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

C40H22ClN3S — CID 138623869

IUPAC3-[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
SMILESClc1ccc(-c2nc3ccccc3nc2-n2c3ccccc3c3c4ccccc4c4c(sc5ccc6ccccc6c54)c32)cc1
InChIInChI=1S/C40H22ClN3S/c41-25-20-17-24(18-21-25)37-40(43-31-15-7-6-14-30(31)42-37)44-32-16-8-5-13-29(32)34-27-11-3-4-12-28(27)36-35-26-10-2-1-9-23(26)19-22-33(35)45-39(36)38(34)44/h1-22H
InChIKeyZZWSSCWFEGPLEU-UHFFFAOYSA-N
MW612.16 g/mol
LogP11.72
Rot. Bonds2

About 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

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 (PubChem CID 138623869) has the molecular formula C40H22ClN3S and a molecular weight of 612.16 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID138623869
Molecular FormulaC40H22ClN3S
Molecular Weight612.16 g/mol
Exact Mass611.12
IUPAC Name3-[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
SMILESClc1ccc(-c2nc3ccccc3nc2-n2c3ccccc3c3c4ccccc4c4c(sc5ccc6ccccc6c54)c32)cc1
InChIInChI=1S/C40H22ClN3S/c41-25-20-17-24(18-21-25)37-40(43-31-15-7-6-14-30(31)42-37)44-32-16-8-5-13-29(32)34-27-11-3-4-12-28(27)36-35-26-10-2-1-9-23(26)19-22-33(35)45-39(36)38(34)44/h1-22H
InChIKeyZZWSSCWFEGPLEU-UHFFFAOYSA-N
XLogP11.72
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.16
LogP ≤ 511.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

1-naphtho[2,1-b][1]benzothiol-10-yl-9-(3-phenylquinoxalin-2-yl)carbazole
CID 142571936
3-(2-chloro-[1]benzothiolo[2,3-b]pyrazin-3-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;ethane
CID 145390471
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
7-[3-(4-phenylphenyl)quinoxalin-2-yl]benzo[c]carbazole
CID 163967651
3-(3-naphthalen-1-ylquinoxalin-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;3-(3-naphthalen-2-ylquinoxalin-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;3-[3-(2-phenyl-[1]benzofuro[2,3-b]pyrazin-3-yl)phenyl]-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.020,25]octacosa-1(17),2(10),4,6,8,11,13,15,18,20,22,24,26-tridecaene;3-(3-phenylquinoxalin-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 157286292
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
22-phenanthren-9-yl-3-(3-phenyl-5a,9a-dihydro-[1]benzothiolo[2,3-b]pyrazin-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(24),20,22,25-tridecaene
CID 134549920
24-(3-phenylpyrido[3,2-h]quinoxalin-2-yl)-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
CID 153158782
10-chloro-7-[3-(4-naphthalen-2-ylphenyl)quinoxalin-2-yl]benzo[c]carbazole
CID 162481159
9-dibenzothiophen-2-yl-12-(3-phenylquinoxalin-2-yl)-12-azapentacyclo[11.8.0.02,11.03,8.016,21]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
CID 129149755
16-(4,6-diphenyl-1,3,5-triazin-2-yl)-19-oxa-16-azaoctacyclo[15.15.0.02,15.03,8.09,14.018,26.020,25.027,32]dotriaconta-1(17),2(15),3,5,7,9,11,13,18(26),20,22,24,27,29,31-pentadecaene;24-[4-(4-phenylphenyl)quinazolin-2-yl]-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene;3-(4-phenylquinazolin-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;2-phenyl-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine
CID 159822748

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Clc1ccc(-c2nc3ccccc3nc2-n2c3ccccc3c3c4ccccc4c4c(sc5ccc6ccccc6c54)c32)cc1.
What is the InChIKey of 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?
The InChIKey is ZZWSSCWFEGPLEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H22ClN3S/c41-25-20-17-24(18-21-25)37-40(43-31-15-7-6-14-30(31)42-37)44-32-16-8-5-13-29(32)34-27-11-3-4-12-28(27)36-35-26-10-2-1-9-23(26)19-22-33(35)45-39(36)38(34)44/h1-22H.
What are the key properties of 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?
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 has a molecular weight of 612.16 g/mol, XLogP of 11.72, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 138623869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).