CID 155427931

C74H66N2O2S2 — CID 155427931

IUPAC—
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c(s1)C1(c3ccccc3Oc3ccccc31)c1cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)sc1C21c2ccccc2Oc2ccccc21
InChIInChI=1S/C74H66N2O2S2/c1-69(2,3)43-29-33-57-47(37-43)48-38-44(70(4,5)6)30-34-58(48)75(57)65-41-55-67(79-65)74(53-23-15-19-27-63(53)78-64-28-20-16-24-54(64)74)56-42-66(80-68(56)73(55)51-21-13-17-25-61(51)77-62-26-18-14-22-52(62)73)76-59-35-31-45(71(7,8)9)39-49(59)50-40-46(72(10,11)12)32-36-60(50)76/h13-42H,1-12H3
InChIKeyZQCBSKWYSBANPQ-UHFFFAOYSA-N
MW1079.49 g/mol
LogP20.48
Rot. Bonds2

About CID 155427931

CID 155427931 (PubChem CID 155427931) has the molecular formula C74H66N2O2S2 and a molecular weight of 1079.49 g/mol.

Molecular Properties

Compound NameCID 155427931
PubChem CID155427931
Molecular FormulaC74H66N2O2S2
Molecular Weight1079.49 g/mol
Exact Mass1078.46
IUPAC Name—
SMILESCC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c(s1)C1(c3ccccc3Oc3ccccc31)c1cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)sc1C21c2ccccc2Oc2ccccc21
InChIInChI=1S/C74H66N2O2S2/c1-69(2,3)43-29-33-57-47(37-43)48-38-44(70(4,5)6)30-34-58(48)75(57)65-41-55-67(79-65)74(53-23-15-19-27-63(53)78-64-28-20-16-24-54(64)74)56-42-66(80-68(56)73(55)51-21-13-17-25-61(51)77-62-26-18-14-22-52(62)73)76-59-35-31-45(71(7,8)9)39-49(59)50-40-46(72(10,11)12)32-36-60(50)76/h13-42H,1-12H3
InChIKeyZQCBSKWYSBANPQ-UHFFFAOYSA-N
XLogP20.48
TPSA28.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001079.49
LogP ≤ 520.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of CID 155427931?
The IUPAC name of CID 155427931 (CID 155427931) is not available.
What is the SMILES notation for CID 155427931?
The canonical SMILES for CID 155427931 is CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c(s1)C1(c3ccccc3Oc3ccccc31)c1cc(-n3c4ccc(C(C)(C)C)cc4c4cc(C(C)(C)C)ccc43)sc1C21c2ccccc2Oc2ccccc21.
What is the InChIKey of CID 155427931?
The InChIKey is ZQCBSKWYSBANPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H66N2O2S2/c1-69(2,3)43-29-33-57-47(37-43)48-38-44(70(4,5)6)30-34-58(48)75(57)65-41-55-67(79-65)74(53-23-15-19-27-63(53)78-64-28-20-16-24-54(64)74)56-42-66(80-68(56)73(55)51-21-13-17-25-61(51)77-62-26-18-14-22-52(62)73)76-59-35-31-45(71(7,8)9)39-49(59)50-40-46(72(10,11)12)32-36-60(50)76/h13-42H,1-12H3.
What are the key properties of CID 155427931?
CID 155427931 has a molecular weight of 1079.49 g/mol, XLogP of 20.48, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155427931 is sourced from PubChem (CID 155427931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).