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

C32H41NS2 — CID 132933810

IUPAC11-(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
SMILESCCCCCCCCC(CCCCCC)Cn1c2c3ccccc3sc2c2sc3ccccc3c21
InChIInChI=1S/C32H41NS2/c1-3-5-7-9-10-12-18-24(17-11-8-6-4-2)23-33-29-25-19-13-15-21-27(25)34-31(29)32-30(33)26-20-14-16-22-28(26)35-32/h13-16,19-22,24H,3-12,17-18,23H2,1-2H3
InChIKeyQEAKIFIUZULDQZ-UHFFFAOYSA-N
MW503.82 g/mol
LogP11.56
Rot. Bonds14

About 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

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 (PubChem CID 132933810) has the molecular formula C32H41NS2 and a molecular weight of 503.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name11-(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
PubChem CID132933810
Molecular FormulaC32H41NS2
Molecular Weight503.82 g/mol
Exact Mass503.27
IUPAC Name11-(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
SMILESCCCCCCCCC(CCCCCC)Cn1c2c3ccccc3sc2c2sc3ccccc3c21
InChIInChI=1S/C32H41NS2/c1-3-5-7-9-10-12-18-24(17-11-8-6-4-2)23-33-29-25-19-13-15-21-27(25)34-31(29)32-30(33)26-20-14-16-22-28(26)35-32/h13-16,19-22,24H,3-12,17-18,23H2,1-2H3
InChIKeyQEAKIFIUZULDQZ-UHFFFAOYSA-N
XLogP11.56
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.82
LogP ≤ 511.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

15-(2-decyltetradecyl)-5,25-dithia-15-azaheptacyclo[14.11.0.02,14.04,12.06,11.018,26.019,24]heptacosa-1(16),2(14),3,6,8,10,12,17,19,21,23,26-dodecaene
CID 122382230
9-(2-decyltetradecyl)carbazole
CID 86094421
3,17-bis(4-hexylphenyl)-11,14,25,28-tetrathia-3,17-diazaoctacyclo[13.13.0.02,13.04,12.05,10.016,27.018,26.019,24]octacosa-1(15),2(13),4(12),5,7,9,16(27),18(26),19,21,23-undecaene
CID 58339805
7-(2-decyltetradecyl)-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene
CID 102167313
9-(1-bromooctyl)carbazole
CID 174909531
15-hexadecyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242745
15-octyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242710
5,20-bis(2-octyldodecyl)-5,20-diazaheptacyclo[15.11.0.02,14.03,7.08,13.018,22.023,28]octacosa-1(17),2(14),3(7),8,10,12,15,18(22),23,25,27-undecaene-4,6,19,21-tetrone
CID 132594816
15-decyl-3-thia-15-azahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4,6,8,11,14(22),16,18,20,23-undecaene
CID 135242711
15,24-bis(2-octyldodecyl)-15,24-diazanonacyclo[19.15.0.02,18.03,12.06,11.013,17.022,26.027,36.028,33]hexatriaconta-1(21),2(18),3(12),4,6,8,10,13(17),19,22(26),27(36),28,30,32,34-pentadecaene-14,16,23,25-tetrone
CID 132594822
2,9-bis(2-butyloctyl)-2,9-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(14),4(16),5,7,11(15),12-hexaene-3,10-dione
CID 102220061
anthracene;dibenzothiophene;nonadecane
CID 87963246

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCCCCCC(CCCCCC)Cn1c2c3ccccc3sc2c2sc3ccccc3c21.
What is the InChIKey of 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?
The InChIKey is QEAKIFIUZULDQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41NS2/c1-3-5-7-9-10-12-18-24(17-11-8-6-4-2)23-33-29-25-19-13-15-21-27(25)34-31(29)32-30(33)26-20-14-16-22-28(26)35-32/h13-16,19-22,24H,3-12,17-18,23H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 503.82 g/mol, XLogP of 11.56, 14 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 132933810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).