3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-3,18-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17(22),18,20-decaene-23,9'-fluorene]

C47H27N5S — CID 134354129

About 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-3,18-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17(22),18,20-decaene-23,9'-fluorene]

3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-3,18-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17(22),18,20-decaene-23,9'-fluorene] (PubChem CID 134354129) has the molecular formula C47H27N5S and a molecular weight of 693.84 g/mol. Its IUPAC name is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-3,18-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17(22),18,20-decaene-23,9'-fluorene].

Molecular Properties

• Compound Name: 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-3,18-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17(22),18,20-decaene-23,9'-fluorene]
• PubChem CID: 134354129
• Molecular Formula: C47H27N5S
• Molecular Weight: 693.84 g/mol
• Exact Mass: 693.20
• IUPAC Name: 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-3,18-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17(22),18,20-decaene-23,9'-fluorene]
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5ccsc5c5c(c43)C3(c4ccccc4-c4ccccc43)c3cccnc3-5)n2)cc1
• InChI: InChI=1S/C47H27N5S/c1-3-14-28(15-4-1)44-49-45(29-16-5-2-6-17-29)51-46(50-44)52-37-24-12-9-20-32(37)38-33-25-27-53-43(33)39-40(42(38)52)47(36-23-13-26-48-41(36)39)34-21-10-7-18-30(34)31-19-8-11-22-35(31)47/h1-27H
• InChIKey: OGEJFZOQVOFUQC-UHFFFAOYSA-N
• XLogP: 11.26
• TPSA: 56.49 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	693.84
LogP ≤ 5	11.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-3,18-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17(22),18,20-decaene-23,9'-fluorene]?

The IUPAC name of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-3,18-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17(22),18,20-decaene-23,9'-fluorene] (CID 134354129) is 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-3,18-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17(22),18,20-decaene-23,9'-fluorene].

What is the SMILES notation for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-3,18-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17(22),18,20-decaene-23,9'-fluorene]?

The canonical SMILES for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-3,18-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17(22),18,20-decaene-23,9'-fluorene] is c1ccc(-c2nc(-c3ccccc3)nc(-n3c4ccccc4c4c5ccsc5c5c(c43)C3(c4ccccc4-c4ccccc43)c3cccnc3-5)n2)cc1.

What is the InChIKey of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-3,18-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17(22),18,20-decaene-23,9'-fluorene]?

The InChIKey is OGEJFZOQVOFUQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H27N5S/c1-3-14-28(15-4-1)44-49-45(29-16-5-2-6-17-29)51-46(50-44)52-37-24-12-9-20-32(37)38-33-25-27-53-43(33)39-40(42(38)52)47(36-23-13-26-48-41(36)39)34-21-10-7-18-30(34)31-19-8-11-22-35(31)47/h1-27H.

What are the key properties of 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-3,18-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17(22),18,20-decaene-23,9'-fluorene]?

3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-3,18-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17(22),18,20-decaene-23,9'-fluorene] has a molecular weight of 693.84 g/mol, XLogP of 11.26, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[14-thia-3,18-diazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,12,15,17(22),18,20-decaene-23,9'-fluorene] is sourced from PubChem (CID 134354129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).