2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]

C46H28N4S — CID 71249632

About 2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]

2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene] (PubChem CID 71249632) has the molecular formula C46H28N4S and a molecular weight of 668.83 g/mol. Its IUPAC name is 2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene].

Molecular Properties

• Compound Name: 2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]
• PubChem CID: 71249632
• Molecular Formula: C46H28N4S
• Molecular Weight: 668.83 g/mol
• Exact Mass: 668.20
• IUPAC Name: 2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4cc5c(cc43)Sc3ccccc3N5)n2)cc1
• InChI: InChI=1S/C46H28N4S/c1-3-13-28(14-4-1)43-48-44(29-15-5-2-6-16-29)50-45(49-43)30-23-24-33-31-17-7-9-19-35(31)46(37(33)25-30)36-20-10-8-18-32(36)34-26-40-42(27-38(34)46)51-41-22-12-11-21-39(41)47-40/h1-27,47H
• InChIKey: VMQOPPKKOJPVMV-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 50.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.83
LogP ≤ 5	11.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]?

The IUPAC name of 2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene] (CID 71249632) is 2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene].

What is the SMILES notation for 2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]?

The canonical SMILES for 2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene] is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc4c(c3)C3(c5ccccc5-4)c4ccccc4-c4cc5c(cc43)Sc3ccccc3N5)n2)cc1.

What is the InChIKey of 2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]?

The InChIKey is VMQOPPKKOJPVMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4S/c1-3-13-28(14-4-1)43-48-44(29-15-5-2-6-16-29)50-45(49-43)30-23-24-33-31-17-7-9-19-35(31)46(37(33)25-30)36-20-10-8-18-32(36)34-26-40-42(27-38(34)46)51-41-22-12-11-21-39(41)47-40/h1-27,47H.

What are the key properties of 2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene]?

2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene] has a molecular weight of 668.83 g/mol, XLogP of 11.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-21-azapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaene-10,9'-fluorene] is sourced from PubChem (CID 71249632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).