CID 155428013

C50H28O2S4 — CID 155428013

IUPAC—
SMILESc1ccc2c(c1)Sc1ccccc1C21c2cc(-c3cc4ccccc4o3)sc2C2(c3ccccc3Sc3ccccc32)c2cc(-c3cc4ccccc4o3)sc21
InChIInChI=1S/C50H28O2S4/c1-7-19-37-29(13-1)25-39(51-37)45-27-35-47(55-45)50(33-17-5-11-23-43(33)54-44-24-12-6-18-34(44)50)36-28-46(40-26-30-14-2-8-20-38(30)52-40)56-48(36)49(35)31-15-3-9-21-41(31)53-42-22-10-4-16-32(42)49/h1-28H
InChIKeyPUTSZRCVJMSICX-UHFFFAOYSA-N
MW789.04 g/mol
LogP14.64
Rot. Bonds2

About CID 155428013

CID 155428013 (PubChem CID 155428013) has the molecular formula C50H28O2S4 and a molecular weight of 789.04 g/mol.

Molecular Properties

Compound NameCID 155428013
PubChem CID155428013
Molecular FormulaC50H28O2S4
Molecular Weight789.04 g/mol
Exact Mass788.10
IUPAC Name—
SMILESc1ccc2c(c1)Sc1ccccc1C21c2cc(-c3cc4ccccc4o3)sc2C2(c3ccccc3Sc3ccccc32)c2cc(-c3cc4ccccc4o3)sc21
InChIInChI=1S/C50H28O2S4/c1-7-19-37-29(13-1)25-39(51-37)45-27-35-47(55-45)50(33-17-5-11-23-43(33)54-44-24-12-6-18-34(44)50)36-28-46(40-26-30-14-2-8-20-38(30)52-40)56-48(36)49(35)31-15-3-9-21-41(31)53-42-22-10-4-16-32(42)49/h1-28H
InChIKeyPUTSZRCVJMSICX-UHFFFAOYSA-N
XLogP14.64
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.04
LogP ≤ 514.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 155428012
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Frequently Asked Questions

What is the IUPAC name of CID 155428013?
The IUPAC name of CID 155428013 (CID 155428013) is not available.
What is the SMILES notation for CID 155428013?
The canonical SMILES for CID 155428013 is c1ccc2c(c1)Sc1ccccc1C21c2cc(-c3cc4ccccc4o3)sc2C2(c3ccccc3Sc3ccccc32)c2cc(-c3cc4ccccc4o3)sc21.
What is the InChIKey of CID 155428013?
The InChIKey is PUTSZRCVJMSICX-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H28O2S4/c1-7-19-37-29(13-1)25-39(51-37)45-27-35-47(55-45)50(33-17-5-11-23-43(33)54-44-24-12-6-18-34(44)50)36-28-46(40-26-30-14-2-8-20-38(30)52-40)56-48(36)49(35)31-15-3-9-21-41(31)53-42-22-10-4-16-32(42)49/h1-28H.
What are the key properties of CID 155428013?
CID 155428013 has a molecular weight of 789.04 g/mol, XLogP of 14.64, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155428013 is sourced from PubChem (CID 155428013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).