36-thia-8,21-diazadecacyclo[19.16.2.02,7.08,38.09,14.015,20.022,27.028,39.029,37.030,35]nonatriaconta-1(37),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,34,38-octadecaene

C36H20N2S — CID 118634505

IUPAC36-thia-8,21-diazadecacyclo[19.16.2.02,7.08,38.09,14.015,20.022,27.028,39.029,37.030,35]nonatriaconta-1(37),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,34,38-octadecaene
SMILESc1ccc2c(c1)sc1c2c2c3ccccc3n3c4ccccc4c4ccccc4n4c5ccccc5c1c4c23
InChIInChI=1S/C36H20N2S/c1-6-16-26-21(11-1)22-12-2-7-17-27(22)38-29-19-9-4-14-24(29)33-35(38)34-31(23-13-3-8-18-28(23)37(26)34)32-25-15-5-10-20-30(25)39-36(32)33/h1-20H
InChIKeyKNEBNLDGBHYCHB-UHFFFAOYSA-N
MW512.64 g/mol
LogP10.33
Rot. Bonds

About 36-thia-8,21-diazadecacyclo[19.16.2.02,7.08,38.09,14.015,20.022,27.028,39.029,37.030,35]nonatriaconta-1(37),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,34,38-octadecaene

36-thia-8,21-diazadecacyclo[19.16.2.02,7.08,38.09,14.015,20.022,27.028,39.029,37.030,35]nonatriaconta-1(37),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,34,38-octadecaene (PubChem CID 118634505) has the molecular formula C36H20N2S and a molecular weight of 512.64 g/mol. Its IUPAC name is 36-thia-8,21-diazadecacyclo[19.16.2.02,7.08,38.09,14.015,20.022,27.028,39.029,37.030,35]nonatriaconta-1(37),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,34,38-octadecaene.

Molecular Properties

Compound Name36-thia-8,21-diazadecacyclo[19.16.2.02,7.08,38.09,14.015,20.022,27.028,39.029,37.030,35]nonatriaconta-1(37),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,34,38-octadecaene
PubChem CID118634505
Molecular FormulaC36H20N2S
Molecular Weight512.64 g/mol
Exact Mass512.13
IUPAC Name36-thia-8,21-diazadecacyclo[19.16.2.02,7.08,38.09,14.015,20.022,27.028,39.029,37.030,35]nonatriaconta-1(37),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,34,38-octadecaene
SMILESc1ccc2c(c1)sc1c2c2c3ccccc3n3c4ccccc4c4ccccc4n4c5ccccc5c1c4c23
InChIInChI=1S/C36H20N2S/c1-6-16-26-21(11-1)22-12-2-7-17-27(22)38-29-19-9-4-14-24(29)33-35(38)34-31(23-13-3-8-18-28(23)37(26)34)32-25-15-5-10-20-30(25)39-36(32)33/h1-20H
InChIKeyKNEBNLDGBHYCHB-UHFFFAOYSA-N
XLogP10.33
TPSA8.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 510.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 36-thia-8,21-diazadecacyclo[19.16.2.02,7.08,38.09,14.015,20.022,27.028,39.029,37.030,35]nonatriaconta-1(37),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,34,38-octadecaene with MolForge

