14-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene

C48H27N3S — CID 134224625

IUPAC14-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene
SMILESc1ccc2cc(-c3nc4ccc5ccccc5c4nc3-n3c4cc5c(cc4c4c6ccccc6ccc43)sc3c4ccccc4ccc53)ccc2c1
InChIInChI=1S/C48H27N3S/c1-2-13-32-25-33(18-17-28(32)9-1)45-48(50-46-35-15-7-4-11-30(35)20-23-40(46)49-45)51-41-24-21-29-10-3-6-14-34(29)44(41)39-27-43-38(26-42(39)51)37-22-19-31-12-5-8-16-36(31)47(37)52-43/h1-27H
InChIKeyWVGAWNLAARZXIH-UHFFFAOYSA-N
MW677.83 g/mol
LogP13.37
Rot. Bonds2

About 14-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene

14-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene (PubChem CID 134224625) has the molecular formula C48H27N3S and a molecular weight of 677.83 g/mol. Its IUPAC name is 14-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene.

Molecular Properties

Compound Name14-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene
PubChem CID134224625
Molecular FormulaC48H27N3S
Molecular Weight677.83 g/mol
Exact Mass677.19
IUPAC Name14-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene
SMILESc1ccc2cc(-c3nc4ccc5ccccc5c4nc3-n3c4cc5c(cc4c4c6ccccc6ccc43)sc3c4ccccc4ccc53)ccc2c1
InChIInChI=1S/C48H27N3S/c1-2-13-32-25-33(18-17-28(32)9-1)45-48(50-46-35-15-7-4-11-30(35)20-23-40(46)49-45)51-41-24-21-29-10-3-6-14-34(29)44(41)39-27-43-38(26-42(39)51)37-22-19-31-12-5-8-16-36(31)47(37)52-43/h1-27H
InChIKeyWVGAWNLAARZXIH-UHFFFAOYSA-N
XLogP13.37
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.83
LogP ≤ 513.37
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 14-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene?
The IUPAC name of 14-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene (CID 134224625) is 14-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene.
What is the SMILES notation for 14-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene?
The canonical SMILES for 14-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene is c1ccc2cc(-c3nc4ccc5ccccc5c4nc3-n3c4cc5c(cc4c4c6ccccc6ccc43)sc3c4ccccc4ccc53)ccc2c1.
What is the InChIKey of 14-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene?
The InChIKey is WVGAWNLAARZXIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H27N3S/c1-2-13-32-25-33(18-17-28(32)9-1)45-48(50-46-35-15-7-4-11-30(35)20-23-40(46)49-45)51-41-24-21-29-10-3-6-14-34(29)44(41)39-27-43-38(26-42(39)51)37-22-19-31-12-5-8-16-36(31)47(37)52-43/h1-27H.
What are the key properties of 14-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene?
14-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene has a molecular weight of 677.83 g/mol, XLogP of 13.37, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(3-naphthalen-2-ylbenzo[h]quinoxalin-2-yl)-28-thia-14-azaheptacyclo[15.11.0.03,15.04,13.05,10.018,27.021,26]octacosa-1,3(15),4(13),5,7,9,11,16,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 134224625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).