9,23-dimethyl-14,26-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.019,27.020,25]octacosa-1(28),2,4(13),5,7(12),8,10,15,17,19(27),20(25),21,23-tridecaene

C28H18S2 — CID 70935740

IUPAC9,23-dimethyl-14,26-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.019,27.020,25]octacosa-1(28),2,4(13),5,7(12),8,10,15,17,19(27),20(25),21,23-tridecaene
SMILESCc1ccc2c(ccc3c4cc5cc6sc7cc(C)ccc7c6cc5cc4sc23)c1
InChIInChI=1S/C28H18S2/c1-15-3-6-20-17(9-15)5-8-22-24-12-19-13-26-23(11-18(19)14-27(24)30-28(20)22)21-7-4-16(2)10-25(21)29-26/h3-14H,1-2H3
InChIKeyJVHQXCJESUXPKN-UHFFFAOYSA-N
MW418.59 g/mol
LogP9.35
Rot. Bonds

About 9,23-dimethyl-14,26-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.019,27.020,25]octacosa-1(28),2,4(13),5,7(12),8,10,15,17,19(27),20(25),21,23-tridecaene

9,23-dimethyl-14,26-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.019,27.020,25]octacosa-1(28),2,4(13),5,7(12),8,10,15,17,19(27),20(25),21,23-tridecaene (PubChem CID 70935740) has the molecular formula C28H18S2 and a molecular weight of 418.59 g/mol. Its IUPAC name is 9,23-dimethyl-14,26-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.019,27.020,25]octacosa-1(28),2,4(13),5,7(12),8,10,15,17,19(27),20(25),21,23-tridecaene.

Molecular Properties

Compound Name9,23-dimethyl-14,26-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.019,27.020,25]octacosa-1(28),2,4(13),5,7(12),8,10,15,17,19(27),20(25),21,23-tridecaene
PubChem CID70935740
Molecular FormulaC28H18S2
Molecular Weight418.59 g/mol
Exact Mass418.08
IUPAC Name9,23-dimethyl-14,26-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.019,27.020,25]octacosa-1(28),2,4(13),5,7(12),8,10,15,17,19(27),20(25),21,23-tridecaene
SMILESCc1ccc2c(ccc3c4cc5cc6sc7cc(C)ccc7c6cc5cc4sc23)c1
InChIInChI=1S/C28H18S2/c1-15-3-6-20-17(9-15)5-8-22-24-12-19-13-26-23(11-18(19)14-27(24)30-28(20)22)21-7-4-16(2)10-25(21)29-26/h3-14H,1-2H3
InChIKeyJVHQXCJESUXPKN-UHFFFAOYSA-N
XLogP9.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.59
LogP ≤ 59.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 9,23-dimethyl-14,26-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.019,27.020,25]octacosa-1(28),2,4(13),5,7(12),8,10,15,17,19(27),20(25),21,23-tridecaene with MolForge

