CID 155428375

C70H42N2O2S2 — CID 155428375

IUPAC—
SMILESc1cc(-c2cc3c(s2)C2(c4ccccc4Oc4ccccc42)c2cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)sc2C32c3ccccc3Oc3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C70H42N2O2S2/c1-9-31-57-47(23-1)48-24-2-10-32-58(48)71(57)45-21-17-19-43(39-45)65-41-55-67(75-65)70(53-29-7-15-37-63(53)74-64-38-16-8-30-54(64)70)56-42-66(76-68(56)69(55)51-27-5-13-35-61(51)73-62-36-14-6-28-52(62)69)44-20-18-22-46(40-44)72-59-33-11-3-25-49(59)50-26-4-12-34-60(50)72/h1-42H
InChIKeyMWGQFNGNQAMYBM-UHFFFAOYSA-N
MW1007.25 g/mol
LogP18.63
Rot. Bonds4

About CID 155428375

CID 155428375 (PubChem CID 155428375) has the molecular formula C70H42N2O2S2 and a molecular weight of 1007.25 g/mol.

Molecular Properties

Compound NameCID 155428375
PubChem CID155428375
Molecular FormulaC70H42N2O2S2
Molecular Weight1007.25 g/mol
Exact Mass1006.27
IUPAC Name—
SMILESc1cc(-c2cc3c(s2)C2(c4ccccc4Oc4ccccc42)c2cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)sc2C32c3ccccc3Oc3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1
InChIInChI=1S/C70H42N2O2S2/c1-9-31-57-47(23-1)48-24-2-10-32-58(48)71(57)45-21-17-19-43(39-45)65-41-55-67(75-65)70(53-29-7-15-37-63(53)74-64-38-16-8-30-54(64)70)56-42-66(76-68(56)69(55)51-27-5-13-35-61(51)73-62-36-14-6-28-52(62)69)44-20-18-22-46(40-44)72-59-33-11-3-25-49(59)50-26-4-12-34-60(50)72/h1-42H
InChIKeyMWGQFNGNQAMYBM-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 155428375?
The IUPAC name of CID 155428375 (CID 155428375) is not available.
What is the SMILES notation for CID 155428375?
The canonical SMILES for CID 155428375 is c1cc(-c2cc3c(s2)C2(c4ccccc4Oc4ccccc42)c2cc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)sc2C32c3ccccc3Oc3ccccc32)cc(-n2c3ccccc3c3ccccc32)c1.
What is the InChIKey of CID 155428375?
The InChIKey is MWGQFNGNQAMYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H42N2O2S2/c1-9-31-57-47(23-1)48-24-2-10-32-58(48)71(57)45-21-17-19-43(39-45)65-41-55-67(75-65)70(53-29-7-15-37-63(53)74-64-38-16-8-30-54(64)70)56-42-66(76-68(56)69(55)51-27-5-13-35-61(51)73-62-36-14-6-28-52(62)69)44-20-18-22-46(40-44)72-59-33-11-3-25-49(59)50-26-4-12-34-60(50)72/h1-42H.
What are the key properties of CID 155428375?
CID 155428375 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 155428375 is sourced from PubChem (CID 155428375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).