CID 166445948

C59H52N2 — CID 166445948

IUPAC—
SMILESCc1cc(C(C)c2ccccc2)c(N2[C]N(c3c(C(C)c4ccccc4)cc(C)cc3[C@@H](C)c3ccccc3)C3=C2c2cccc4cccc3c24)c([C@@H](C)c2ccccc2)c1
InChIInChI=1S/C59H52N2/c1-38-33-51(40(3)44-21-11-7-12-22-44)56(52(34-38)41(4)45-23-13-8-14-24-45)60-37-61(59-50-32-20-30-48-29-19-31-49(55(48)50)58(59)60)57-53(42(5)46-25-15-9-16-26-46)35-39(2)36-54(57)43(6)47-27-17-10-18-28-47/h7-36,40-43H,1-6H3/t40-,41?,42-,43?/m0/s1
InChIKeyVEMYKCWLGIYQGQ-NUQUFKDFSA-N
MW789.08 g/mol
LogP15.23
Rot. Bonds10

About CID 166445948

CID 166445948 (PubChem CID 166445948) has the molecular formula C59H52N2 and a molecular weight of 789.08 g/mol.

Molecular Properties

Compound NameCID 166445948
PubChem CID166445948
Molecular FormulaC59H52N2
Molecular Weight789.08 g/mol
Exact Mass788.41
IUPAC Name—
SMILESCc1cc(C(C)c2ccccc2)c(N2[C]N(c3c(C(C)c4ccccc4)cc(C)cc3[C@@H](C)c3ccccc3)C3=C2c2cccc4cccc3c24)c([C@@H](C)c2ccccc2)c1
InChIInChI=1S/C59H52N2/c1-38-33-51(40(3)44-21-11-7-12-22-44)56(52(34-38)41(4)45-23-13-8-14-24-45)60-37-61(59-50-32-20-30-48-29-19-31-49(55(48)50)58(59)60)57-53(42(5)46-25-15-9-16-26-46)35-39(2)36-54(57)43(6)47-27-17-10-18-28-47/h7-36,40-43H,1-6H3/t40-,41?,42-,43?/m0/s1
InChIKeyVEMYKCWLGIYQGQ-NUQUFKDFSA-N
XLogP15.23
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500789.08
LogP ≤ 515.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of CID 166445948?
The IUPAC name of CID 166445948 (CID 166445948) is not available.
What is the SMILES notation for CID 166445948?
The canonical SMILES for CID 166445948 is Cc1cc(C(C)c2ccccc2)c(N2[C]N(c3c(C(C)c4ccccc4)cc(C)cc3[C@@H](C)c3ccccc3)C3=C2c2cccc4cccc3c24)c([C@@H](C)c2ccccc2)c1.
What is the InChIKey of CID 166445948?
The InChIKey is VEMYKCWLGIYQGQ-NUQUFKDFSA-N. The full InChI is InChI=1S/C59H52N2/c1-38-33-51(40(3)44-21-11-7-12-22-44)56(52(34-38)41(4)45-23-13-8-14-24-45)60-37-61(59-50-32-20-30-48-29-19-31-49(55(48)50)58(59)60)57-53(42(5)46-25-15-9-16-26-46)35-39(2)36-54(57)43(6)47-27-17-10-18-28-47/h7-36,40-43H,1-6H3/t40-,41?,42-,43?/m0/s1.
What are the key properties of CID 166445948?
CID 166445948 has a molecular weight of 789.08 g/mol, XLogP of 15.23, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166445948 is sourced from PubChem (CID 166445948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).