2-(3-phenylquinoxalin-2-yl)-5-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile

C51H29N5S — CID 154991231

IUPAC2-(3-phenylquinoxalin-2-yl)-5-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3c4sc5ccccc5c4c4c5ccccc5n(-c5ccccc5)c4c32)ccc1-c1nc2ccccc2nc1-c1ccccc1
InChIInChI=1S/C51H29N5S/c52-30-32-29-34(27-28-35(32)48-47(31-15-3-1-4-16-31)53-39-22-10-11-23-40(39)54-48)56-42-25-13-8-20-37(42)46-50(56)49-44(45-38-21-9-14-26-43(38)57-51(45)46)36-19-7-12-24-41(36)55(49)33-17-5-2-6-18-33/h1-29H
InChIKeyGMUYJAOCJRPXKI-UHFFFAOYSA-N
MW743.89 g/mol
LogP13.40
Rot. Bonds4

About 2-(3-phenylquinoxalin-2-yl)-5-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile

2-(3-phenylquinoxalin-2-yl)-5-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile (PubChem CID 154991231) has the molecular formula C51H29N5S and a molecular weight of 743.89 g/mol. Its IUPAC name is 2-(3-phenylquinoxalin-2-yl)-5-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile.

Molecular Properties

Compound Name2-(3-phenylquinoxalin-2-yl)-5-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile
PubChem CID154991231
Molecular FormulaC51H29N5S
Molecular Weight743.89 g/mol
Exact Mass743.21
IUPAC Name2-(3-phenylquinoxalin-2-yl)-5-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile
SMILESN#Cc1cc(-n2c3ccccc3c3c4sc5ccccc5c4c4c5ccccc5n(-c5ccccc5)c4c32)ccc1-c1nc2ccccc2nc1-c1ccccc1
InChIInChI=1S/C51H29N5S/c52-30-32-29-34(27-28-35(32)48-47(31-15-3-1-4-16-31)53-39-22-10-11-23-40(39)54-48)56-42-25-13-8-20-37(42)46-50(56)49-44(45-38-21-9-14-26-43(38)57-51(45)46)36-19-7-12-24-41(36)55(49)33-17-5-2-6-18-33/h1-29H
InChIKeyGMUYJAOCJRPXKI-UHFFFAOYSA-N
XLogP13.40
TPSA59.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.89
LogP ≤ 513.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 2-(3-phenylquinoxalin-2-yl)-5-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile with MolForge

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Related Compounds

5-(4-phenylquinazolin-2-yl)-2-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile
CID 154991132
9-phenyl-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-20-thia-9,12-diazapentacyclo[11.7.0.02,10.03,8.014,19]icosa-1(13),2(10),3,5,7,11,14,16,18-nonaene
CID 170063839
21-(2,4-diphenylquinazolin-6-yl)-9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634946
18-(2,4-diphenylquinazolin-6-yl)-9,24-dithia-18-azaoctacyclo[18.11.0.02,10.03,8.011,19.012,17.023,31.025,30]hentriaconta-1(20),2(10),3,5,7,11(19),12,14,16,21,23(31),25,27,29-tetradecaene
CID 146610830
2-[4-([1]benzothiolo[3,2-c]carbazol-5-yl)phenyl]-5-carbazol-9-ylbenzonitrile;5-carbazol-9-yl-2-[4-(14-phenyl-9,14-diazapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-9-yl)phenyl]benzonitrile
CID 163732125
21-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,18-dithia-21-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118634947
4-[4-[4-phenyl-6-[3-(9-phenyl-21-thia-9,18-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 118634452
21-dibenzofuran-2-yl-9-phenyl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-phenyl-21-(4-phenylphenyl)-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;9-phenyl-21-[4-(4-phenylquinazolin-2-yl)phenyl]-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene;4-[4-phenyl-6-[4-(9-phenyl-18-thia-9,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-21-yl)phenyl]-1,3,5-triazin-2-yl]benzonitrile
CID 160551379
5-(27-phenyl-9-oxa-18,27-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-18-yl)-2-(4-phenylquinazolin-2-yl)benzonitrile
CID 154993412
5-(2,3-diphenylquinoxalin-6-yl)-[1]benzothiolo[3,2-c]carbazole
CID 138467912
6-[4-[4-(3-carbazol-9-ylphenyl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 163432035
9-[4-(4,6-diphenyl-2-pyridinyl)phenyl]-18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635083

Frequently Asked Questions

What is the IUPAC name of 2-(3-phenylquinoxalin-2-yl)-5-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile?
The IUPAC name of 2-(3-phenylquinoxalin-2-yl)-5-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile (CID 154991231) is 2-(3-phenylquinoxalin-2-yl)-5-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile.
What is the SMILES notation for 2-(3-phenylquinoxalin-2-yl)-5-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile?
The canonical SMILES for 2-(3-phenylquinoxalin-2-yl)-5-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile is N#Cc1cc(-n2c3ccccc3c3c4sc5ccccc5c4c4c5ccccc5n(-c5ccccc5)c4c32)ccc1-c1nc2ccccc2nc1-c1ccccc1.
What is the InChIKey of 2-(3-phenylquinoxalin-2-yl)-5-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile?
The InChIKey is GMUYJAOCJRPXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29N5S/c52-30-32-29-34(27-28-35(32)48-47(31-15-3-1-4-16-31)53-39-22-10-11-23-40(39)54-48)56-42-25-13-8-20-37(42)46-50(56)49-44(45-38-21-9-14-26-43(38)57-51(45)46)36-19-7-12-24-41(36)55(49)33-17-5-2-6-18-33/h1-29H.
What are the key properties of 2-(3-phenylquinoxalin-2-yl)-5-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile?
2-(3-phenylquinoxalin-2-yl)-5-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile has a molecular weight of 743.89 g/mol, XLogP of 13.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-phenylquinoxalin-2-yl)-5-(21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaen-18-yl)benzonitrile is sourced from PubChem (CID 154991231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).