CID 155428374

C70H42N2O2S2 — CID 155428374

IUPAC—
SMILESc1ccc2c(c1)Oc1ccccc1C21c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)sc2C2(c3ccccc3Oc3ccccc32)c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)sc21
InChIInChI=1S/C70H42N2O2S2/c1-9-25-57-47(17-1)48-18-2-10-26-58(48)71(57)45-37-33-43(34-38-45)65-41-55-67(75-65)70(53-23-7-15-31-63(53)74-64-32-16-8-24-54(64)70)56-42-66(76-68(56)69(55)51-21-5-13-29-61(51)73-62-30-14-6-22-52(62)69)44-35-39-46(40-36-44)72-59-27-11-3-19-49(59)50-20-4-12-28-60(50)72/h1-42H
InChIKeySELYGTHVFRUMKO-UHFFFAOYSA-N
MW1007.25 g/mol
LogP18.63
Rot. Bonds4

About CID 155428374

CID 155428374 (PubChem CID 155428374) has the molecular formula C70H42N2O2S2 and a molecular weight of 1007.25 g/mol.

Molecular Properties

Compound NameCID 155428374
PubChem CID155428374
Molecular FormulaC70H42N2O2S2
Molecular Weight1007.25 g/mol
Exact Mass1006.27
IUPAC Name—
SMILESc1ccc2c(c1)Oc1ccccc1C21c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)sc2C2(c3ccccc3Oc3ccccc32)c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)sc21
InChIInChI=1S/C70H42N2O2S2/c1-9-25-57-47(17-1)48-18-2-10-26-58(48)71(57)45-37-33-43(34-38-45)65-41-55-67(75-65)70(53-23-7-15-31-63(53)74-64-32-16-8-24-54(64)70)56-42-66(76-68(56)69(55)51-21-5-13-29-61(51)73-62-30-14-6-22-52(62)69)44-35-39-46(40-36-44)72-59-27-11-3-19-49(59)50-20-4-12-28-60(50)72/h1-42H
InChIKeySELYGTHVFRUMKO-UHFFFAOYSA-N
XLogP18.63
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001007.25
LogP ≤ 518.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 155428374?
The IUPAC name of CID 155428374 (CID 155428374) is not available.
What is the SMILES notation for CID 155428374?
The canonical SMILES for CID 155428374 is c1ccc2c(c1)Oc1ccccc1C21c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)sc2C2(c3ccccc3Oc3ccccc32)c2cc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)sc21.
What is the InChIKey of CID 155428374?
The InChIKey is SELYGTHVFRUMKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H42N2O2S2/c1-9-25-57-47(17-1)48-18-2-10-26-58(48)71(57)45-37-33-43(34-38-45)65-41-55-67(75-65)70(53-23-7-15-31-63(53)74-64-32-16-8-24-54(64)70)56-42-66(76-68(56)69(55)51-21-5-13-29-61(51)73-62-30-14-6-22-52(62)69)44-35-39-46(40-36-44)72-59-27-11-3-19-49(59)50-20-4-12-28-60(50)72/h1-42H.
What are the key properties of CID 155428374?
CID 155428374 has a molecular weight of 1007.25 g/mol, XLogP of 18.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155428374 is sourced from PubChem (CID 155428374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).