2,5,8,11,20-pentakis(phenyldisulfanyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene

C50H30S10 — CID 25191600

IUPAC2,5,8,11,20-pentakis(phenyldisulfanyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene
SMILESc1ccc(SSc2cc3c(SSc4ccccc4)cc4c(SSc5ccccc5)cc5c(SSc6ccccc6)cc6c(SSc7ccccc7)cc2c2c6c5c4c32)cc1
InChIInChI=1S/C50H30S10/c1-6-16-31(17-7-1)51-56-41-26-37-43(58-53-33-20-10-3-11-21-33)28-39-45(60-55-35-24-14-5-15-25-35)30-40-44(59-54-34-22-12-4-13-23-34)29-38-42(57-52-32-18-8-2-9-19-32)27-36(41)46-47(37)49(39)50(40)48(38)46/h1-30H
InChIKeyKNXHHFTZHNAMQB-UHFFFAOYSA-N
MW951.46 g/mol
LogP19.76
Rot. Bonds15

About 2,5,8,11,20-pentakis(phenyldisulfanyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene

2,5,8,11,20-pentakis(phenyldisulfanyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene (PubChem CID 25191600) has the molecular formula C50H30S10 and a molecular weight of 951.46 g/mol. Its IUPAC name is 2,5,8,11,20-pentakis(phenyldisulfanyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene.

Molecular Properties

Compound Name2,5,8,11,20-pentakis(phenyldisulfanyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene
PubChem CID25191600
Molecular FormulaC50H30S10
Molecular Weight951.46 g/mol
Exact Mass949.96
IUPAC Name2,5,8,11,20-pentakis(phenyldisulfanyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene
SMILESc1ccc(SSc2cc3c(SSc4ccccc4)cc4c(SSc5ccccc5)cc5c(SSc6ccccc6)cc6c(SSc7ccccc7)cc2c2c6c5c4c32)cc1
InChIInChI=1S/C50H30S10/c1-6-16-31(17-7-1)51-56-41-26-37-43(58-53-33-20-10-3-11-21-33)28-39-45(60-55-35-24-14-5-15-25-35)30-40-44(59-54-34-22-12-4-13-23-34)29-38-42(57-52-32-18-8-2-9-19-32)27-36(41)46-47(37)49(39)50(40)48(38)46/h1-30H
InChIKeyKNXHHFTZHNAMQB-UHFFFAOYSA-N
XLogP19.76
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500951.46
LogP ≤ 519.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2,5,8,11,20-pentakis(phenyldisulfanyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,5,8,11,20-pentakis(phenyldisulfanyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene?
The IUPAC name of 2,5,8,11,20-pentakis(phenyldisulfanyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene (CID 25191600) is 2,5,8,11,20-pentakis(phenyldisulfanyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene.
What is the SMILES notation for 2,5,8,11,20-pentakis(phenyldisulfanyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene?
The canonical SMILES for 2,5,8,11,20-pentakis(phenyldisulfanyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene is c1ccc(SSc2cc3c(SSc4ccccc4)cc4c(SSc5ccccc5)cc5c(SSc6ccccc6)cc6c(SSc7ccccc7)cc2c2c6c5c4c32)cc1.
What is the InChIKey of 2,5,8,11,20-pentakis(phenyldisulfanyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene?
The InChIKey is KNXHHFTZHNAMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H30S10/c1-6-16-31(17-7-1)51-56-41-26-37-43(58-53-33-20-10-3-11-21-33)28-39-45(60-55-35-24-14-5-15-25-35)30-40-44(59-54-34-22-12-4-13-23-34)29-38-42(57-52-32-18-8-2-9-19-32)27-36(41)46-47(37)49(39)50(40)48(38)46/h1-30H.
What are the key properties of 2,5,8,11,20-pentakis(phenyldisulfanyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene?
2,5,8,11,20-pentakis(phenyldisulfanyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene has a molecular weight of 951.46 g/mol, XLogP of 19.76, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,8,11,20-pentakis(phenyldisulfanyl)hexacyclo[11.5.2.04,17.07,16.010,15.014,18]icosa-1(19),2,4(17),5,7,9,11,13(20),14(18),15-decaene is sourced from PubChem (CID 25191600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).