8-(3-phenylquinoxalin-2-yl)-26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaene

C38H21N3S — CID 166096428

IUPAC8-(3-phenylquinoxalin-2-yl)-26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaene
SMILESc1ccc(-c2nc3ccccc3nc2-n2c3ccccc3c3ccc4c5cccc6sc7cccc(c7c65)c4c32)cc1
InChIInChI=1S/C38H21N3S/c1-2-10-22(11-3-1)36-38(40-29-16-6-5-15-28(29)39-36)41-30-17-7-4-12-23(30)26-21-20-25-24-13-8-18-31-34(24)35-27(33(25)37(26)41)14-9-19-32(35)42-31/h1-21H
InChIKeyGFKHYEIDGICPAS-UHFFFAOYSA-N
MW551.67 g/mol
LogP10.51
Rot. Bonds2

About 8-(3-phenylquinoxalin-2-yl)-26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaene

8-(3-phenylquinoxalin-2-yl)-26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaene (PubChem CID 166096428) has the molecular formula C38H21N3S and a molecular weight of 551.67 g/mol. Its IUPAC name is 8-(3-phenylquinoxalin-2-yl)-26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaene.

Molecular Properties

Compound Name8-(3-phenylquinoxalin-2-yl)-26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaene
PubChem CID166096428
Molecular FormulaC38H21N3S
Molecular Weight551.67 g/mol
Exact Mass551.15
IUPAC Name8-(3-phenylquinoxalin-2-yl)-26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaene
SMILESc1ccc(-c2nc3ccccc3nc2-n2c3ccccc3c3ccc4c5cccc6sc7cccc(c7c65)c4c32)cc1
InChIInChI=1S/C38H21N3S/c1-2-10-22(11-3-1)36-38(40-29-16-6-5-15-28(29)39-36)41-30-17-7-4-12-23(30)26-21-20-25-24-13-8-18-31-34(24)35-27(33(25)37(26)41)14-9-19-32(35)42-31/h1-21H
InChIKeyGFKHYEIDGICPAS-UHFFFAOYSA-N
XLogP10.51
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.67
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-(3-phenylquinoxalin-2-yl)-26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaene with MolForge

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Related Compounds

15-(3-phenylquinoxalin-2-yl)-9-thia-15-azahexacyclo[11.11.0.02,10.03,8.014,22.016,21]tetracosa-1(13),2(10),3,5,7,11,14(22),16,18,20,23-undecaene
CID 118657591
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
1-naphtho[2,1-b][1]benzothiol-10-yl-9-(3-phenylquinoxalin-2-yl)carbazole
CID 142571936
10-(3-phenylquinoxalin-2-yl)-1,10-diazaoctacyclo[13.10.1.02,14.03,11.04,9.05,24.019,26.020,25]hexacosa-2(14),3(11),4,6,8,12,15,17,19(26),20,22,24-dodecaene
CID 163425953
11,12-bis(3,6-diphenylquinoxalin-2-yl)indolo[2,3-a]carbazole;11,12-bis(3,7-diphenylquinoxalin-2-yl)indolo[2,3-a]carbazole
CID 161396735
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
3-[3-(4-chlorophenyl)quinoxalin-2-yl]-28-thia-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
CID 138623869
12-(4-phenylphenyl)-20-[3-(4-phenylphenyl)quinoxalin-2-yl]-12,20-diazapentacyclo[15.2.1.05,19.06,11.013,18]icosa-1,3,5(19),6,8,10,13(18),14,16-nonaene
CID 164807793
11,12-diphenylindolo[2,3-i]phenanthridine
CID 129122135
29-(4-phenylquinazolin-2-yl)-39-thia-20,29-diazadecacyclo[18.17.1.13,37.02,7.08,13.014,19.021,33.022,30.023,28.034,38]nonatriaconta-1(37),2(7),3,5,8,10,12,14,16,18,21(33),22(30),23,25,27,31,34(38),35-octadecaene
CID 139575136
22-(3-phenylquinoxalin-2-yl)-14,22-diazahexacyclo[12.6.1.16,9.02,7.08,13.017,21]docosa-1(20),2(7),3,5,8(13),9,11,15,17(21),18-decaene
CID 140947093
26-[3-(3-phenylphenyl)quinoxalin-2-yl]-14,26-diazaheptacyclo[12.10.1.13,24.02,7.08,13.015,20.021,25]hexacosa-1(24),2(7),3,5,8,10,12,15,17,19,21(25),22-dodecaene
CID 139570650

Frequently Asked Questions

What is the IUPAC name of 8-(3-phenylquinoxalin-2-yl)-26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaene?
The IUPAC name of 8-(3-phenylquinoxalin-2-yl)-26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaene (CID 166096428) is 8-(3-phenylquinoxalin-2-yl)-26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaene.
What is the SMILES notation for 8-(3-phenylquinoxalin-2-yl)-26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaene?
The canonical SMILES for 8-(3-phenylquinoxalin-2-yl)-26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaene is c1ccc(-c2nc3ccccc3nc2-n2c3ccccc3c3ccc4c5cccc6sc7cccc(c7c65)c4c32)cc1.
What is the InChIKey of 8-(3-phenylquinoxalin-2-yl)-26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaene?
The InChIKey is GFKHYEIDGICPAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21N3S/c1-2-10-22(11-3-1)36-38(40-29-16-6-5-15-28(29)39-36)41-30-17-7-4-12-23(30)26-21-20-25-24-13-8-18-31-34(24)35-27(33(25)37(26)41)14-9-19-32(35)42-31/h1-21H.
What are the key properties of 8-(3-phenylquinoxalin-2-yl)-26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaene?
8-(3-phenylquinoxalin-2-yl)-26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaene has a molecular weight of 551.67 g/mol, XLogP of 10.51, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-phenylquinoxalin-2-yl)-26-thia-8-azaheptacyclo[21.2.1.05,25.06,18.07,15.09,14.019,24]hexacosa-1,3,5,7(15),9,11,13,16,18,20,22,24-dodecaene is sourced from PubChem (CID 166096428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).