7,16-bis(3,7-dimethyloctyl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene

C38H50S2 — CID 122606208

IUPAC7,16-bis(3,7-dimethyloctyl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene
SMILESCC(C)CCCC(C)CCc1cc2ccc3c4ccc5cc(CCC(C)CCCC(C)C)sc5c4ccc3c2s1
InChIInChI=1S/C38H50S2/c1-25(2)9-7-11-27(5)13-17-31-23-29-15-19-33-34-20-16-30-24-32(18-14-28(6)12-8-10-26(3)4)40-38(30)36(34)22-21-35(33)37(29)39-31/h15-16,19-28H,7-14,17-18H2,1-6H3
InChIKeyNZWBNBINUUCJCH-UHFFFAOYSA-N
MW570.95 g/mol
LogP13.21
Rot. Bonds14

About 7,16-bis(3,7-dimethyloctyl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene

7,16-bis(3,7-dimethyloctyl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene (PubChem CID 122606208) has the molecular formula C38H50S2 and a molecular weight of 570.95 g/mol. Its IUPAC name is 7,16-bis(3,7-dimethyloctyl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene.

Molecular Properties

Compound Name7,16-bis(3,7-dimethyloctyl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene
PubChem CID122606208
Molecular FormulaC38H50S2
Molecular Weight570.95 g/mol
Exact Mass570.34
IUPAC Name7,16-bis(3,7-dimethyloctyl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene
SMILESCC(C)CCCC(C)CCc1cc2ccc3c4ccc5cc(CCC(C)CCCC(C)C)sc5c4ccc3c2s1
InChIInChI=1S/C38H50S2/c1-25(2)9-7-11-27(5)13-17-31-23-29-15-19-33-34-20-16-30-24-32(18-14-28(6)12-8-10-26(3)4)40-38(30)36(34)22-21-35(33)37(29)39-31/h15-16,19-28H,7-14,17-18H2,1-6H3
InChIKeyNZWBNBINUUCJCH-UHFFFAOYSA-N
XLogP13.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.95
LogP ≤ 513.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 7,16-bis(3,7-dimethyloctyl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7,16-bis(3,7-dimethyloctyl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene?
The IUPAC name of 7,16-bis(3,7-dimethyloctyl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene (CID 122606208) is 7,16-bis(3,7-dimethyloctyl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene.
What is the SMILES notation for 7,16-bis(3,7-dimethyloctyl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene?
The canonical SMILES for 7,16-bis(3,7-dimethyloctyl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene is CC(C)CCCC(C)CCc1cc2ccc3c4ccc5cc(CCC(C)CCCC(C)C)sc5c4ccc3c2s1.
What is the InChIKey of 7,16-bis(3,7-dimethyloctyl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene?
The InChIKey is NZWBNBINUUCJCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50S2/c1-25(2)9-7-11-27(5)13-17-31-23-29-15-19-33-34-20-16-30-24-32(18-14-28(6)12-8-10-26(3)4)40-38(30)36(34)22-21-35(33)37(29)39-31/h15-16,19-28H,7-14,17-18H2,1-6H3.
What are the key properties of 7,16-bis(3,7-dimethyloctyl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene?
7,16-bis(3,7-dimethyloctyl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene has a molecular weight of 570.95 g/mol, XLogP of 13.21, 14 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7,16-bis(3,7-dimethyloctyl)-8,15-dithiapentacyclo[11.7.0.02,10.05,9.014,18]icosa-1(13),2(10),3,5(9),6,11,14(18),16,19-nonaene is sourced from PubChem (CID 122606208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).