CID 102017823

C68H46Cl4NO — CID 102017823

IUPAC—
SMILESCC12c3c(Cl)c4c(c(Cl)c3C(C)(c3c(Cl)c5c(c(Cl)c31)C(c1ccccc1)(c1ccccc1)C5(c1ccccc1)c1ccccc1)N2[O])C(c1ccccc1)(c1ccccc1)C4(c1ccccc1)c1ccccc1
InChIInChI=1S/C68H46Cl4NO/c1-63-51-53(61(71)57-55(59(51)69)65(43-27-11-3-12-28-43,44-29-13-4-14-30-44)67(57,47-35-19-7-20-36-47)48-37-21-8-22-38-48)64(2,73(63)74)54-52(63)60(70)56-58(62(54)72)68(49-39-23-9-24-40-49,50-41-25-10-26-42-50)66(56,45-31-15-5-16-32-45)46-33-17-6-18-34-46/h3-42H,1-2H3
InChIKeyIXPPSYLIGHXLQE-UHFFFAOYSA-N
MW1034.93 g/mol
LogP17.17
Rot. Bonds8

About CID 102017823

CID 102017823 (PubChem CID 102017823) has the molecular formula C68H46Cl4NO and a molecular weight of 1034.93 g/mol.

Molecular Properties

Compound NameCID 102017823
PubChem CID102017823
Molecular FormulaC68H46Cl4NO
Molecular Weight1034.93 g/mol
Exact Mass1032.23
IUPAC Name—
SMILESCC12c3c(Cl)c4c(c(Cl)c3C(C)(c3c(Cl)c5c(c(Cl)c31)C(c1ccccc1)(c1ccccc1)C5(c1ccccc1)c1ccccc1)N2[O])C(c1ccccc1)(c1ccccc1)C4(c1ccccc1)c1ccccc1
InChIInChI=1S/C68H46Cl4NO/c1-63-51-53(61(71)57-55(59(51)69)65(43-27-11-3-12-28-43,44-29-13-4-14-30-44)67(57,47-35-19-7-20-36-47)48-37-21-8-22-38-48)64(2,73(63)74)54-52(63)60(70)56-58(62(54)72)68(49-39-23-9-24-40-49,50-41-25-10-26-42-50)66(56,45-31-15-5-16-32-45)46-33-17-6-18-34-46/h3-42H,1-2H3
InChIKeyIXPPSYLIGHXLQE-UHFFFAOYSA-N
XLogP17.17
TPSA23.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001034.93
LogP ≤ 517.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of CID 102017823?
The IUPAC name of CID 102017823 (CID 102017823) is not available.
What is the SMILES notation for CID 102017823?
The canonical SMILES for CID 102017823 is CC12c3c(Cl)c4c(c(Cl)c3C(C)(c3c(Cl)c5c(c(Cl)c31)C(c1ccccc1)(c1ccccc1)C5(c1ccccc1)c1ccccc1)N2[O])C(c1ccccc1)(c1ccccc1)C4(c1ccccc1)c1ccccc1.
What is the InChIKey of CID 102017823?
The InChIKey is IXPPSYLIGHXLQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46Cl4NO/c1-63-51-53(61(71)57-55(59(51)69)65(43-27-11-3-12-28-43,44-29-13-4-14-30-44)67(57,47-35-19-7-20-36-47)48-37-21-8-22-38-48)64(2,73(63)74)54-52(63)60(70)56-58(62(54)72)68(49-39-23-9-24-40-49,50-41-25-10-26-42-50)66(56,45-31-15-5-16-32-45)46-33-17-6-18-34-46/h3-42H,1-2H3.
What are the key properties of CID 102017823?
CID 102017823 has a molecular weight of 1034.93 g/mol, XLogP of 17.17, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for CID 102017823 is sourced from PubChem (CID 102017823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).