13,13,26,26-tetraheptyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene

C48H66N4S2 — CID 176857151

IUPAC13,13,26,26-tetraheptyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
SMILESCCCCCCCC1(CCCCCCC)c2cc3c(cc2-c2c1ccc1nsnc21)C(CCCCCCC)(CCCCCCC)c1ccc2nsnc2c1-3
InChIInChI=1S/C48H66N4S2/c1-5-9-13-17-21-29-47(30-22-18-14-10-6-2)37-25-27-41-45(51-53-49-41)43(37)35-34-40-36(33-39(35)47)44-38(26-28-42-46(44)52-54-50-42)48(40,31-23-19-15-11-7-3)32-24-20-16-12-8-4/h25-28,33-34H,5-24,29-32H2,1-4H3
InChIKeyMCWHKFSIRWYYOZ-UHFFFAOYSA-N
MW763.22 g/mol
LogP15.67
Rot. Bonds24

About 13,13,26,26-tetraheptyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene

13,13,26,26-tetraheptyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene (PubChem CID 176857151) has the molecular formula C48H66N4S2 and a molecular weight of 763.22 g/mol. Its IUPAC name is 13,13,26,26-tetraheptyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene.

Molecular Properties

Compound Name13,13,26,26-tetraheptyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
PubChem CID176857151
Molecular FormulaC48H66N4S2
Molecular Weight763.22 g/mol
Exact Mass762.47
IUPAC Name13,13,26,26-tetraheptyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
SMILESCCCCCCCC1(CCCCCCC)c2cc3c(cc2-c2c1ccc1nsnc21)C(CCCCCCC)(CCCCCCC)c1ccc2nsnc2c1-3
InChIInChI=1S/C48H66N4S2/c1-5-9-13-17-21-29-47(30-22-18-14-10-6-2)37-25-27-41-45(51-53-49-41)43(37)35-34-40-36(33-39(35)47)44-38(26-28-42-46(44)52-54-50-42)48(40,31-23-19-15-11-7-3)32-24-20-16-12-8-4/h25-28,33-34H,5-24,29-32H2,1-4H3
InChIKeyMCWHKFSIRWYYOZ-UHFFFAOYSA-N
XLogP15.67
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.22
LogP ≤ 515.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 13,13,26,26-tetraheptyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene with MolForge

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Related Compounds

tributyl-(13,13,26,26-tetradodecyl-23-tributylstannyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl)stannane
CID 176857334
4-[7-(2,1,3-benzothiadiazol-4-yl)-9,9-dioctylfluoren-2-yl]-2,1,3-benzothiadiazole
CID 102032574
10-bromo-13,13,26,26-tetradodecyl-23-iodo-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
CID 176857847
13,13,26,26-tetrahexadecyl-10-methyl-23-[5-(5-methylthiophen-2-yl)thiophen-2-yl]-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
CID 176857421
10,23-dibromo-13,13,26,26-tetraoctyl-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
CID 176857540
10-methyl-23-(2-methylthieno[3,2-b]thiophen-5-yl)-13,13,26,26-tetra(nonadecyl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
CID 176857748
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
4-(3,3,19,19-tetraoctyl-11-thiapentacyclo[10.7.0.02,10.04,9.013,18]nonadeca-1(12),2(10),4(9),5,7,13,15,17-octaen-6-yl)-2,1,3-benzothiadiazole
CID 139212349
4,7-bis(9,9-dioctylfluoren-2-yl)-5,6-dioctoxy-2,1,3-benzothiadiazole
CID 168726779
10,23-dibromo-13,13,26,26-tetrakis-decyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
CID 176857868
10,23-dibromo-13,13,26,26-tetraoctyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
CID 176857017
10-methyl-23-(6-methyl-4,8-dioctoxythieno[2,3-f][1]benzothiol-2-yl)-13,13,26,26-tetra(tetradecyl)-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
CID 176857190

Frequently Asked Questions

What is the IUPAC name of 13,13,26,26-tetraheptyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene?
The IUPAC name of 13,13,26,26-tetraheptyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene (CID 176857151) is 13,13,26,26-tetraheptyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene.
What is the SMILES notation for 13,13,26,26-tetraheptyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene?
The canonical SMILES for 13,13,26,26-tetraheptyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene is CCCCCCCC1(CCCCCCC)c2cc3c(cc2-c2c1ccc1nsnc21)C(CCCCCCC)(CCCCCCC)c1ccc2nsnc2c1-3.
What is the InChIKey of 13,13,26,26-tetraheptyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene?
The InChIKey is MCWHKFSIRWYYOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H66N4S2/c1-5-9-13-17-21-29-47(30-22-18-14-10-6-2)37-25-27-41-45(51-53-49-41)43(37)35-34-40-36(33-39(35)47)44-38(26-28-42-46(44)52-54-50-42)48(40,31-23-19-15-11-7-3)32-24-20-16-12-8-4/h25-28,33-34H,5-24,29-32H2,1-4H3.
What are the key properties of 13,13,26,26-tetraheptyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene?
13,13,26,26-tetraheptyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene has a molecular weight of 763.22 g/mol, XLogP of 15.67, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13,26,26-tetraheptyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene is sourced from PubChem (CID 176857151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).