[7-(2-octyldecyl)-10-tri(propan-2-yl)silyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-tri(propan-2-yl)silane

C42H79N3S2Si2 — CID 135053678

IUPAC[7-(2-octyldecyl)-10-tri(propan-2-yl)silyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-tri(propan-2-yl)silane
SMILESCCCCCCCCC(CCCCCCCC)Cn1c2nc([Si](C(C)C)(C(C)C)C(C)C)sc2c2sc([Si](C(C)C)(C(C)C)C(C)C)nc21
InChIInChI=1S/C42H79N3S2Si2/c1-15-17-19-21-23-25-27-36(28-26-24-22-20-18-16-2)29-45-39-37(46-41(43-39)48(30(3)4,31(5)6)32(7)8)38-40(45)44-42(47-38)49(33(9)10,34(11)12)35(13)14/h30-36H,15-29H2,1-14H3
InChIKeyGKRYRYDLSIKDOK-UHFFFAOYSA-N
MW746.42 g/mol
LogP14.60
Rot. Bonds24

About [7-(2-octyldecyl)-10-tri(propan-2-yl)silyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-tri(propan-2-yl)silane

[7-(2-octyldecyl)-10-tri(propan-2-yl)silyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-tri(propan-2-yl)silane (PubChem CID 135053678) has the molecular formula C42H79N3S2Si2 and a molecular weight of 746.42 g/mol. Its IUPAC name is [7-(2-octyldecyl)-10-tri(propan-2-yl)silyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-tri(propan-2-yl)silane.

Molecular Properties

Compound Name[7-(2-octyldecyl)-10-tri(propan-2-yl)silyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-tri(propan-2-yl)silane
PubChem CID135053678
Molecular FormulaC42H79N3S2Si2
Molecular Weight746.42 g/mol
Exact Mass745.53
IUPAC Name[7-(2-octyldecyl)-10-tri(propan-2-yl)silyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-tri(propan-2-yl)silane
SMILESCCCCCCCCC(CCCCCCCC)Cn1c2nc([Si](C(C)C)(C(C)C)C(C)C)sc2c2sc([Si](C(C)C)(C(C)C)C(C)C)nc21
InChIInChI=1S/C42H79N3S2Si2/c1-15-17-19-21-23-25-27-36(28-26-24-22-20-18-16-2)29-45-39-37(46-41(43-39)48(30(3)4,31(5)6)32(7)8)38-40(45)44-42(47-38)49(33(9)10,34(11)12)35(13)14/h30-36H,15-29H2,1-14H3
InChIKeyGKRYRYDLSIKDOK-UHFFFAOYSA-N
XLogP14.60
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds24
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.42
LogP ≤ 514.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [7-(2-octyldecyl)-10-tri(propan-2-yl)silyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-tri(propan-2-yl)silane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6,15-bis(5-bromothiophen-2-yl)-9,18-bis(2-octyldodecyl)-7,9,16,18-tetrazahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(21),2(11),3(8),4,6,12,14,16,20(22)-nonaene-10,19-dione
CID 102499960
7-(2-decyltetradecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 102167313
11-(2-hexyldecyl)-3,19-dithia-11-azapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4,6,8,13,15,17-octaene
CID 132933810
9,19-bis(2-hexyldecyl)-6,16-bis(trimethylstannyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione
CID 153324554
6,16-dibromo-9,19-bis(2-octyldodecyl)-5,15-dithia-9,19-diazapentacyclo[11.7.0.03,11.04,8.014,18]icosa-1(13),2,4(8),6,11,14(18),16-heptaene-10,20-dione
CID 133064952
16,21-dibromo-6,8-bis(2-decyltetradecyl)-17,20-dithia-2,6,8,12-tetrazahexacyclo[11.10.0.03,11.05,9.014,18.019,23]tricosa-1,3,5(9),10,12,14(18),15,19(23),21-nonaen-7-one
CID 88564871
7,23-dibromo-3,27-bis(2-butyloctyl)-8,22-di(undecyl)-6,10,15,20,24-pentathia-3,14,16,27-tetrazaoctacyclo[16.9.0.02,12.04,11.05,9.013,17.019,26.021,25]heptacosa-1(18),2(12),4(11),5(9),7,13,16,19(26),21(25),22-decaene
CID 156780051
20,26-di(heptadecyl)pentatetracontane
CID 102213068
7-pentylpentacosane
CID 91214353
7-pentylheptadecane
CID 528528
15-pentylheptatriacontane
CID 91048198
7-pentylnonadecane
CID 59903423

Frequently Asked Questions

What is the IUPAC name of [7-(2-octyldecyl)-10-tri(propan-2-yl)silyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-tri(propan-2-yl)silane?
The IUPAC name of [7-(2-octyldecyl)-10-tri(propan-2-yl)silyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-tri(propan-2-yl)silane (CID 135053678) is [7-(2-octyldecyl)-10-tri(propan-2-yl)silyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-tri(propan-2-yl)silane.
What is the SMILES notation for [7-(2-octyldecyl)-10-tri(propan-2-yl)silyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-tri(propan-2-yl)silane?
The canonical SMILES for [7-(2-octyldecyl)-10-tri(propan-2-yl)silyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-tri(propan-2-yl)silane is CCCCCCCCC(CCCCCCCC)Cn1c2nc([Si](C(C)C)(C(C)C)C(C)C)sc2c2sc([Si](C(C)C)(C(C)C)C(C)C)nc21.
What is the InChIKey of [7-(2-octyldecyl)-10-tri(propan-2-yl)silyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-tri(propan-2-yl)silane?
The InChIKey is GKRYRYDLSIKDOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H79N3S2Si2/c1-15-17-19-21-23-25-27-36(28-26-24-22-20-18-16-2)29-45-39-37(46-41(43-39)48(30(3)4,31(5)6)32(7)8)38-40(45)44-42(47-38)49(33(9)10,34(11)12)35(13)14/h30-36H,15-29H2,1-14H3.
What are the key properties of [7-(2-octyldecyl)-10-tri(propan-2-yl)silyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-tri(propan-2-yl)silane?
[7-(2-octyldecyl)-10-tri(propan-2-yl)silyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-tri(propan-2-yl)silane has a molecular weight of 746.42 g/mol, XLogP of 14.60, 24 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(2-octyldecyl)-10-tri(propan-2-yl)silyl-3,11-dithia-5,7,9-triazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]-tri(propan-2-yl)silane is sourced from PubChem (CID 135053678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).