14-(3-phenylquinoxalin-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

C40H23N3S — CID 134224627

IUPAC14-(3-phenylquinoxalin-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
SMILESc1ccc(-c2nc3ccccc3nc2-n2c3cc4c(cc3c3c5ccccc5ccc32)sc2c3ccccc3ccc42)cc1
InChIInChI=1S/C40H23N3S/c1-2-12-26(13-3-1)38-40(42-33-17-9-8-16-32(33)41-38)43-34-21-19-24-10-4-6-14-27(24)37(34)31-23-36-30(22-35(31)43)29-20-18-25-11-5-7-15-28(25)39(29)44-36/h1-23H
InChIKeyFAPRJQCPYBPETG-UHFFFAOYSA-N
MW577.71 g/mol
LogP11.07
Rot. Bonds2

About 14-(3-phenylquinoxalin-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-phenylquinoxalin-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 134224627) has the molecular formula C40H23N3S and a molecular weight of 577.71 g/mol. Its IUPAC name is 14-(3-phenylquinoxalin-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-phenylquinoxalin-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 CID134224627
Molecular FormulaC40H23N3S
Molecular Weight577.71 g/mol
Exact Mass577.16
IUPAC Name14-(3-phenylquinoxalin-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
SMILESc1ccc(-c2nc3ccccc3nc2-n2c3cc4c(cc3c3c5ccccc5ccc32)sc2c3ccccc3ccc42)cc1
InChIInChI=1S/C40H23N3S/c1-2-12-26(13-3-1)38-40(42-33-17-9-8-16-32(33)41-38)43-34-21-19-24-10-4-6-14-27(24)37(34)31-23-36-30(22-35(31)43)29-20-18-25-11-5-7-15-28(25)39(29)44-36/h1-23H
InChIKeyFAPRJQCPYBPETG-UHFFFAOYSA-N
XLogP11.07
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.71
LogP ≤ 511.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 14-(3-phenylquinoxalin-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 14-(3-phenylquinoxalin-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-phenylquinoxalin-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 134224627) is 14-(3-phenylquinoxalin-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-phenylquinoxalin-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-phenylquinoxalin-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 c1ccc(-c2nc3ccccc3nc2-n2c3cc4c(cc3c3c5ccccc5ccc32)sc2c3ccccc3ccc42)cc1.
What is the InChIKey of 14-(3-phenylquinoxalin-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 FAPRJQCPYBPETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3S/c1-2-12-26(13-3-1)38-40(42-33-17-9-8-16-32(33)41-38)43-34-21-19-24-10-4-6-14-27(24)37(34)31-23-36-30(22-35(31)43)29-20-18-25-11-5-7-15-28(25)39(29)44-36/h1-23H.
What are the key properties of 14-(3-phenylquinoxalin-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-phenylquinoxalin-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 577.71 g/mol, XLogP of 11.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 14-(3-phenylquinoxalin-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 134224627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).