5-[4-naphthalen-2-yl-6-(1,10-phenanthrolin-3-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene

C51H29N7S — CID 176627182

About 5-[4-naphthalen-2-yl-6-(1,10-phenanthrolin-3-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene

5-[4-naphthalen-2-yl-6-(1,10-phenanthrolin-3-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene (PubChem CID 176627182) has the molecular formula C51H29N7S and a molecular weight of 771.91 g/mol. Its IUPAC name is 5-[4-naphthalen-2-yl-6-(1,10-phenanthrolin-3-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene.

Molecular Properties

• Compound Name: 5-[4-naphthalen-2-yl-6-(1,10-phenanthrolin-3-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
• PubChem CID: 176627182
• Molecular Formula: C51H29N7S
• Molecular Weight: 771.91 g/mol
• Exact Mass: 771.22
• IUPAC Name: 5-[4-naphthalen-2-yl-6-(1,10-phenanthrolin-3-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene
• SMILES: c1ccc(-n2c3ccccc3c3c4cccc5c4n(c32)-c2ccc(-c3nc(-c4ccc6ccccc6c4)nc(-c4cnc6c(ccc7cccnc76)c4)n3)cc2S5)cc1
• InChI: InChI=1S/C51H29N7S/c1-2-13-37(14-3-1)57-40-17-7-6-15-38(40)44-39-16-8-18-42-47(39)58(51(44)57)41-24-23-35(28-43(41)59-42)49-54-48(34-22-19-30-10-4-5-11-32(30)26-34)55-50(56-49)36-27-33-21-20-31-12-9-25-52-45(31)46(33)53-29-36/h1-29H
• InChIKey: MJOAFDYKVJJFOH-UHFFFAOYSA-N
• XLogP: 12.63
• TPSA: 74.31 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.91
LogP ≤ 5	12.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-naphthalen-2-yl-6-(1,10-phenanthrolin-3-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?

The IUPAC name of 5-[4-naphthalen-2-yl-6-(1,10-phenanthrolin-3-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene (CID 176627182) is 5-[4-naphthalen-2-yl-6-(1,10-phenanthrolin-3-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene.

What is the SMILES notation for 5-[4-naphthalen-2-yl-6-(1,10-phenanthrolin-3-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?

The canonical SMILES for 5-[4-naphthalen-2-yl-6-(1,10-phenanthrolin-3-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene is c1ccc(-n2c3ccccc3c3c4cccc5c4n(c32)-c2ccc(-c3nc(-c4ccc6ccccc6c4)nc(-c4cnc6c(ccc7cccnc76)c4)n3)cc2S5)cc1.

What is the InChIKey of 5-[4-naphthalen-2-yl-6-(1,10-phenanthrolin-3-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?

The InChIKey is MJOAFDYKVJJFOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N7S/c1-2-13-37(14-3-1)57-40-17-7-6-15-38(40)44-39-16-8-18-42-47(39)58(51(44)57)41-24-23-35(28-43(41)59-42)49-54-48(34-22-19-30-10-4-5-11-32(30)26-34)55-50(56-49)36-27-33-21-20-31-12-9-25-52-45(31)46(33)53-29-36/h1-29H.

What are the key properties of 5-[4-naphthalen-2-yl-6-(1,10-phenanthrolin-3-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene?

5-[4-naphthalen-2-yl-6-(1,10-phenanthrolin-3-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene has a molecular weight of 771.91 g/mol, XLogP of 12.63, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-naphthalen-2-yl-6-(1,10-phenanthrolin-3-yl)-1,3,5-triazin-2-yl]-21-phenyl-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),14(22),15,17,19-decaene is sourced from PubChem (CID 176627182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).