9,16-ditert-butyl-28-methoxy-3,22-dithiahexacyclo[22.3.1.05,14.07,12.011,20.013,18]octacosa-1(28),5,7,9,11,13,15,17,19,24,26-undecaene

C35H38OS2 — CID 11570146

IUPAC9,16-ditert-butyl-28-methoxy-3,22-dithiahexacyclo[22.3.1.05,14.07,12.011,20.013,18]octacosa-1(28),5,7,9,11,13,15,17,19,24,26-undecaene
SMILESCOc1c2cccc1CSCc1cc3cc(C(C)(C)C)cc4c(cc5cc(C(C)(C)C)cc1c5c34)CSC2
InChIInChI=1S/C35H38OS2/c1-34(2,3)27-13-23-11-26-20-38-18-22-10-8-9-21(33(22)36-7)17-37-19-25-12-24-14-28(35(4,5)6)16-30(26)32(24)31(23)29(25)15-27/h8-16H,17-20H2,1-7H3
InChIKeyWWALTRDCGHLEQN-UHFFFAOYSA-N
MW538.82 g/mol
LogP10.37
Rot. Bonds1

About 9,16-ditert-butyl-28-methoxy-3,22-dithiahexacyclo[22.3.1.05,14.07,12.011,20.013,18]octacosa-1(28),5,7,9,11,13,15,17,19,24,26-undecaene

9,16-ditert-butyl-28-methoxy-3,22-dithiahexacyclo[22.3.1.05,14.07,12.011,20.013,18]octacosa-1(28),5,7,9,11,13,15,17,19,24,26-undecaene (PubChem CID 11570146) has the molecular formula C35H38OS2 and a molecular weight of 538.82 g/mol. Its IUPAC name is 9,16-ditert-butyl-28-methoxy-3,22-dithiahexacyclo[22.3.1.05,14.07,12.011,20.013,18]octacosa-1(28),5,7,9,11,13,15,17,19,24,26-undecaene.

Molecular Properties

Compound Name9,16-ditert-butyl-28-methoxy-3,22-dithiahexacyclo[22.3.1.05,14.07,12.011,20.013,18]octacosa-1(28),5,7,9,11,13,15,17,19,24,26-undecaene
PubChem CID11570146
Molecular FormulaC35H38OS2
Molecular Weight538.82 g/mol
Exact Mass538.24
IUPAC Name9,16-ditert-butyl-28-methoxy-3,22-dithiahexacyclo[22.3.1.05,14.07,12.011,20.013,18]octacosa-1(28),5,7,9,11,13,15,17,19,24,26-undecaene
SMILESCOc1c2cccc1CSCc1cc3cc(C(C)(C)C)cc4c(cc5cc(C(C)(C)C)cc1c5c34)CSC2
InChIInChI=1S/C35H38OS2/c1-34(2,3)27-13-23-11-26-20-38-18-22-10-8-9-21(33(22)36-7)17-37-19-25-12-24-14-28(35(4,5)6)16-30(26)32(24)31(23)29(25)15-27/h8-16H,17-20H2,1-7H3
InChIKeyWWALTRDCGHLEQN-UHFFFAOYSA-N
XLogP10.37
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.82
LogP ≤ 510.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 9,16-ditert-butyl-28-methoxy-3,22-dithiahexacyclo[22.3.1.05,14.07,12.011,20.013,18]octacosa-1(28),5,7,9,11,13,15,17,19,24,26-undecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 9,16-ditert-butyl-28-methoxy-3,22-dithiahexacyclo[22.3.1.05,14.07,12.011,20.013,18]octacosa-1(28),5,7,9,11,13,15,17,19,24,26-undecaene?
The IUPAC name of 9,16-ditert-butyl-28-methoxy-3,22-dithiahexacyclo[22.3.1.05,14.07,12.011,20.013,18]octacosa-1(28),5,7,9,11,13,15,17,19,24,26-undecaene (CID 11570146) is 9,16-ditert-butyl-28-methoxy-3,22-dithiahexacyclo[22.3.1.05,14.07,12.011,20.013,18]octacosa-1(28),5,7,9,11,13,15,17,19,24,26-undecaene.
What is the SMILES notation for 9,16-ditert-butyl-28-methoxy-3,22-dithiahexacyclo[22.3.1.05,14.07,12.011,20.013,18]octacosa-1(28),5,7,9,11,13,15,17,19,24,26-undecaene?
The canonical SMILES for 9,16-ditert-butyl-28-methoxy-3,22-dithiahexacyclo[22.3.1.05,14.07,12.011,20.013,18]octacosa-1(28),5,7,9,11,13,15,17,19,24,26-undecaene is COc1c2cccc1CSCc1cc3cc(C(C)(C)C)cc4c(cc5cc(C(C)(C)C)cc1c5c34)CSC2.
What is the InChIKey of 9,16-ditert-butyl-28-methoxy-3,22-dithiahexacyclo[22.3.1.05,14.07,12.011,20.013,18]octacosa-1(28),5,7,9,11,13,15,17,19,24,26-undecaene?
The InChIKey is WWALTRDCGHLEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38OS2/c1-34(2,3)27-13-23-11-26-20-38-18-22-10-8-9-21(33(22)36-7)17-37-19-25-12-24-14-28(35(4,5)6)16-30(26)32(24)31(23)29(25)15-27/h8-16H,17-20H2,1-7H3.
What are the key properties of 9,16-ditert-butyl-28-methoxy-3,22-dithiahexacyclo[22.3.1.05,14.07,12.011,20.013,18]octacosa-1(28),5,7,9,11,13,15,17,19,24,26-undecaene?
9,16-ditert-butyl-28-methoxy-3,22-dithiahexacyclo[22.3.1.05,14.07,12.011,20.013,18]octacosa-1(28),5,7,9,11,13,15,17,19,24,26-undecaene has a molecular weight of 538.82 g/mol, XLogP of 10.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,16-ditert-butyl-28-methoxy-3,22-dithiahexacyclo[22.3.1.05,14.07,12.011,20.013,18]octacosa-1(28),5,7,9,11,13,15,17,19,24,26-undecaene is sourced from PubChem (CID 11570146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).