6-tetradecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene

C36H40S2 — CID 58411525

IUPAC6-tetradecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene
SMILESCCCCCCCCCCCCCCc1cc2cc3c(ccc4c5cc6ccsc6cc5ccc34)cc2s1
InChIInChI=1S/C36H40S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-30-21-29-23-34-27(25-36(29)38-30)16-18-31-32(34)17-15-26-24-35-28(19-20-37-35)22-33(26)31/h15-25H,2-14H2,1H3
InChIKeyJYQCRZNDJFVSTN-UHFFFAOYSA-N
MW536.85 g/mol
LogP12.82
Rot. Bonds13

About 6-tetradecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene

6-tetradecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene (PubChem CID 58411525) has the molecular formula C36H40S2 and a molecular weight of 536.85 g/mol. Its IUPAC name is 6-tetradecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene.

Molecular Properties

Compound Name6-tetradecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene
PubChem CID58411525
Molecular FormulaC36H40S2
Molecular Weight536.85 g/mol
Exact Mass536.26
IUPAC Name6-tetradecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene
SMILESCCCCCCCCCCCCCCc1cc2cc3c(ccc4c5cc6ccsc6cc5ccc34)cc2s1
InChIInChI=1S/C36H40S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-30-21-29-23-34-27(25-36(29)38-30)16-18-31-32(34)17-15-26-24-35-28(19-20-37-35)22-33(26)31/h15-25H,2-14H2,1H3
InChIKeyJYQCRZNDJFVSTN-UHFFFAOYSA-N
XLogP12.82
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.85
LogP ≤ 512.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 6-tetradecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene with MolForge

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Related Compounds

6,18-didecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58411235
6,18-di(undecyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58411074
19-dodecyl-20-thiahexacyclo[12.11.0.02,11.04,9.015,23.017,21]pentacosa-1(14),2,4,6,8,10,12,15,17(21),18,22,24-dodecaene
CID 58411035
6,18-di(undecyl)-5,17-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58411231
6,18-didodecyl-5,17-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),6,9,11,14,16(20),18,21,23-undecaene
CID 58410775
7-nonyl-6,18-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),7,11,14(22),15,17(21),19,23-undecaene
CID 58410769
7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2(10),3,5,8,11,14(22),15,17,20,23-undecaene
CID 58410823
6,17-dioctyl-7,11,18,22-tetrathiahexacyclo[10.10.0.02,10.04,8.013,21.015,19]docosa-1(12),2(10),3,5,8,13(21),14,16,19-nonaene
CID 70836998
chlorozinc(1+);6,17-dibromo-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;6,17-dioctyl-7,16-dithiapentacyclo[11.7.0.02,10.04,8.015,19]icosa-1(20),2,4(8),5,9,11,13,15(19),17-nonaene;methane;octane
CID 159204517
6,18-bis(4-dodecylphenyl)-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14,16(20),17,21,23-undecaene
CID 58410984
6-methylsulfanyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene
CID 58411617
7-(4-decylphenyl)-[1]benzothiolo[5,6-f][1]benzothiole
CID 153456412

Frequently Asked Questions

What is the IUPAC name of 6-tetradecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene?
The IUPAC name of 6-tetradecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene (CID 58411525) is 6-tetradecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene.
What is the SMILES notation for 6-tetradecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene?
The canonical SMILES for 6-tetradecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene is CCCCCCCCCCCCCCc1cc2cc3c(ccc4c5cc6ccsc6cc5ccc34)cc2s1.
What is the InChIKey of 6-tetradecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene?
The InChIKey is JYQCRZNDJFVSTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40S2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-30-21-29-23-34-27(25-36(29)38-30)16-18-31-32(34)17-15-26-24-35-28(19-20-37-35)22-33(26)31/h15-25H,2-14H2,1H3.
What are the key properties of 6-tetradecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene?
6-tetradecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene has a molecular weight of 536.85 g/mol, XLogP of 12.82, 13 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tetradecyl-7,19-dithiahexacyclo[11.11.0.02,10.04,8.014,22.016,20]tetracosa-1(13),2,4(8),5,9,11,14(22),15,17,20,23-undecaene is sourced from PubChem (CID 58411525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).