12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,26.027,36.029,34]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21,23,25,27,29,31,33,35-heptadecaene

C37H24S — CID 147186453

IUPAC12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,26.027,36.029,34]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21,23,25,27,29,31,33,35-heptadecaene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)sc1ccc2c4ccccc4c4cc5ccccc5cc4c2c13
InChIInChI=1S/C37H24S/c1-37(2)31-14-8-7-13-25(31)28-19-30-34(20-32(28)37)38-33-16-15-26-23-11-5-6-12-24(23)27-17-21-9-3-4-10-22(21)18-29(27)35(26)36(30)33/h3-20H,1-2H3
InChIKeyCAOUPJSPTXEYES-UHFFFAOYSA-N
MW500.67 g/mol
LogP10.97
Rot. Bonds

About 12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,26.027,36.029,34]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21,23,25,27,29,31,33,35-heptadecaene

12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,26.027,36.029,34]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21,23,25,27,29,31,33,35-heptadecaene (PubChem CID 147186453) has the molecular formula C37H24S and a molecular weight of 500.67 g/mol. Its IUPAC name is 12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,26.027,36.029,34]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21,23,25,27,29,31,33,35-heptadecaene.

Molecular Properties

Compound Name12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,26.027,36.029,34]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21,23,25,27,29,31,33,35-heptadecaene
PubChem CID147186453
Molecular FormulaC37H24S
Molecular Weight500.67 g/mol
Exact Mass500.16
IUPAC Name12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,26.027,36.029,34]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21,23,25,27,29,31,33,35-heptadecaene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)sc1ccc2c4ccccc4c4cc5ccccc5cc4c2c13
InChIInChI=1S/C37H24S/c1-37(2)31-14-8-7-13-25(31)28-19-30-34(20-32(28)37)38-33-16-15-26-23-11-5-6-12-24(23)27-17-21-9-3-4-10-22(21)18-29(27)35(26)36(30)33/h3-20H,1-2H3
InChIKeyCAOUPJSPTXEYES-UHFFFAOYSA-N
XLogP10.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.67
LogP ≤ 510.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,26.027,36.029,34]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21,23,25,27,29,31,33,35-heptadecaene with MolForge

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Related Compounds

13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.022,27.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.023,28.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene;13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,30.024,29.031,36]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21(30),22,24,26,28,31,33,35-heptadecaene;13,13-dimethyl-17-thianonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.028,33]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27(36),28,30,32,34-heptadecaene
CID 159853392
decacyclo[20.14.1.14,15.02,20.05,14.06,11.023,32.025,30.033,37.019,38]octatriaconta-1(36),2(20),3,5(14),6,8,10,12,15(38),16,18,21,23,25,27,29,31,33(37),34-nonadecaene;decacyclo[20.14.1.14,15.02,20.05,14.06,11.023,32.026,31.033,37.019,38]octatriaconta-1,3,5(14),6,8,10,12,15(38),16,18,20,22(37),23(32),24,26,28,30,33,35-nonadecaene;decacyclo[20.14.1.14,15.02,20.05,14.07,12.023,32.026,31.033,37.019,38]octatriaconta-1,3,5,7,9,11,13,15(38),16,18,20,22(37),23(32),24,26,28,30,33,35-nonadecaene;26,26-dimethylundecacyclo[20.17.1.14,15.02,20.05,14.07,12.023,35.025,33.027,32.036,40.019,41]hentetraconta-1,3,5,7,9,11,13,15(41),16,18,20,22(40),23,25(33),27,29,31,34,36,38-icosaene
CID 162236128
26-[8-(7,7-dimethylbenzo[c]fluoren-10-yl)dibenzothiophen-2-yl]-13-thiaheptacyclo[15.12.0.02,14.03,12.05,10.018,23.024,29]nonacosa-1(17),2(14),3,5,7,9,11,15,18,20,22,24(29),25,27-tetradecaene
CID 164741774
17,18-difluoro-5,5-dimethyloctacyclo[19.12.0.02,14.04,12.06,11.015,20.022,27.028,33]tritriaconta-1(21),2,4(12),6,8,10,13,15,17,19,22,24,26,28,30,32-hexadecaene
CID 139546761
20,20-dimethylhexacyclo[11.11.1.02,11.05,10.014,19.021,25]pentacosa-1,3,5,7,9,11,13(25),14,16,18,21,23-dodecaene
CID 123610165
13,13-dimethyl-17-oxanonacyclo[18.16.0.03,18.04,16.06,14.07,12.021,26.027,36.029,34]hexatriaconta-1,3(18),4,6(14),7,9,11,15,19,21,23,25,27,29,31,33,35-heptadecaene
CID 147097625
N-(9,9-dimethylfluoren-2-yl)-N-naphthalen-2-ylnaphtho[2,1-b][1]benzothiol-10-amine
CID 164799880
N-(9,9-dimethylfluoren-2-yl)-N-(34-thiaoctacyclo[24.11.0.02,7.08,13.014,19.020,25.027,35.028,33]heptatriaconta-1(26),2(7),3,5,8,10,12,14,16,18,20,22,24,27(35),28,30,32,36-octadecaen-5-yl)dibenzofuran-3-amine
CID 130464815
N-(4-chrysen-6-ylphenyl)-N-(9,9-dimethylfluoren-2-yl)dibenzothiophen-3-amine
CID 170675872
[6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-1-yl)pyren-1-yl]-triphenylsilane
CID 169035272
N-(4-dibenzothiophen-3-ylphenyl)-N-[4-(23,23-dimethyl-5-hexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2(7),3,5,8,10,12,14,16(24),17,19,21-dodecaenyl)phenyl]-4-phenylaniline
CID 122493609
17,17-dimethyl-7-(6-phenanthren-2-ylnaphthalen-2-yl)hexacyclo[12.11.0.02,11.05,10.016,24.018,23]pentacosa-1(25),2(11),3,5(10),6,8,12,14,16(24),18,20,22-dodecaene
CID 123522129

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,26.027,36.029,34]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21,23,25,27,29,31,33,35-heptadecaene?
The IUPAC name of 12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,26.027,36.029,34]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21,23,25,27,29,31,33,35-heptadecaene (CID 147186453) is 12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,26.027,36.029,34]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21,23,25,27,29,31,33,35-heptadecaene.
What is the SMILES notation for 12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,26.027,36.029,34]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21,23,25,27,29,31,33,35-heptadecaene?
The canonical SMILES for 12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,26.027,36.029,34]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21,23,25,27,29,31,33,35-heptadecaene is CC1(C)c2ccccc2-c2cc3c(cc21)sc1ccc2c4ccccc4c4cc5ccccc5cc4c2c13.
What is the InChIKey of 12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,26.027,36.029,34]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21,23,25,27,29,31,33,35-heptadecaene?
The InChIKey is CAOUPJSPTXEYES-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H24S/c1-37(2)31-14-8-7-13-25(31)28-19-30-34(20-32(28)37)38-33-16-15-26-23-11-5-6-12-24(23)27-17-21-9-3-4-10-22(21)18-29(27)35(26)36(30)33/h3-20H,1-2H3.
What are the key properties of 12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,26.027,36.029,34]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21,23,25,27,29,31,33,35-heptadecaene?
12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,26.027,36.029,34]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21,23,25,27,29,31,33,35-heptadecaene has a molecular weight of 500.67 g/mol, XLogP of 10.97, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,26.027,36.029,34]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21,23,25,27,29,31,33,35-heptadecaene is sourced from PubChem (CID 147186453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).