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Related Compounds

7,19-dimethyl-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene
CID 156529970
8,22-dimethyl-3,15,27-trithiaheptacyclo[14.11.0.02,14.04,13.06,11.017,26.019,24]heptacosa-1(16),2(14),4(13),5,7,9,11,17(26),18,20,22,24-dodecaene
CID 126491862
2,16-dimethyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;9,23-dimethyl-14,28-dithiaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4(13),5,7,9,11,15,18(27),19,21,23,25-tridecaene;8,16-dimethyl-12-thiapentacyclo[11.8.0.02,11.05,10.014,19]henicosa-1(13),2(11),3,5(10),6,8,14(19),15,17,20-decaene
CID 160953017
6-methyl-3,11-dithiapentacyclo[10.8.0.02,10.04,9.014,19]icosa-1(20),2(10),4(9),5,7,12,14,16,18-nonaene
CID 118333927
19-methyl-12,24-dithiahexacyclo[11.11.0.02,11.04,9.014,23.016,21]tetracosa-1(13),2(11),3,5,7,9,14(23),15,17,19,21-undecaen-7-amine
CID 126493602
2-methyl-7-(2-methyl-[1]benzothiolo[6,5-b][1]benzothiol-7-yl)-[1]benzothiolo[6,5-b][1]benzothiole;3-methyl-9-(3-methylnaphtho[1,2-b][1]benzothiol-9-yl)naphtho[1,2-b][1]benzothiole;8-methyl-3-(8-methylnaphtho[2,3-b][1]benzothiol-3-yl)naphtho[2,3-b][1]benzothiole;5-methyl-12-(5-methyl-4,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,7,10(14),12-hexaen-12-yl)-4,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,7,10(14),12-hexaene;5-methyl-12-(5-methyl-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaen-12-yl)-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaene;12-methyl-5-(12-methyl-4,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,7,10(14),12-hexaen-5-yl)-4,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,5,7,10(14),12-hexaene;12-methyl-5-(12-methyl-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaen-5-yl)-6,11,15-trithiatetracyclo[7.6.0.03,7.010,14]pentadeca-1(9),2,4,7,10(14),12-hexaene;9-naphtho[2,3-b][1]benzothiol-9-ylnaphtho[2,3-b][1]benzothiole;6-(12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-6-yl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene;7-(12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaen-7-yl)-12-thiapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene
CID 158540432
4-fluoro-3,7-dimethyldibenzothiophene
CID 146657158
7-methyl-1,2-dimethylidene-[1]benzothiolo[5,6-b][1]benzothiole
CID 146520517
2,7-dimethylphenanthrene;ethane
CID 91503011
7-N,7-N,19-N,19-N-tetrakis(3,5-dimethylphenyl)-10,16-dithiahexacyclo[11.11.0.03,11.04,9.015,23.017,22]tetracosa-1,3(11),4(9),5,7,12,14,17(22),18,20,23-undecaene-7,19-diamine
CID 153303351
12,32-dimethyl-15,22,29-trithiaundecacyclo[21.18.0.02,21.04,19.06,18.08,16.09,14.025,40.026,38.028,36.030,35]hentetraconta-1(23),2(21),3,6,8(16),9(14),10,12,17,19,24,26,28(36),30(35),31,33,37,40-octadecaene
CID 70935750
N,17-dimethyl-10,20-dithiapentacyclo[11.7.0.03,11.04,9.014,19]icosa-1,3(11),4(9),5,7,12,14(19),15,17-nonaen-7-amine
CID 126614110

Frequently Asked Questions

What is the IUPAC name of 9,23-dimethyl-14,26-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.019,27.020,25]octacosa-1(28),2,4(13),5,7(12),8,10,15,17,19(27),20(25),21,23-tridecaene?
The IUPAC name of 9,23-dimethyl-14,26-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.019,27.020,25]octacosa-1(28),2,4(13),5,7(12),8,10,15,17,19(27),20(25),21,23-tridecaene (CID 70935740) is 9,23-dimethyl-14,26-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.019,27.020,25]octacosa-1(28),2,4(13),5,7(12),8,10,15,17,19(27),20(25),21,23-tridecaene.
What is the SMILES notation for 9,23-dimethyl-14,26-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.019,27.020,25]octacosa-1(28),2,4(13),5,7(12),8,10,15,17,19(27),20(25),21,23-tridecaene?
The canonical SMILES for 9,23-dimethyl-14,26-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.019,27.020,25]octacosa-1(28),2,4(13),5,7(12),8,10,15,17,19(27),20(25),21,23-tridecaene is Cc1ccc2c(ccc3c4cc5cc6sc7cc(C)ccc7c6cc5cc4sc23)c1.
What is the InChIKey of 9,23-dimethyl-14,26-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.019,27.020,25]octacosa-1(28),2,4(13),5,7(12),8,10,15,17,19(27),20(25),21,23-tridecaene?
The InChIKey is JVHQXCJESUXPKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H18S2/c1-15-3-6-20-17(9-15)5-8-22-24-12-19-13-26-23(11-18(19)14-27(24)30-28(20)22)21-7-4-16(2)10-25(21)29-26/h3-14H,1-2H3.
What are the key properties of 9,23-dimethyl-14,26-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.019,27.020,25]octacosa-1(28),2,4(13),5,7(12),8,10,15,17,19(27),20(25),21,23-tridecaene?
9,23-dimethyl-14,26-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.019,27.020,25]octacosa-1(28),2,4(13),5,7(12),8,10,15,17,19(27),20(25),21,23-tridecaene has a molecular weight of 418.59 g/mol, XLogP of 9.35, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,23-dimethyl-14,26-dithiaheptacyclo[15.11.0.03,15.04,13.07,12.019,27.020,25]octacosa-1(28),2,4(13),5,7(12),8,10,15,17,19(27),20(25),21,23-tridecaene is sourced from PubChem (CID 70935740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).