12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.024,29.031,36]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21(30),22,24(29),25,32,34-pentadecaene

C37H28S — CID 163545064

IUPAC12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.024,29.031,36]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21(30),22,24(29),25,32,34-pentadecaene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)sc1ccc2c(c13)C1C=CC=CC1c1c-2ccc2c1CCC=C2
InChIInChI=1S/C37H28S/c1-37(2)30-14-8-7-11-23(30)28-19-29-33(20-31(28)37)38-32-18-17-27-26-16-15-21-9-3-4-10-22(21)34(26)24-12-5-6-13-25(24)35(27)36(29)32/h3,5-9,11-20,24-25H,4,10H2,1-2H3
InChIKeyFEJACNUYNPGDPH-UHFFFAOYSA-N
MW504.70 g/mol
LogP10.29
Rot. Bonds

About 12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.024,29.031,36]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21(30),22,24(29),25,32,34-pentadecaene

12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.024,29.031,36]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21(30),22,24(29),25,32,34-pentadecaene (PubChem CID 163545064) has the molecular formula C37H28S and a molecular weight of 504.70 g/mol. Its IUPAC name is 12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.024,29.031,36]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21(30),22,24(29),25,32,34-pentadecaene.

Molecular Properties

Compound Name12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.024,29.031,36]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21(30),22,24(29),25,32,34-pentadecaene
PubChem CID163545064
Molecular FormulaC37H28S
Molecular Weight504.70 g/mol
Exact Mass504.19
IUPAC Name12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.024,29.031,36]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21(30),22,24(29),25,32,34-pentadecaene
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)sc1ccc2c(c13)C1C=CC=CC1c1c-2ccc2c1CCC=C2
InChIInChI=1S/C37H28S/c1-37(2)30-14-8-7-11-23(30)28-19-29-33(20-31(28)37)38-32-18-17-27-26-16-15-21-9-3-4-10-22(21)34(26)24-12-5-6-13-25(24)35(27)36(29)32/h3,5-9,11-20,24-25H,4,10H2,1-2H3
InChIKeyFEJACNUYNPGDPH-UHFFFAOYSA-N
XLogP10.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.70
LogP ≤ 510.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.024,29.031,36]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21(30),22,24(29),25,32,34-pentadecaene with MolForge

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Related Compounds

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
9-[4-[7-(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluoren-2-yl]phenyl]-3,4-dihydrophenanthrene
CID 143619795
[6-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-1-yl)pyren-1-yl]-triphenylsilane
CID 169035272
2-(4,6-dihydropyren-1-yl)-8-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 59758533
N-[4-[4-[4-(1-adamantyl)phenyl]phenyl]phenyl]-N-(9,9-dimethylfluoren-2-yl)-3,4,5,6-tetrahydrophenanthren-9-amine
CID 145345937
2,9-bis[3-(3,5-diphenylphenyl)phenyl]-7,7-dimethylfluoreno[2,3-b][1]benzothiole
CID 88889286
2-[7-(4b,8a-dihydrotriphenylen-2-yl)dibenzothiophen-3-yl]-4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazine
CID 155002467
N-(4-dibenzothiophen-1-ylcyclohexa-1,3-dien-1-yl)-9,9-dimethyl-N-[3-(6-methylcyclohexa-2,4-dien-1-yl)phenyl]fluoren-2-amine
CID 166820063
1-(9,9-dimethylfluoren-2-yl)dibenzothiophene
CID 145331799
N,N-bis(9,9-dimethylfluoren-2-yl)-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14,16,18-nonaen-6-amine
CID 146647948
8-(9,9-dimethylfluoren-2-yl)-7-[4-[(1Z,3Z)-hexa-1,3,5-trienyl]phenyl]-3,4-dihydrodibenzothiophene
CID 142406124
3-(1,2-dihydrocarbazol-9-yl)-2-(7,7-dimethylfluoreno[2,3-b][1]benzothiol-3-yl)benzonitrile
CID 139565921

Frequently Asked Questions

What is the IUPAC name of 12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.024,29.031,36]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21(30),22,24(29),25,32,34-pentadecaene?
The IUPAC name of 12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.024,29.031,36]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21(30),22,24(29),25,32,34-pentadecaene (CID 163545064) is 12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.024,29.031,36]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21(30),22,24(29),25,32,34-pentadecaene.
What is the SMILES notation for 12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.024,29.031,36]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21(30),22,24(29),25,32,34-pentadecaene?
The canonical SMILES for 12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.024,29.031,36]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21(30),22,24(29),25,32,34-pentadecaene is CC1(C)c2ccccc2-c2cc3c(cc21)sc1ccc2c(c13)C1C=CC=CC1c1c-2ccc2c1CCC=C2.
What is the InChIKey of 12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.024,29.031,36]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21(30),22,24(29),25,32,34-pentadecaene?
The InChIKey is FEJACNUYNPGDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H28S/c1-37(2)30-14-8-7-11-23(30)28-19-29-33(20-31(28)37)38-32-18-17-27-26-16-15-21-9-3-4-10-22(21)34(26)24-12-5-6-13-25(24)35(27)36(29)32/h3,5-9,11-20,24-25H,4,10H2,1-2H3.
What are the key properties of 12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.024,29.031,36]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21(30),22,24(29),25,32,34-pentadecaene?
12,12-dimethyl-16-thianonacyclo[18.16.0.02,17.03,15.05,13.06,11.021,30.024,29.031,36]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21(30),22,24(29),25,32,34-pentadecaene has a molecular weight of 504.70 g/mol, XLogP of 10.29, 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[18.16.0.02,17.03,15.05,13.06,11.021,30.024,29.031,36]hexatriaconta-1(20),2(17),3,5(13),6,8,10,14,18,21(30),22,24(29),25,32,34-pentadecaene is sourced from PubChem (CID 163545064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).