CID 70558560

C44H58S3Si — CID 70558560

IUPAC—
SMILESCCCCCCCCC1=Cc2sc3c(c2[Si]1)C(CC)(CC)c1cc2c(cc1-3)C(CC)(CC)c1c-2sc2cc(CCCCCCCC)sc12
InChIInChI=1S/C44H58S3Si/c1-7-13-15-17-19-21-23-29-25-35-41(45-29)37-39(46-35)31-27-34-32(28-33(31)43(37,9-3)10-4)40-38(44(34,11-5)12-6)42-36(47-40)26-30(48-42)24-22-20-18-16-14-8-2/h25-28H,7-24H2,1-6H3
InChIKeyQRDIMXCYXCXBTD-UHFFFAOYSA-N
MW711.23 g/mol
LogP14.53
Rot. Bonds18

About CID 70558560

CID 70558560 (PubChem CID 70558560) has the molecular formula C44H58S3Si and a molecular weight of 711.23 g/mol.

Molecular Properties

Compound NameCID 70558560
PubChem CID70558560
Molecular FormulaC44H58S3Si
Molecular Weight711.23 g/mol
Exact Mass710.35
IUPAC Name—
SMILESCCCCCCCCC1=Cc2sc3c(c2[Si]1)C(CC)(CC)c1cc2c(cc1-3)C(CC)(CC)c1c-2sc2cc(CCCCCCCC)sc12
InChIInChI=1S/C44H58S3Si/c1-7-13-15-17-19-21-23-29-25-35-41(45-29)37-39(46-35)31-27-34-32(28-33(31)43(37,9-3)10-4)40-38(44(34,11-5)12-6)42-36(47-40)26-30(48-42)24-22-20-18-16-14-8-2/h25-28H,7-24H2,1-6H3
InChIKeyQRDIMXCYXCXBTD-UHFFFAOYSA-N
XLogP14.53
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.23
LogP ≤ 514.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

12,12,24,24-tetrahexyl-8,20-dioctyl-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaene
CID 88758026
14,14,28,28-tetrabutyl-8,24-didodecyl-4,7,11,21,25-pentathianonacyclo[16.13.0.02,15.03,13.05,12.06,10.019,29.020,27.022,26]hentriaconta-1(18),2(15),3(13),5(12),6(10),8,16,19(29),20(27),22(26),23,30-dodecaene
CID 88757781
4,11-dioctyl-3,7,10,14-tetrathiatetracyclo[6.6.0.02,6.09,13]tetradeca-1(8),2(6),4,9(13),11-pentaene
CID 130376551
2,5-dioctylthieno[3,2-b]thiophene
CID 139270896
4,10-dibutyl-3,7,11-trithiatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 132606259
3-bromo-5-octylthieno[3,2-b]thiophene
CID 135070013
5-fluoro-4-[20-[5-fluoro-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazol-4-yl]-12,12,24,24-tetrakis(4-hexylphenyl)-5,9,17,21-tetrathiaheptacyclo[13.9.0.03,13.04,11.06,10.016,23.018,22]tetracosa-1(15),2,4(11),6(10),7,13,16(23),18(22),19-nonaen-8-yl]-7-(2-hexylthieno[3,2-b]thiophen-5-yl)-2,1,3-benzothiadiazole
CID 122400146
3,3,15,15,23,23,35,35-octakis(3,5-dihexylphenyl)-8,12,20,28,32,40-hexathiadodecacyclo[19.19.0.02,19.04,18.06,16.07,14.09,13.022,39.024,38.026,36.027,34.029,33]tetraconta-1(21),2(19),4(18),5,7(14),9(13),10,16,22(39),24(38),25,27(34),29(33),30,36-pentadecaene-11,31-dicarbaldehyde
CID 165373287
2-decyl-7-phenyl-1-benzothiophene
CID 155339155
6,15-dipentyl-3,5,14,18-tetrathiapentacyclo[10.6.0.02,9.04,8.013,17]octadeca-1(12),2(9),4(8),6,10,13(17),15-heptaene
CID 130310847
2,5-dihexyl-4H-cyclopenta[b]thiophene
CID 67477563
9,9,18,18-tetraoctyl-5,14-dithiapentacyclo[10.6.0.03,10.04,8.013,17]octadeca-1(12),2,4(8),6,10,13(17),15-heptaene
CID 58435013

Frequently Asked Questions

What is the IUPAC name of CID 70558560?
The IUPAC name of CID 70558560 (CID 70558560) is not available.
What is the SMILES notation for CID 70558560?
The canonical SMILES for CID 70558560 is CCCCCCCCC1=Cc2sc3c(c2[Si]1)C(CC)(CC)c1cc2c(cc1-3)C(CC)(CC)c1c-2sc2cc(CCCCCCCC)sc12.
What is the InChIKey of CID 70558560?
The InChIKey is QRDIMXCYXCXBTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H58S3Si/c1-7-13-15-17-19-21-23-29-25-35-41(45-29)37-39(46-35)31-27-34-32(28-33(31)43(37,9-3)10-4)40-38(44(34,11-5)12-6)42-36(47-40)26-30(48-42)24-22-20-18-16-14-8-2/h25-28H,7-24H2,1-6H3.
What are the key properties of CID 70558560?
CID 70558560 has a molecular weight of 711.23 g/mol, XLogP of 14.53, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for CID 70558560 is sourced from PubChem (CID 70558560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).