7-anthracen-9-yl-2,3-dichloro-5,14-bis(methylsulfanyl)naphtho[2,3-b]boranthrene

C36H24B2Cl2S2 — CID 174075331

IUPAC7-anthracen-9-yl-2,3-dichloro-5,14-bis(methylsulfanyl)naphtho[2,3-b]boranthrene
SMILESCSB1c2cc(Cl)c(Cl)cc2B(SC)c2cc3c(-c4c5ccccc5cc5ccccc45)c4ccccc4cc3cc21
InChIInChI=1S/C36H24B2Cl2S2/c1-41-37-29-17-24-16-23-11-5-8-14-27(23)36(35-25-12-6-3-9-21(25)15-22-10-4-7-13-26(22)35)28(24)18-30(29)38(42-2)32-20-34(40)33(39)19-31(32)37/h3-20H,1-2H3
InChIKeyUEJFENMQYVHBNF-UHFFFAOYSA-N
MW613.25 g/mol
LogP8.52
Rot. Bonds3

About 7-anthracen-9-yl-2,3-dichloro-5,14-bis(methylsulfanyl)naphtho[2,3-b]boranthrene

7-anthracen-9-yl-2,3-dichloro-5,14-bis(methylsulfanyl)naphtho[2,3-b]boranthrene (PubChem CID 174075331) has the molecular formula C36H24B2Cl2S2 and a molecular weight of 613.25 g/mol. Its IUPAC name is 7-anthracen-9-yl-2,3-dichloro-5,14-bis(methylsulfanyl)naphtho[2,3-b]boranthrene.

Molecular Properties

Compound Name7-anthracen-9-yl-2,3-dichloro-5,14-bis(methylsulfanyl)naphtho[2,3-b]boranthrene
PubChem CID174075331
Molecular FormulaC36H24B2Cl2S2
Molecular Weight613.25 g/mol
Exact Mass612.09
IUPAC Name7-anthracen-9-yl-2,3-dichloro-5,14-bis(methylsulfanyl)naphtho[2,3-b]boranthrene
SMILESCSB1c2cc(Cl)c(Cl)cc2B(SC)c2cc3c(-c4c5ccccc5cc5ccccc45)c4ccccc4cc3cc21
InChIInChI=1S/C36H24B2Cl2S2/c1-41-37-29-17-24-16-23-11-5-8-14-27(23)36(35-25-12-6-3-9-21(25)15-22-10-4-7-13-26(22)35)28(24)18-30(29)38(42-2)32-20-34(40)33(39)19-31(32)37/h3-20H,1-2H3
InChIKeyUEJFENMQYVHBNF-UHFFFAOYSA-N
XLogP8.52
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.25
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7-anthracen-9-yl-2,3-dichloro-5,14-bis(methylsulfanyl)naphtho[2,3-b]boranthrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-anthracen-9-yl-2,3-dichloro-5,14-bis(methylsulfanyl)naphtho[2,3-b]boranthrene?
The IUPAC name of 7-anthracen-9-yl-2,3-dichloro-5,14-bis(methylsulfanyl)naphtho[2,3-b]boranthrene (CID 174075331) is 7-anthracen-9-yl-2,3-dichloro-5,14-bis(methylsulfanyl)naphtho[2,3-b]boranthrene.
What is the SMILES notation for 7-anthracen-9-yl-2,3-dichloro-5,14-bis(methylsulfanyl)naphtho[2,3-b]boranthrene?
The canonical SMILES for 7-anthracen-9-yl-2,3-dichloro-5,14-bis(methylsulfanyl)naphtho[2,3-b]boranthrene is CSB1c2cc(Cl)c(Cl)cc2B(SC)c2cc3c(-c4c5ccccc5cc5ccccc45)c4ccccc4cc3cc21.
What is the InChIKey of 7-anthracen-9-yl-2,3-dichloro-5,14-bis(methylsulfanyl)naphtho[2,3-b]boranthrene?
The InChIKey is UEJFENMQYVHBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H24B2Cl2S2/c1-41-37-29-17-24-16-23-11-5-8-14-27(23)36(35-25-12-6-3-9-21(25)15-22-10-4-7-13-26(22)35)28(24)18-30(29)38(42-2)32-20-34(40)33(39)19-31(32)37/h3-20H,1-2H3.
What are the key properties of 7-anthracen-9-yl-2,3-dichloro-5,14-bis(methylsulfanyl)naphtho[2,3-b]boranthrene?
7-anthracen-9-yl-2,3-dichloro-5,14-bis(methylsulfanyl)naphtho[2,3-b]boranthrene has a molecular weight of 613.25 g/mol, XLogP of 8.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-anthracen-9-yl-2,3-dichloro-5,14-bis(methylsulfanyl)naphtho[2,3-b]boranthrene is sourced from PubChem (CID 174075331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).