10-[3-methyl-4-[5-(3-phenothiazin-10-ylnaphthalen-1-yl)benzo[b][1,4]benzazaborinin-10-yl]naphthalen-2-yl]phenothiazine

C57H38BN3S2 — CID 153468665

About 10-[3-methyl-4-[5-(3-phenothiazin-10-ylnaphthalen-1-yl)benzo[b][1,4]benzazaborinin-10-yl]naphthalen-2-yl]phenothiazine

10-[3-methyl-4-[5-(3-phenothiazin-10-ylnaphthalen-1-yl)benzo[b][1,4]benzazaborinin-10-yl]naphthalen-2-yl]phenothiazine (PubChem CID 153468665) has the molecular formula C57H38BN3S2 and a molecular weight of 839.90 g/mol. Its IUPAC name is 10-[3-methyl-4-[5-(3-phenothiazin-10-ylnaphthalen-1-yl)benzo[b][1,4]benzazaborinin-10-yl]naphthalen-2-yl]phenothiazine.

Molecular Properties

• Compound Name: 10-[3-methyl-4-[5-(3-phenothiazin-10-ylnaphthalen-1-yl)benzo[b][1,4]benzazaborinin-10-yl]naphthalen-2-yl]phenothiazine
• PubChem CID: 153468665
• Molecular Formula: C57H38BN3S2
• Molecular Weight: 839.90 g/mol
• Exact Mass: 839.26
• IUPAC Name: 10-[3-methyl-4-[5-(3-phenothiazin-10-ylnaphthalen-1-yl)benzo[b][1,4]benzazaborinin-10-yl]naphthalen-2-yl]phenothiazine
• SMILES: Cc1c(N2c3ccccc3Sc3ccccc32)cc2ccccc2c1B1c2ccccc2N(c2cc(N3c4ccccc4Sc4ccccc43)cc3ccccc23)c2ccccc21
• InChI: InChI=1S/C57H38BN3S2/c1-37-51(61-49-28-12-16-32-55(49)63-56-33-17-13-29-50(56)61)35-39-19-3-5-21-42(39)57(37)58-43-22-6-8-24-45(43)60(46-25-9-7-23-44(46)58)52-36-40(34-38-18-2-4-20-41(38)52)59-47-26-10-14-30-53(47)62-54-31-15-11-27-48(54)59/h2-36H,1H3
• InChIKey: BFSUCBRYXMTSOC-UHFFFAOYSA-N
• XLogP: 14.47
• TPSA: 9.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.90
LogP ≤ 5	14.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 10-[3-methyl-4-[5-(3-phenothiazin-10-ylnaphthalen-1-yl)benzo[b][1,4]benzazaborinin-10-yl]naphthalen-2-yl]phenothiazine?

The IUPAC name of 10-[3-methyl-4-[5-(3-phenothiazin-10-ylnaphthalen-1-yl)benzo[b][1,4]benzazaborinin-10-yl]naphthalen-2-yl]phenothiazine (CID 153468665) is 10-[3-methyl-4-[5-(3-phenothiazin-10-ylnaphthalen-1-yl)benzo[b][1,4]benzazaborinin-10-yl]naphthalen-2-yl]phenothiazine.

What is the SMILES notation for 10-[3-methyl-4-[5-(3-phenothiazin-10-ylnaphthalen-1-yl)benzo[b][1,4]benzazaborinin-10-yl]naphthalen-2-yl]phenothiazine?

The canonical SMILES for 10-[3-methyl-4-[5-(3-phenothiazin-10-ylnaphthalen-1-yl)benzo[b][1,4]benzazaborinin-10-yl]naphthalen-2-yl]phenothiazine is Cc1c(N2c3ccccc3Sc3ccccc32)cc2ccccc2c1B1c2ccccc2N(c2cc(N3c4ccccc4Sc4ccccc43)cc3ccccc23)c2ccccc21.

What is the InChIKey of 10-[3-methyl-4-[5-(3-phenothiazin-10-ylnaphthalen-1-yl)benzo[b][1,4]benzazaborinin-10-yl]naphthalen-2-yl]phenothiazine?

The InChIKey is BFSUCBRYXMTSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H38BN3S2/c1-37-51(61-49-28-12-16-32-55(49)63-56-33-17-13-29-50(56)61)35-39-19-3-5-21-42(39)57(37)58-43-22-6-8-24-45(43)60(46-25-9-7-23-44(46)58)52-36-40(34-38-18-2-4-20-41(38)52)59-47-26-10-14-30-53(47)62-54-31-15-11-27-48(54)59/h2-36H,1H3.

What are the key properties of 10-[3-methyl-4-[5-(3-phenothiazin-10-ylnaphthalen-1-yl)benzo[b][1,4]benzazaborinin-10-yl]naphthalen-2-yl]phenothiazine?

10-[3-methyl-4-[5-(3-phenothiazin-10-ylnaphthalen-1-yl)benzo[b][1,4]benzazaborinin-10-yl]naphthalen-2-yl]phenothiazine has a molecular weight of 839.90 g/mol, XLogP of 14.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 10-[3-methyl-4-[5-(3-phenothiazin-10-ylnaphthalen-1-yl)benzo[b][1,4]benzazaborinin-10-yl]naphthalen-2-yl]phenothiazine is sourced from PubChem (CID 153468665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).