15-phenyl-11-(3-phenylquinoxalin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene

C44H26N4S — CID 129141998

IUPAC15-phenyl-11-(3-phenylquinoxalin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
SMILESc1ccc(-c2nc3ccccc3nc2-n2c3ccccc3c3cc4c5ccc6c7ccccc7sc6c5n(-c5ccccc5)c4cc32)cc1
InChIInChI=1S/C44H26N4S/c1-3-13-27(14-4-1)41-44(46-36-20-10-9-19-35(36)45-41)48-37-21-11-7-17-29(37)33-25-34-31-23-24-32-30-18-8-12-22-40(30)49-43(32)42(31)47(38(34)26-39(33)48)28-15-5-2-6-16-28/h1-26H
InChIKeyDFQLHGAGQSVIMT-UHFFFAOYSA-N
MW642.79 g/mol
LogP11.86
Rot. Bonds3

About 15-phenyl-11-(3-phenylquinoxalin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene

15-phenyl-11-(3-phenylquinoxalin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene (PubChem CID 129141998) has the molecular formula C44H26N4S and a molecular weight of 642.79 g/mol. Its IUPAC name is 15-phenyl-11-(3-phenylquinoxalin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene.

Molecular Properties

Compound Name15-phenyl-11-(3-phenylquinoxalin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
PubChem CID129141998
Molecular FormulaC44H26N4S
Molecular Weight642.79 g/mol
Exact Mass642.19
IUPAC Name15-phenyl-11-(3-phenylquinoxalin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
SMILESc1ccc(-c2nc3ccccc3nc2-n2c3ccccc3c3cc4c5ccc6c7ccccc7sc6c5n(-c5ccccc5)c4cc32)cc1
InChIInChI=1S/C44H26N4S/c1-3-13-27(14-4-1)41-44(46-36-20-10-9-19-35(36)45-41)48-37-21-11-7-17-29(37)33-25-34-31-23-24-32-30-18-8-12-22-40(30)49-43(32)42(31)47(38(34)26-39(33)48)28-15-5-2-6-16-28/h1-26H
InChIKeyDFQLHGAGQSVIMT-UHFFFAOYSA-N
XLogP11.86
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.79
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 15-phenyl-11-(3-phenylquinoxalin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene with MolForge

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Related Compounds

15-phenyl-11-[4-(4-phenylquinolin-2-yl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 118546087
15-(4,6-diphenyl-1,3,5-triazin-2-yl)-11-phenyl-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 129141969
15-phenyl-11-[3-(4-phenylphenyl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene;15-phenyl-11-[4-(3-phenylphenyl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 161459940
15-(6-methylcyclohexa-1,3-dien-1-yl)-11-[4-(3-phenylquinoxalin-2-yl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 118546045
11-phenyl-8-[9-(3-phenylquinoxalin-2-yl)carbazol-3-yl]benzo[a]carbazole
CID 155114491
2-phenyl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylquinoxalin-2-yl)carbazole;3-phenyl-6-(9-phenylcarbazol-3-yl)-9-(3-phenylquinoxalin-2-yl)carbazole
CID 157299308
11-(4-naphthalen-2-ylphenyl)-15-phenyl-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene;11-naphthalen-2-yl-15-phenyl-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene;15-phenyl-11-[4-(3-phenylphenyl)phenyl]-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 158473976
23-[4-(21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaen-22-yl)phenyl]-10-phenyl-15-thia-10,23-diazahexacyclo[11.10.0.03,11.04,9.014,22.016,21]tricosa-1(13),2,4,6,8,11,14(22),16,18,20-decaene
CID 121474796
12-[4-[4-(9-phenylcarbazol-3-yl)phenyl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 90050986
12-[3-[6-[3-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]-4-[4-([1]benzothiolo[2,3-a]carbazol-12-yl)phenyl]quinazolin-2-yl]phenyl]-[1]benzothiolo[2,3-a]carbazole
CID 126630940
3-benzo[a]carbazol-11-yl-5-(3-dibenzothiophen-4-ylquinoxalin-2-yl)benzo[b]carbazole
CID 146375318
18-phenyl-11-[3-[4-(2-phenylquinazolin-4-yl)phenyl]phenyl]-15-thia-11,18-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene
CID 130397981

Frequently Asked Questions

What is the IUPAC name of 15-phenyl-11-(3-phenylquinoxalin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene?
The IUPAC name of 15-phenyl-11-(3-phenylquinoxalin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene (CID 129141998) is 15-phenyl-11-(3-phenylquinoxalin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene.
What is the SMILES notation for 15-phenyl-11-(3-phenylquinoxalin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene?
The canonical SMILES for 15-phenyl-11-(3-phenylquinoxalin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene is c1ccc(-c2nc3ccccc3nc2-n2c3ccccc3c3cc4c5ccc6c7ccccc7sc6c5n(-c5ccccc5)c4cc32)cc1.
What is the InChIKey of 15-phenyl-11-(3-phenylquinoxalin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene?
The InChIKey is DFQLHGAGQSVIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H26N4S/c1-3-13-27(14-4-1)41-44(46-36-20-10-9-19-35(36)45-41)48-37-21-11-7-17-29(37)33-25-34-31-23-24-32-30-18-8-12-22-40(30)49-43(32)42(31)47(38(34)26-39(33)48)28-15-5-2-6-16-28/h1-26H.
What are the key properties of 15-phenyl-11-(3-phenylquinoxalin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene?
15-phenyl-11-(3-phenylquinoxalin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene has a molecular weight of 642.79 g/mol, XLogP of 11.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 15-phenyl-11-(3-phenylquinoxalin-2-yl)-18-thia-11,15-diazaheptacyclo[14.11.0.02,14.04,12.05,10.017,25.019,24]heptacosa-1(16),2(14),3,5,7,9,12,17(25),19,21,23,26-dodecaene is sourced from PubChem (CID 129141998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).