10-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaen-10-yl)-20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaene

C40H20N2S2 — CID 167072125

IUPAC10-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaen-10-yl)-20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaene
SMILESc1ccc2c(c1)sc1c2c2cc(-c3cc4c5ccccc5n5c6sc7ccccc7c6c(c3)c45)cc3c4ccccc4n1c32
InChIInChI=1S/C40H20N2S2/c1-5-13-31-23(9-1)27-17-21(19-29-35-25-11-3-7-15-33(25)43-39(35)41(31)37(27)29)22-18-28-24-10-2-6-14-32(24)42-38(28)30(20-22)36-26-12-4-8-16-34(26)44-40(36)42/h1-20H
InChIKeyTWQAWLRYIMWNQC-UHFFFAOYSA-N
MW592.75 g/mol
LogP12.08
Rot. Bonds1

About 10-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaen-10-yl)-20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaene

10-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaen-10-yl)-20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaene (PubChem CID 167072125) has the molecular formula C40H20N2S2 and a molecular weight of 592.75 g/mol. Its IUPAC name is 10-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaen-10-yl)-20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaene.

Molecular Properties

Compound Name10-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaen-10-yl)-20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaene
PubChem CID167072125
Molecular FormulaC40H20N2S2
Molecular Weight592.75 g/mol
Exact Mass592.11
IUPAC Name10-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaen-10-yl)-20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaene
SMILESc1ccc2c(c1)sc1c2c2cc(-c3cc4c5ccccc5n5c6sc7ccccc7c6c(c3)c45)cc3c4ccccc4n1c32
InChIInChI=1S/C40H20N2S2/c1-5-13-31-23(9-1)27-17-21(19-29-35-25-11-3-7-15-33(25)43-39(35)41(31)37(27)29)22-18-28-24-10-2-6-14-32(24)42-38(28)30(20-22)36-26-12-4-8-16-34(26)44-40(36)42/h1-20H
InChIKeyTWQAWLRYIMWNQC-UHFFFAOYSA-N
XLogP12.08
TPSA8.82 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.75
LogP ≤ 512.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 10-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaen-10-yl)-20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaene with MolForge

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Related Compounds

8,13,22-tris(3,5-ditert-butylphenyl)-32-thia-1,4-diazadecacyclo[18.13.1.14,11.02,19.03,16.05,10.024,34.025,33.026,31.015,35]pentatriaconta-2(19),3(16),5(10),6,8,11,13,15(35),17,20(34),21,23,25(33),26,28,30-hexadecaene
CID 177285927
10-dibenzothiophen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 135298403
36-phenyl-25-thia-5,20-diazaundecacyclo[18.17.1.15,12.02,19.04,17.06,11.021,33.024,32.026,31.034,38.016,39]nonatriaconta-1(38),2(19),3,6,8,10,12(39),13,15,17,21(33),22,24(32),26,28,30,34,36-octadecaene
CID 170285602
13-[3-(3,5-dipyridin-2-ylphenyl)phenyl]-9-phenyl-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene
CID 145170146
8,13,32-tritert-butyl-6-(9-phenylcarbazol-3-yl)-22-thia-4,20-diazadecacyclo[18.13.1.14,11.02,19.03,16.05,10.021,29.023,28.030,34.015,35]pentatriaconta-1(33),2(19),3(16),5(10),6,8,11,13,15(35),17,21(29),23,25,27,30(34),31-hexadecaene
CID 177285858
N,N-diphenyl-4-[6,11,32-tris(3,5-ditert-butylphenyl)-22-thia-15,20-diazadecacyclo[18.13.1.14,8.02,19.03,16.09,14.021,29.023,28.030,34.015,35]pentatriaconta-1(33),2(19),3(16),4,6,8(35),9(14),10,12,17,21(29),23,25,27,30(34),31-hexadecaen-13-yl]aniline
CID 177285842
N-[4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)phenyl]-N-(4-phenylphenyl)dibenzothiophen-2-amine
CID 118188127
4-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaen-10-yl)-3-thia-1-azapentacyclo[9.6.1.02,6.07,18.012,17]octadeca-2(6),4,7,9,11(18),12,14,16-octaene
CID 163298329
21,43-diphenyl-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene
CID 169289754
10-triphenylen-2-yl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 152828281
14-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-9-phenyl-24-thia-2-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),3,5,7,9,11(16),12,14,18,20,22-undecaene
CID 145170168
10-[4-(3-dibenzothiophen-2-ylcarbazol-9-yl)phenyl]-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2,4,6,8,10,12(19),13,15,17-nonaene
CID 121323825

Frequently Asked Questions

What is the IUPAC name of 10-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaen-10-yl)-20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaene?
The IUPAC name of 10-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaen-10-yl)-20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaene (CID 167072125) is 10-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaen-10-yl)-20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaene.
What is the SMILES notation for 10-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaen-10-yl)-20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaene?
The canonical SMILES for 10-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaen-10-yl)-20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaene is c1ccc2c(c1)sc1c2c2cc(-c3cc4c5ccccc5n5c6sc7ccccc7c6c(c3)c45)cc3c4ccccc4n1c32.
What is the InChIKey of 10-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaen-10-yl)-20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaene?
The InChIKey is TWQAWLRYIMWNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H20N2S2/c1-5-13-31-23(9-1)27-17-21(19-29-35-25-11-3-7-15-33(25)43-39(35)41(31)37(27)29)22-18-28-24-10-2-6-14-32(24)42-38(28)30(20-22)36-26-12-4-8-16-34(26)44-40(36)42/h1-20H.
What are the key properties of 10-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaen-10-yl)-20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaene?
10-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaen-10-yl)-20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaene has a molecular weight of 592.75 g/mol, XLogP of 12.08, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaen-10-yl)-20-thia-1-azahexacyclo[10.9.1.02,7.08,22.013,21.014,19]docosa-2,4,6,8(22),9,11,13(21),14,16,18-decaene is sourced from PubChem (CID 167072125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).