenazin-11-yl]ethynyl]silane

C38H46Cl4N2Si2 — CID 46897883

About tri(propan-2-yl)-[2-[1,2,3,4-tetrachloro-6-[2-tri(propan-2-yl)silylethynyl]benzo[b]phenazin-11-yl]ethynyl]silane

tri(propan-2-yl)-[2-[1,2,3,4-tetrachloro-6-[2-tri(propan-2-yl)silylethynyl]benzo[b]phenazin-11-yl]ethynyl]silane (PubChem CID 46897883) has the molecular formula C38H46Cl4N2Si2 and a molecular weight of 728.78 g/mol. Its IUPAC name is tri(propan-2-yl)-[2-[1,2,3,4-tetrachloro-6-[2-tri(propan-2-yl)silylethynyl]benzo[b]phenazin-11-yl]ethynyl]silane.

Molecular Properties

• Compound Name: tri(propan-2-yl)-[2-[1,2,3,4-tetrachloro-6-[2-tri(propan-2-yl)silylethynyl]benzo[b]phenazin-11-yl]ethynyl]silane
• PubChem CID: 46897883
• Molecular Formula: C38H46Cl4N2Si2
• Molecular Weight: 728.78 g/mol
• Exact Mass: 726.20
• IUPAC Name: tri(propan-2-yl)-[2-[1,2,3,4-tetrachloro-6-[2-tri(propan-2-yl)silylethynyl]benzo[b]phenazin-11-yl]ethynyl]silane
• SMILES: CC(C)[Si](C#Cc1c2ccccc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc3c(Cl)c(Cl)c(Cl)c(Cl)c3nc12)(C(C)C)C(C)C
• InChI: InChI=1S/C38H46Cl4N2Si2/c1-21(2)45(22(3)4,23(5)6)19-17-29-27-15-13-14-16-28(27)30(18-20-46(24(7)8,25(9)10)26(11)12)36-35(29)43-37-33(41)31(39)32(40)34(42)38(37)44-36/h13-16,21-26H,1-12H3
• InChIKey: HZHREHIWDUBJID-UHFFFAOYSA-N
• XLogP: 13.69
• TPSA: 25.78 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.78
LogP ≤ 5	13.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tri(propan-2-yl)-[2-[1,2,3,4-tetrachloro-6-[2-tri(propan-2-yl)silylethynyl]benzo[b]phenazin-11-yl]ethynyl]silane?

The IUPAC name of tri(propan-2-yl)-[2-[1,2,3,4-tetrachloro-6-[2-tri(propan-2-yl)silylethynyl]benzo[b]phenazin-11-yl]ethynyl]silane (CID 46897883) is tri(propan-2-yl)-[2-[1,2,3,4-tetrachloro-6-[2-tri(propan-2-yl)silylethynyl]benzo[b]phenazin-11-yl]ethynyl]silane.

What is the SMILES notation for tri(propan-2-yl)-[2-[1,2,3,4-tetrachloro-6-[2-tri(propan-2-yl)silylethynyl]benzo[b]phenazin-11-yl]ethynyl]silane?

The canonical SMILES for tri(propan-2-yl)-[2-[1,2,3,4-tetrachloro-6-[2-tri(propan-2-yl)silylethynyl]benzo[b]phenazin-11-yl]ethynyl]silane is CC(C)[Si](C#Cc1c2ccccc2c(C#C[Si](C(C)C)(C(C)C)C(C)C)c2nc3c(Cl)c(Cl)c(Cl)c(Cl)c3nc12)(C(C)C)C(C)C.

What is the InChIKey of tri(propan-2-yl)-[2-[1,2,3,4-tetrachloro-6-[2-tri(propan-2-yl)silylethynyl]benzo[b]phenazin-11-yl]ethynyl]silane?

The InChIKey is HZHREHIWDUBJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46Cl4N2Si2/c1-21(2)45(22(3)4,23(5)6)19-17-29-27-15-13-14-16-28(27)30(18-20-46(24(7)8,25(9)10)26(11)12)36-35(29)43-37-33(41)31(39)32(40)34(42)38(37)44-36/h13-16,21-26H,1-12H3.

What are the key properties of tri(propan-2-yl)-[2-[1,2,3,4-tetrachloro-6-[2-tri(propan-2-yl)silylethynyl]benzo[b]phenazin-11-yl]ethynyl]silane?

tri(propan-2-yl)-[2-[1,2,3,4-tetrachloro-6-[2-tri(propan-2-yl)silylethynyl]benzo[b]phenazin-11-yl]ethynyl]silane has a molecular weight of 728.78 g/mol, XLogP of 13.69, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for tri(propan-2-yl)-[2-[1,2,3,4-tetrachloro-6-[2-tri(propan-2-yl)silylethynyl]benzo[b]phenazin-11-yl]ethynyl]silane is sourced from PubChem (CID 46897883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).