2-carbazol-9-yl-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide

C43H28N2O2S2 — CID 138690750

About 2-carbazol-9-yl-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide

2-carbazol-9-yl-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide (PubChem CID 138690750) has the molecular formula C43H28N2O2S2 and a molecular weight of 668.84 g/mol. Its IUPAC name is 2-carbazol-9-yl-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide.

Molecular Properties

• Compound Name: 2-carbazol-9-yl-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide
• PubChem CID: 138690750
• Molecular Formula: C43H28N2O2S2
• Molecular Weight: 668.84 g/mol
• Exact Mass: 668.16
• IUPAC Name: 2-carbazol-9-yl-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide
• SMILES: CC1(C)c2cc(-c3cc4c5ccccc5n5c6sccc6c(c3)c45)ccc2S(=O)(=O)c2ccc(-n3c4ccccc4c4ccccc43)cc21
• InChI: InChI=1S/C43H28N2O2S2/c1-43(2)34-23-25(26-21-32-30-11-5-8-14-38(30)45-41(32)33(22-26)31-19-20-48-42(31)45)15-17-39(34)49(46,47)40-18-16-27(24-35(40)43)44-36-12-6-3-9-28(36)29-10-4-7-13-37(29)44/h3-24H,1-2H3
• InChIKey: GJARGGWKCZILGI-UHFFFAOYSA-N
• XLogP: 11.13
• TPSA: 43.48 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.84
LogP ≤ 5	11.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-carbazol-9-yl-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide?

The IUPAC name of 2-carbazol-9-yl-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide (CID 138690750) is 2-carbazol-9-yl-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide.

What is the SMILES notation for 2-carbazol-9-yl-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide?

The canonical SMILES for 2-carbazol-9-yl-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide is CC1(C)c2cc(-c3cc4c5ccccc5n5c6sccc6c(c3)c45)ccc2S(=O)(=O)c2ccc(-n3c4ccccc4c4ccccc43)cc21.

What is the InChIKey of 2-carbazol-9-yl-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide?

The InChIKey is GJARGGWKCZILGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H28N2O2S2/c1-43(2)34-23-25(26-21-32-30-11-5-8-14-38(30)45-41(32)33(22-26)31-19-20-48-42(31)45)15-17-39(34)49(46,47)40-18-16-27(24-35(40)43)44-36-12-6-3-9-28(36)29-10-4-7-13-37(29)44/h3-24H,1-2H3.

What are the key properties of 2-carbazol-9-yl-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide?

2-carbazol-9-yl-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide has a molecular weight of 668.84 g/mol, XLogP of 11.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-carbazol-9-yl-9,9-dimethyl-7-(3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaen-9-yl)thioxanthene 10,10-dioxide is sourced from PubChem (CID 138690750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).