3-chloro-2-[2-(9,9-dimethylfluoren-4-yl)-6-methyl-5-(3-methylnaphthalen-2-yl)benzo[c]carbazol-7-yl]-[1]benzothiolo[2,3-b]pyrazine

C53H36ClN3S — CID 145390485

About 3-chloro-2-[2-(9,9-dimethylfluoren-4-yl)-6-methyl-5-(3-methylnaphthalen-2-yl)benzo[c]carbazol-7-yl]-[1]benzothiolo[2,3-b]pyrazine

3-chloro-2-[2-(9,9-dimethylfluoren-4-yl)-6-methyl-5-(3-methylnaphthalen-2-yl)benzo[c]carbazol-7-yl]-[1]benzothiolo[2,3-b]pyrazine (PubChem CID 145390485) has the molecular formula C53H36ClN3S and a molecular weight of 782.41 g/mol. Its IUPAC name is 3-chloro-2-[2-(9,9-dimethylfluoren-4-yl)-6-methyl-5-(3-methylnaphthalen-2-yl)benzo[c]carbazol-7-yl]-[1]benzothiolo[2,3-b]pyrazine.

Molecular Properties

• Compound Name: 3-chloro-2-[2-(9,9-dimethylfluoren-4-yl)-6-methyl-5-(3-methylnaphthalen-2-yl)benzo[c]carbazol-7-yl]-[1]benzothiolo[2,3-b]pyrazine
• PubChem CID: 145390485
• Molecular Formula: C53H36ClN3S
• Molecular Weight: 782.41 g/mol
• Exact Mass: 781.23
• IUPAC Name: 3-chloro-2-[2-(9,9-dimethylfluoren-4-yl)-6-methyl-5-(3-methylnaphthalen-2-yl)benzo[c]carbazol-7-yl]-[1]benzothiolo[2,3-b]pyrazine
• SMILES: Cc1cc2ccccc2cc1-c1c(C)c2c(c3cc(-c4cccc5c4-c4ccccc4C5(C)C)ccc13)c1ccccc1n2-c1nc2c(nc1Cl)sc1ccccc12
• InChI: InChI=1S/C53H36ClN3S/c1-29-26-31-14-5-6-15-32(31)27-39(29)45-30(2)49-47(37-17-8-11-22-43(37)57(49)51-50(54)56-52-48(55-51)38-18-9-12-23-44(38)58-52)40-28-33(24-25-35(40)45)34-19-13-21-42-46(34)36-16-7-10-20-41(36)53(42,3)4/h5-28H,1-4H3
• InChIKey: CGQMYBFLMXEUCM-UHFFFAOYSA-N
• XLogP: 15.16
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.41
LogP ≤ 5	15.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-[2-(9,9-dimethylfluoren-4-yl)-6-methyl-5-(3-methylnaphthalen-2-yl)benzo[c]carbazol-7-yl]-[1]benzothiolo[2,3-b]pyrazine?

The IUPAC name of 3-chloro-2-[2-(9,9-dimethylfluoren-4-yl)-6-methyl-5-(3-methylnaphthalen-2-yl)benzo[c]carbazol-7-yl]-[1]benzothiolo[2,3-b]pyrazine (CID 145390485) is 3-chloro-2-[2-(9,9-dimethylfluoren-4-yl)-6-methyl-5-(3-methylnaphthalen-2-yl)benzo[c]carbazol-7-yl]-[1]benzothiolo[2,3-b]pyrazine.

What is the SMILES notation for 3-chloro-2-[2-(9,9-dimethylfluoren-4-yl)-6-methyl-5-(3-methylnaphthalen-2-yl)benzo[c]carbazol-7-yl]-[1]benzothiolo[2,3-b]pyrazine?

The canonical SMILES for 3-chloro-2-[2-(9,9-dimethylfluoren-4-yl)-6-methyl-5-(3-methylnaphthalen-2-yl)benzo[c]carbazol-7-yl]-[1]benzothiolo[2,3-b]pyrazine is Cc1cc2ccccc2cc1-c1c(C)c2c(c3cc(-c4cccc5c4-c4ccccc4C5(C)C)ccc13)c1ccccc1n2-c1nc2c(nc1Cl)sc1ccccc12.

What is the InChIKey of 3-chloro-2-[2-(9,9-dimethylfluoren-4-yl)-6-methyl-5-(3-methylnaphthalen-2-yl)benzo[c]carbazol-7-yl]-[1]benzothiolo[2,3-b]pyrazine?

The InChIKey is CGQMYBFLMXEUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36ClN3S/c1-29-26-31-14-5-6-15-32(31)27-39(29)45-30(2)49-47(37-17-8-11-22-43(37)57(49)51-50(54)56-52-48(55-51)38-18-9-12-23-44(38)58-52)40-28-33(24-25-35(40)45)34-19-13-21-42-46(34)36-16-7-10-20-41(36)53(42,3)4/h5-28H,1-4H3.

What are the key properties of 3-chloro-2-[2-(9,9-dimethylfluoren-4-yl)-6-methyl-5-(3-methylnaphthalen-2-yl)benzo[c]carbazol-7-yl]-[1]benzothiolo[2,3-b]pyrazine?

3-chloro-2-[2-(9,9-dimethylfluoren-4-yl)-6-methyl-5-(3-methylnaphthalen-2-yl)benzo[c]carbazol-7-yl]-[1]benzothiolo[2,3-b]pyrazine has a molecular weight of 782.41 g/mol, XLogP of 15.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-[2-(9,9-dimethylfluoren-4-yl)-6-methyl-5-(3-methylnaphthalen-2-yl)benzo[c]carbazol-7-yl]-[1]benzothiolo[2,3-b]pyrazine is sourced from PubChem (CID 145390485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).