21-phenyl-16-[4-[3-(4-phenylphenyl)quinoxalin-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

C52H32N4S — CID 176627540

About 21-phenyl-16-[4-[3-(4-phenylphenyl)quinoxalin-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-phenyl-16-[4-[3-(4-phenylphenyl)quinoxalin-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 176627540) has the molecular formula C52H32N4S and a molecular weight of 744.92 g/mol. Its IUPAC name is 21-phenyl-16-[4-[3-(4-phenylphenyl)quinoxalin-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-phenyl-16-[4-[3-(4-phenylphenyl)quinoxalin-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: 176627540
• Molecular Formula: C52H32N4S
• Molecular Weight: 744.92 g/mol
• Exact Mass: 744.23
• IUPAC Name: 21-phenyl-16-[4-[3-(4-phenylphenyl)quinoxalin-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: c1ccc(-c2ccc(-c3nc4ccccc4nc3-c3ccc(-c4cccc5c4c4c6cccc7c6n(c4n5-c4ccccc4)-c4ccccc4S7)cc3)cc2)cc1
• InChI: InChI=1S/C52H32N4S/c1-3-13-33(14-4-1)34-25-29-36(30-26-34)49-50(54-42-20-8-7-19-41(42)53-49)37-31-27-35(28-32-37)39-17-11-22-44-47(39)48-40-18-12-24-46-51(40)56(43-21-9-10-23-45(43)57-46)52(48)55(44)38-15-5-2-6-16-38/h1-32H
• InChIKey: HCUMYCPGKNYENG-UHFFFAOYSA-N
• XLogP: 13.80
• TPSA: 35.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	744.92
LogP ≤ 5	13.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 21-phenyl-16-[4-[3-(4-phenylphenyl)quinoxalin-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-phenyl-16-[4-[3-(4-phenylphenyl)quinoxalin-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 176627540) is 21-phenyl-16-[4-[3-(4-phenylphenyl)quinoxalin-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-phenyl-16-[4-[3-(4-phenylphenyl)quinoxalin-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-phenyl-16-[4-[3-(4-phenylphenyl)quinoxalin-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 c1ccc(-c2ccc(-c3nc4ccccc4nc3-c3ccc(-c4cccc5c4c4c6cccc7c6n(c4n5-c4ccccc4)-c4ccccc4S7)cc3)cc2)cc1.

What is the InChIKey of 21-phenyl-16-[4-[3-(4-phenylphenyl)quinoxalin-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 HCUMYCPGKNYENG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H32N4S/c1-3-13-33(14-4-1)34-25-29-36(30-26-34)49-50(54-42-20-8-7-19-41(42)53-49)37-31-27-35(28-32-37)39-17-11-22-44-47(39)48-40-18-12-24-46-51(40)56(43-21-9-10-23-45(43)57-46)52(48)55(44)38-15-5-2-6-16-38/h1-32H.

What are the key properties of 21-phenyl-16-[4-[3-(4-phenylphenyl)quinoxalin-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-phenyl-16-[4-[3-(4-phenylphenyl)quinoxalin-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 744.92 g/mol, XLogP of 13.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 21-phenyl-16-[4-[3-(4-phenylphenyl)quinoxalin-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 176627540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).