3,6-dimethyl-9-(1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)carbazole

C38H27NS2Si — CID 153300261

About 3,6-dimethyl-9-(1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)carbazole

3,6-dimethyl-9-(1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)carbazole (PubChem CID 153300261) has the molecular formula C38H27NS2Si and a molecular weight of 589.86 g/mol. Its IUPAC name is 3,6-dimethyl-9-(1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)carbazole.

Molecular Properties

• Compound Name: 3,6-dimethyl-9-(1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)carbazole
• PubChem CID: 153300261
• Molecular Formula: C38H27NS2Si
• Molecular Weight: 589.86 g/mol
• Exact Mass: 589.14
• IUPAC Name: 3,6-dimethyl-9-(1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)carbazole
• SMILES: Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc2c(c1)Sc1cccc3c1[Si]2(c1ccccc1)c1ccccc1S3
• InChI: InChI=1S/C38H27NS2Si/c1-24-15-18-30-28(21-24)29-22-25(2)16-19-31(29)39(30)26-17-20-37-35(23-26)41-34-13-8-12-33-38(34)42(37,27-9-4-3-5-10-27)36-14-7-6-11-32(36)40-33/h3-23H,1-2H3
• InChIKey: MIJVTWJMSQWXGY-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 4.93 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.86
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-9-(1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)carbazole?

The IUPAC name of 3,6-dimethyl-9-(1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)carbazole (CID 153300261) is 3,6-dimethyl-9-(1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)carbazole.

What is the SMILES notation for 3,6-dimethyl-9-(1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)carbazole?

The canonical SMILES for 3,6-dimethyl-9-(1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)carbazole is Cc1ccc2c(c1)c1cc(C)ccc1n2-c1ccc2c(c1)Sc1cccc3c1[Si]2(c1ccccc1)c1ccccc1S3.

What is the InChIKey of 3,6-dimethyl-9-(1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)carbazole?

The InChIKey is MIJVTWJMSQWXGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27NS2Si/c1-24-15-18-30-28(21-24)29-22-25(2)16-19-31(29)39(30)26-17-20-37-35(23-26)41-34-13-8-12-33-38(34)42(37,27-9-4-3-5-10-27)36-14-7-6-11-32(36)40-33/h3-23H,1-2H3.

What are the key properties of 3,6-dimethyl-9-(1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)carbazole?

3,6-dimethyl-9-(1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)carbazole has a molecular weight of 589.86 g/mol, XLogP of 7.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3,6-dimethyl-9-(1-phenyl-8,14-dithia-1-silapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-yl)carbazole is sourced from PubChem (CID 153300261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).