22-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene

C44H25N3S — CID 134224732

IUPAC22-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
SMILESc1ccc2cc(-c3nc4ccc5ccccc5c4nc3-n3c4ccccc4c4cc5sc6c7ccccc7ccc6c5cc43)ccc2c1
InChIInChI=1S/C44H25N3S/c1-2-12-29-23-30(18-17-26(29)9-1)41-44(46-42-31-13-5-3-10-27(31)20-22-37(42)45-41)47-38-16-8-7-15-33(38)35-25-40-36(24-39(35)47)34-21-19-28-11-4-6-14-32(28)43(34)48-40/h1-25H
InChIKeyMTTDVAQFBYWRTL-UHFFFAOYSA-N
MW627.77 g/mol
LogP12.22
Rot. Bonds2

About 22-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene

22-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene (PubChem CID 134224732) has the molecular formula C44H25N3S and a molecular weight of 627.77 g/mol. Its IUPAC name is 22-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene.

Molecular Properties

Compound Name22-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
PubChem CID134224732
Molecular FormulaC44H25N3S
Molecular Weight627.77 g/mol
Exact Mass627.18
IUPAC Name22-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene
SMILESc1ccc2cc(-c3nc4ccc5ccccc5c4nc3-n3c4ccccc4c4cc5sc6c7ccccc7ccc6c5cc43)ccc2c1
InChIInChI=1S/C44H25N3S/c1-2-12-29-23-30(18-17-26(29)9-1)41-44(46-42-31-13-5-3-10-27(31)20-22-37(42)45-41)47-38-16-8-7-15-33(38)35-25-40-36(24-39(35)47)34-21-19-28-11-4-6-14-32(28)43(34)48-40/h1-25H
InChIKeyMTTDVAQFBYWRTL-UHFFFAOYSA-N
XLogP12.22
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.77
LogP ≤ 512.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 22-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
The IUPAC name of 22-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene (CID 134224732) is 22-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene.
What is the SMILES notation for 22-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
The canonical SMILES for 22-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene is c1ccc2cc(-c3nc4ccc5ccccc5c4nc3-n3c4ccccc4c4cc5sc6c7ccccc7ccc6c5cc43)ccc2c1.
What is the InChIKey of 22-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
The InChIKey is MTTDVAQFBYWRTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25N3S/c1-2-12-29-23-30(18-17-26(29)9-1)41-44(46-42-31-13-5-3-10-27(31)20-22-37(42)45-41)47-38-16-8-7-15-33(38)35-25-40-36(24-39(35)47)34-21-19-28-11-4-6-14-32(28)43(34)48-40/h1-25H.
What are the key properties of 22-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene?
22-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene has a molecular weight of 627.77 g/mol, XLogP of 12.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 22-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-12-thia-22-azahexacyclo[11.11.0.02,11.05,10.015,23.016,21]tetracosa-1(24),2(11),3,5,7,9,13,15(23),16,18,20-undecaene is sourced from PubChem (CID 134224732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).