15-phenyl-22-(2,3,7-triphenylquinoxalin-6-yl)-16-thia-22-azahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene

C52H31N3S — CID 139336884

IUPAC15-phenyl-22-(2,3,7-triphenylquinoxalin-6-yl)-16-thia-22-azahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene
SMILESc1ccc(-c2cc3nc(-c4ccccc4)c(-c4ccccc4)nc3cc2-n2c3cccc4c3c3c5c(c(-c6ccccc6)sc5ccc32)-c2ccccc2-4)cc1
InChIInChI=1S/C52H31N3S/c1-5-16-32(17-6-1)39-30-40-41(54-51(34-20-9-3-10-21-34)50(53-40)33-18-7-2-8-19-33)31-44(39)55-42-27-15-26-37-36-24-13-14-25-38(36)47-49-45(29-28-43(55)48(49)46(37)42)56-52(47)35-22-11-4-12-23-35/h1-31H
InChIKeyBHQDKQVMKXIULX-UHFFFAOYSA-N
MW729.91 g/mol
LogP14.26
Rot. Bonds5

About 15-phenyl-22-(2,3,7-triphenylquinoxalin-6-yl)-16-thia-22-azahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene

15-phenyl-22-(2,3,7-triphenylquinoxalin-6-yl)-16-thia-22-azahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene (PubChem CID 139336884) has the molecular formula C52H31N3S and a molecular weight of 729.91 g/mol. Its IUPAC name is 15-phenyl-22-(2,3,7-triphenylquinoxalin-6-yl)-16-thia-22-azahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene.

Molecular Properties

Compound Name15-phenyl-22-(2,3,7-triphenylquinoxalin-6-yl)-16-thia-22-azahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene
PubChem CID139336884
Molecular FormulaC52H31N3S
Molecular Weight729.91 g/mol
Exact Mass729.22
IUPAC Name15-phenyl-22-(2,3,7-triphenylquinoxalin-6-yl)-16-thia-22-azahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene
SMILESc1ccc(-c2cc3nc(-c4ccccc4)c(-c4ccccc4)nc3cc2-n2c3cccc4c3c3c5c(c(-c6ccccc6)sc5ccc32)-c2ccccc2-4)cc1
InChIInChI=1S/C52H31N3S/c1-5-16-32(17-6-1)39-30-40-41(54-51(34-20-9-3-10-21-34)50(53-40)33-18-7-2-8-19-33)31-44(39)55-42-27-15-26-37-36-24-13-14-25-38(36)47-49-45(29-28-43(55)48(49)46(37)42)56-52(47)35-22-11-4-12-23-35/h1-31H
InChIKeyBHQDKQVMKXIULX-UHFFFAOYSA-N
XLogP14.26
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500729.91
LogP ≤ 514.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 15-phenyl-22-(2,3,7-triphenylquinoxalin-6-yl)-16-thia-22-azahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene with MolForge

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Related Compounds

15-phenyl-22-(3-phenylquinoxalin-2-yl)-16-thia-22-azahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene
CID 166054787
19-phenyl-26-(3-phenylphenyl)-20-thia-26-azaheptacyclo[16.6.1.13,24.02,11.04,9.012,17.021,25]hexacosa-1(24),2,4,6,8,10,12,14,16,18,21(25),22-dodecaene
CID 139336919
23-(2,3-diphenylquinoxalin-5-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 158064084
17-(4-phenylquinazolin-2-yl)-9-thia-17-azaheptacyclo[11.11.0.02,10.03,8.04,22.016,24.018,23]tetracosa-1(13),2(10),3,5,7,11,14,16(24),18,20,22-undecaene
CID 163895312
23-[3-(4,6-diphenylpyrimidin-2-yl)naphthalen-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 164776811
17-phenyl-23-[3-(3-phenylphenyl)quinoxalin-2-yl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14(22),15,17,19-undecaene
CID 139497871
23-(1-phenylpyrido[1,2-a]pyrazin-5-ium-3-yl)-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 164807976
9-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-4-(6-phenyldibenzothiophen-1-yl)carbazole
CID 164983690
23-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaene
CID 139497776
6-[4-(23-azahexacyclo[12.7.1.13,21.02,7.08,13.018,22]tricosa-1(21),2(7),3,5,8,10,12,14,16,18(22),19-undecaen-23-yl)phenyl]-[1]benzothiolo[2,3-c]quinoline
CID 166896336
9-[3-(2,3-diphenylquinoxalin-5-yl)phenyl]-14-phenyl-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene;14-phenyl-9-(7-phenylquinoxalin-6-yl)-9,14-diazahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3,5,7,11,15(24),16,18,20,22-undecaene
CID 157137649
30-(4-phenylquinazolin-2-yl)-6-thia-30-azaoctacyclo[19.7.1.13,28.02,14.05,13.07,12.015,20.025,29]triaconta-1(28),2(14),3,5(13),7,9,11,15,17,19,21,23,25(29),26-tetradecaene
CID 155009837

Frequently Asked Questions

What is the IUPAC name of 15-phenyl-22-(2,3,7-triphenylquinoxalin-6-yl)-16-thia-22-azahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene?
The IUPAC name of 15-phenyl-22-(2,3,7-triphenylquinoxalin-6-yl)-16-thia-22-azahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene (CID 139336884) is 15-phenyl-22-(2,3,7-triphenylquinoxalin-6-yl)-16-thia-22-azahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene.
What is the SMILES notation for 15-phenyl-22-(2,3,7-triphenylquinoxalin-6-yl)-16-thia-22-azahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene?
The canonical SMILES for 15-phenyl-22-(2,3,7-triphenylquinoxalin-6-yl)-16-thia-22-azahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene is c1ccc(-c2cc3nc(-c4ccccc4)c(-c4ccccc4)nc3cc2-n2c3cccc4c3c3c5c(c(-c6ccccc6)sc5ccc32)-c2ccccc2-4)cc1.
What is the InChIKey of 15-phenyl-22-(2,3,7-triphenylquinoxalin-6-yl)-16-thia-22-azahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene?
The InChIKey is BHQDKQVMKXIULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H31N3S/c1-5-16-32(17-6-1)39-30-40-41(54-51(34-20-9-3-10-21-34)50(53-40)33-18-7-2-8-19-33)31-44(39)55-42-27-15-26-37-36-24-13-14-25-38(36)47-49-45(29-28-43(55)48(49)46(37)42)56-52(47)35-22-11-4-12-23-35/h1-31H.
What are the key properties of 15-phenyl-22-(2,3,7-triphenylquinoxalin-6-yl)-16-thia-22-azahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene?
15-phenyl-22-(2,3,7-triphenylquinoxalin-6-yl)-16-thia-22-azahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene has a molecular weight of 729.91 g/mol, XLogP of 14.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 15-phenyl-22-(2,3,7-triphenylquinoxalin-6-yl)-16-thia-22-azahexacyclo[12.6.1.13,20.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8,10,12,14,17(21),18-decaene is sourced from PubChem (CID 139336884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).