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

C44H26N4S — CID 176627961

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

21-[3-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene (PubChem CID 176627961) has the molecular formula C44H26N4S and a molecular weight of 642.79 g/mol. Its IUPAC name is 21-[3-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene.

Molecular Properties

• Compound Name: 21-[3-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
• PubChem CID: 176627961
• Molecular Formula: C44H26N4S
• Molecular Weight: 642.79 g/mol
• Exact Mass: 642.19
• IUPAC Name: 21-[3-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene
• SMILES: c1cc(-c2nc3ccccc3nc2-c2ccc3ccccc3c2)cc(-n2c3ccccc3c3c4cccc5c4n(c32)-c2ccccc2S5)c1
• InChI: InChI=1S/C44H26N4S/c1-2-12-28-25-30(24-23-27(28)11-1)42-41(45-34-17-4-5-18-35(34)46-42)29-13-9-14-31(26-29)47-36-19-6-3-15-32(36)40-33-16-10-22-39-43(33)48(44(40)47)37-20-7-8-21-38(37)49-39/h1-26H
• InChIKey: CFMDMCIXUBTRGC-UHFFFAOYSA-N
• XLogP: 11.62
• TPSA: 35.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.79
LogP ≤ 5	11.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 21-[3-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene (CID 176627961) is 21-[3-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene.

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

The canonical SMILES for 21-[3-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene is c1cc(-c2nc3ccccc3nc2-c2ccc3ccccc3c2)cc(-n2c3ccccc3c3c4cccc5c4n(c32)-c2ccccc2S5)c1.

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

The InChIKey is CFMDMCIXUBTRGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4S/c1-2-12-28-25-30(24-23-27(28)11-1)42-41(45-34-17-4-5-18-35(34)46-42)29-13-9-14-31(26-29)47-36-19-6-3-15-32(36)40-33-16-10-22-39-43(33)48(44(40)47)37-20-7-8-21-38(37)49-39/h1-26H.

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

21-[3-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene has a molecular weight of 642.79 g/mol, XLogP of 11.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[3-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-8-thia-1,21-diazahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2,4,6,9,11,13(23),14(22),15,17,19-decaene is sourced from PubChem (CID 176627961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).