2-phenyl-5-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl-1,3,4-thiadiazole

C39H23N3S — CID 166995832

About 2-phenyl-5-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl-1,3,4-thiadiazole

2-phenyl-5-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl-1,3,4-thiadiazole (PubChem CID 166995832) has the molecular formula C39H23N3S and a molecular weight of 565.70 g/mol. Its IUPAC name is 2-phenyl-5-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl-1,3,4-thiadiazole.

Molecular Properties

• Compound Name: 2-phenyl-5-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl-1,3,4-thiadiazole
• PubChem CID: 166995832
• Molecular Formula: C39H23N3S
• Molecular Weight: 565.70 g/mol
• Exact Mass: 565.16
• IUPAC Name: 2-phenyl-5-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl-1,3,4-thiadiazole
• SMILES: c1ccc(-c2nnc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-n4c5ccccc5c5cccc3c54)s2)cc1
• InChI: InChI=1S/C39H23N3S/c1-2-11-24(12-3-1)37-40-41-38(43-37)25-21-22-31-29(23-25)26-13-4-6-16-30(26)39(31)32-17-7-9-20-35(32)42-34-19-8-5-14-27(34)28-15-10-18-33(39)36(28)42/h1-23H
• InChIKey: MQGAQMINQJKTOR-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 30.71 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.70
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-5-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl-1,3,4-thiadiazole?

The IUPAC name of 2-phenyl-5-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl-1,3,4-thiadiazole (CID 166995832) is 2-phenyl-5-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl-1,3,4-thiadiazole.

What is the SMILES notation for 2-phenyl-5-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl-1,3,4-thiadiazole?

The canonical SMILES for 2-phenyl-5-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl-1,3,4-thiadiazole is c1ccc(-c2nnc(-c3ccc4c(c3)-c3ccccc3C43c4ccccc4-n4c5ccccc5c5cccc3c54)s2)cc1.

What is the InChIKey of 2-phenyl-5-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl-1,3,4-thiadiazole?

The InChIKey is MQGAQMINQJKTOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H23N3S/c1-2-11-24(12-3-1)37-40-41-38(43-37)25-21-22-31-29(23-25)26-13-4-6-16-30(26)39(31)32-17-7-9-20-35(32)42-34-19-8-5-14-27(34)28-15-10-18-33(39)36(28)42/h1-23H.

What are the key properties of 2-phenyl-5-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl-1,3,4-thiadiazole?

2-phenyl-5-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl-1,3,4-thiadiazole has a molecular weight of 565.70 g/mol, XLogP of 9.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-phenyl-5-spiro[1-azapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14,16,18-nonaene-13,9'-fluorene]-3'-yl-1,3,4-thiadiazole is sourced from PubChem (CID 166995832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).