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

C40H23N3S — CID 166054787

IUPAC15-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
SMILESc1ccc(-c2nc3ccccc3nc2-n2c3cccc4c3c3c5c(c(-c6ccccc6)sc5ccc32)-c2ccccc2-4)cc1
InChIInChI=1S/C40H23N3S/c1-3-12-24(13-4-1)38-40(42-30-20-10-9-19-29(30)41-38)43-31-21-11-18-27-26-16-7-8-17-28(26)35-37-33(23-22-32(43)36(37)34(27)31)44-39(35)25-14-5-2-6-15-25/h1-23H
InChIKeyGUAOSPNPSVWCIS-UHFFFAOYSA-N
MW577.71 g/mol
LogP10.92
Rot. Bonds3

About 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

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 (PubChem CID 166054787) has the molecular formula C40H23N3S and a molecular weight of 577.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name15-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
PubChem CID166054787
Molecular FormulaC40H23N3S
Molecular Weight577.71 g/mol
Exact Mass577.16
IUPAC Name15-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
SMILESc1ccc(-c2nc3ccccc3nc2-n2c3cccc4c3c3c5c(c(-c6ccccc6)sc5ccc32)-c2ccccc2-4)cc1
InChIInChI=1S/C40H23N3S/c1-3-12-24(13-4-1)38-40(42-30-20-10-9-19-29(30)41-38)43-31-21-11-18-27-26-16-7-8-17-28(26)35-37-33(23-22-32(43)36(37)34(27)31)44-39(35)25-14-5-2-6-15-25/h1-23H
InChIKeyGUAOSPNPSVWCIS-UHFFFAOYSA-N
XLogP10.92
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.71
LogP ≤ 510.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

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
14-(3-phenylquinoxalin-2-yl)-9-thia-14-azapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaene
CID 139422459
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
22-phenyl-18-(3-phenylquinoxalin-2-yl)-18-azaheptacyclo[12.11.0.02,11.03,8.04,23.017,25.019,24]pentacosa-1(14),2(11),3(8),4,6,9,12,15,17(25),19(24),20,22-dodecaene
CID 162770291
19-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),3,5,8,10,12,14,16,18(22),19-undecaene
CID 139497799
23-(3-naphthalen-2-ylquinoxalin-2-yl)-3-phenyl-23-azahexacyclo[12.7.1.16,9.02,7.08,13.018,22]tricosa-1(21),2,4,6,8(13),9,11,14,16,18(22),19-undecaene
CID 164840602
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
15-(3-phenylquinoxalin-2-yl)-10,20-dioxa-15-azaoctacyclo[14.11.0.02,14.03,11.04,9.05,25.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene;20-(3-phenylquinoxalin-2-yl)-10,15-dioxa-20-azaoctacyclo[14.11.0.02,14.03,11.04,9.05,25.019,27.021,26]heptacosa-1(16),2(14),3(11),4,6,8,12,17,19(27),21,23,25-dodecaene;26-(3-phenylquinoxalin-2-yl)-25-oxa-26-azaheptacyclo[20.2.1.110,13.05,24.06,11.012,17.018,23]hexacosa-1,3,5,7,9,11,13,15,17,19,21,23-dodecaene
CID 165096046
30-[4-(4-carbazol-9-ylphenyl)phenyl]-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;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;30-(3-phenylquinoxalin-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 158387584
10-phenyl-30-(3-phenylquinoxalin-2-yl)-10,30-diazaoctacyclo[19.7.1.113,16.02,14.03,11.04,9.015,20.025,29]triaconta-1(28),2,4,6,8,11,13,15(20),16,18,21,23,25(29),26-tetradecaene
CID 155429520
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
1-naphtho[2,1-b][1]benzothiol-10-yl-9-(3-phenylquinoxalin-2-yl)carbazole
CID 142571936

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(-c2nc3ccccc3nc2-n2c3cccc4c3c3c5c(c(-c6ccccc6)sc5ccc32)-c2ccccc2-4)cc1.
What is the InChIKey of 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?
The InChIKey is GUAOSPNPSVWCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H23N3S/c1-3-12-24(13-4-1)38-40(42-30-20-10-9-19-29(30)41-38)43-31-21-11-18-27-26-16-7-8-17-28(26)35-37-33(23-22-32(43)36(37)34(27)31)44-39(35)25-14-5-2-6-15-25/h1-23H.
What are the key properties of 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?
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 has a molecular weight of 577.71 g/mol, XLogP of 10.92, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 166054787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).