12-(3-phenylquinoxalin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene

C36H21N3S — CID 134224673

IUPAC12-(3-phenylquinoxalin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
SMILESc1ccc(-c2nc3ccccc3nc2-n2c3cc4c(cc3c3c5ccccc5ccc32)sc2ccccc24)cc1
InChIInChI=1S/C36H21N3S/c1-2-11-23(12-3-1)35-36(38-29-16-8-7-15-28(29)37-35)39-30-19-18-22-10-4-5-13-24(22)34(30)27-21-33-26(20-31(27)39)25-14-6-9-17-32(25)40-33/h1-21H
InChIKeyPZIIRVRDDPCUMA-UHFFFAOYSA-N
MW527.65 g/mol
LogP9.91
Rot. Bonds2

About 12-(3-phenylquinoxalin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene

12-(3-phenylquinoxalin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene (PubChem CID 134224673) has the molecular formula C36H21N3S and a molecular weight of 527.65 g/mol. Its IUPAC name is 12-(3-phenylquinoxalin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene.

Molecular Properties

Compound Name12-(3-phenylquinoxalin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
PubChem CID134224673
Molecular FormulaC36H21N3S
Molecular Weight527.65 g/mol
Exact Mass527.15
IUPAC Name12-(3-phenylquinoxalin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene
SMILESc1ccc(-c2nc3ccccc3nc2-n2c3cc4c(cc3c3c5ccccc5ccc32)sc2ccccc24)cc1
InChIInChI=1S/C36H21N3S/c1-2-11-23(12-3-1)35-36(38-29-16-8-7-15-28(29)37-35)39-30-19-18-22-10-4-5-13-24(22)34(30)27-21-33-26(20-31(27)39)25-14-6-9-17-32(25)40-33/h1-21H
InChIKeyPZIIRVRDDPCUMA-UHFFFAOYSA-N
XLogP9.91
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.65
LogP ≤ 59.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 12-(3-phenylquinoxalin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-(3-phenylquinoxalin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene?
The IUPAC name of 12-(3-phenylquinoxalin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene (CID 134224673) is 12-(3-phenylquinoxalin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene.
What is the SMILES notation for 12-(3-phenylquinoxalin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene?
The canonical SMILES for 12-(3-phenylquinoxalin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene is c1ccc(-c2nc3ccccc3nc2-n2c3cc4c(cc3c3c5ccccc5ccc32)sc2ccccc24)cc1.
What is the InChIKey of 12-(3-phenylquinoxalin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene?
The InChIKey is PZIIRVRDDPCUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H21N3S/c1-2-11-23(12-3-1)35-36(38-29-16-8-7-15-28(29)37-35)39-30-19-18-22-10-4-5-13-24(22)34(30)27-21-33-26(20-31(27)39)25-14-6-9-17-32(25)40-33/h1-21H.
What are the key properties of 12-(3-phenylquinoxalin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene?
12-(3-phenylquinoxalin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene has a molecular weight of 527.65 g/mol, XLogP of 9.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(3-phenylquinoxalin-2-yl)-22-thia-12-azahexacyclo[11.11.0.02,11.03,8.015,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14,16,18,20,23-undecaene is sourced from PubChem (CID 134224673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).