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Related Compounds

18-iodo-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
CID 126517450
5,20-di(dibenzothiophen-4-yl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10,12,14,16,18(23),19,21,25,27,29-pentadecaene
CID 154591247
9-naphthalen-1-yl-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118503133
22-thia-14-azahexacyclo[12.10.0.02,7.08,13.015,23.016,21]tetracosa-1(24),2,4,6,8,10,12,15(23),16,18,20-undecaene
CID 132507508
10,26,42-trithia-4,20,36-triazahexadecacyclo[39.7.0.02,35.03,18.04,8.05,47.09,17.011,16.015,21.019,34.020,24.025,33.027,32.031,37.036,40.043,48]octatetraconta-1(48),2,5(47),6,8,11,13,15(21),16,18,22,24,27,29,31(37),32,34,38,40,43,45-henicosaene
CID 58130583
9-(9-phenylcarbazol-3-yl)-24-thia-9-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaene
CID 118503172
9-(4,6-diphenyl-1,3,5-triazin-2-yl)-18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635110
9-pyridin-3-yl-18,21-dithia-9-azaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22,24,26-dodecaene
CID 118635075
12-dibenzothiophen-1-yl-9-thia-12-azaoctacyclo[18.12.0.02,10.03,8.011,19.013,18.021,26.027,32]dotriaconta-1(20),2(10),3,5,7,11(19),13,15,17,21,23,25,27,29,31-pentadecaene
CID 134359124
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
18-(4-phenylphenyl)-9-thia-18-azaheptacyclo[18.8.0.02,10.03,8.011,19.012,17.023,28]octacosa-1(20),2(10),3,5,7,11(19),12,14,16,21,23,25,27-tridecaene
CID 134337977
21-phenyl-9-thia-18,21-diazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1(20),2(10),3,5,7,11(19),12,14,16,22,24,26-dodecaene
CID 126517745

Frequently Asked Questions

What is the IUPAC name of 36-thia-8,21-diazadecacyclo[19.16.2.02,7.08,38.09,14.015,20.022,27.028,39.029,37.030,35]nonatriaconta-1(37),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,34,38-octadecaene?
The IUPAC name of 36-thia-8,21-diazadecacyclo[19.16.2.02,7.08,38.09,14.015,20.022,27.028,39.029,37.030,35]nonatriaconta-1(37),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,34,38-octadecaene (CID 118634505) is 36-thia-8,21-diazadecacyclo[19.16.2.02,7.08,38.09,14.015,20.022,27.028,39.029,37.030,35]nonatriaconta-1(37),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,34,38-octadecaene.
What is the SMILES notation for 36-thia-8,21-diazadecacyclo[19.16.2.02,7.08,38.09,14.015,20.022,27.028,39.029,37.030,35]nonatriaconta-1(37),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,34,38-octadecaene?
The canonical SMILES for 36-thia-8,21-diazadecacyclo[19.16.2.02,7.08,38.09,14.015,20.022,27.028,39.029,37.030,35]nonatriaconta-1(37),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,34,38-octadecaene is c1ccc2c(c1)sc1c2c2c3ccccc3n3c4ccccc4c4ccccc4n4c5ccccc5c1c4c23.
What is the InChIKey of 36-thia-8,21-diazadecacyclo[19.16.2.02,7.08,38.09,14.015,20.022,27.028,39.029,37.030,35]nonatriaconta-1(37),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,34,38-octadecaene?
The InChIKey is KNEBNLDGBHYCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H20N2S/c1-6-16-26-21(11-1)22-12-2-7-17-27(22)38-29-19-9-4-14-24(29)33-35(38)34-31(23-13-3-8-18-28(23)37(26)34)32-25-15-5-10-20-30(25)39-36(32)33/h1-20H.
What are the key properties of 36-thia-8,21-diazadecacyclo[19.16.2.02,7.08,38.09,14.015,20.022,27.028,39.029,37.030,35]nonatriaconta-1(37),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,34,38-octadecaene?
36-thia-8,21-diazadecacyclo[19.16.2.02,7.08,38.09,14.015,20.022,27.028,39.029,37.030,35]nonatriaconta-1(37),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,34,38-octadecaene has a molecular weight of 512.64 g/mol, XLogP of 10.33, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 36-thia-8,21-diazadecacyclo[19.16.2.02,7.08,38.09,14.015,20.022,27.028,39.029,37.030,35]nonatriaconta-1(37),2,4,6,9,11,13,15,17,19,22,24,26,28,30,32,34,38-octadecaene is sourced from PubChem (CID 118634505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).