CID 169156425

C57H58N4 — CID 169156425

IUPAC—
SMILESCC(C)(C)c1cc2c3cc4c(cc3n3c5cnc6c(c5c(c1)c23)C1(C)CCC6(C)CC1)c1cc(C(C)(C)C)cc2c3c5c(c(C#N)cc3n4c12)C1(CCCC1)CC51CCCC1
InChIInChI=1S/C57H58N4/c1-52(2,3)32-22-36-34-27-41-35(37-23-33(53(4,5)6)25-39-45-43(61(41)50(37)39)29-59-51-48(45)54(7)17-19-55(51,8)20-18-54)26-40(34)60-42-21-31(28-58)46-47(44(42)38(24-32)49(36)60)57(15-11-12-16-57)30-56(46)13-9-10-14-56/h21-27,29H,9-20,30H2,1-8H3
InChIKeyZGSDXMZSQZJJIA-UHFFFAOYSA-N
MW799.12 g/mol
LogP14.98
Rot. Bonds

About CID 169156425

CID 169156425 (PubChem CID 169156425) has the molecular formula C57H58N4 and a molecular weight of 799.12 g/mol.

Molecular Properties

Compound NameCID 169156425
PubChem CID169156425
Molecular FormulaC57H58N4
Molecular Weight799.12 g/mol
Exact Mass798.47
IUPAC Name—
SMILESCC(C)(C)c1cc2c3cc4c(cc3n3c5cnc6c(c5c(c1)c23)C1(C)CCC6(C)CC1)c1cc(C(C)(C)C)cc2c3c5c(c(C#N)cc3n4c12)C1(CCCC1)CC51CCCC1
InChIInChI=1S/C57H58N4/c1-52(2,3)32-22-36-34-27-41-35(37-23-33(53(4,5)6)25-39-45-43(61(41)50(37)39)29-59-51-48(45)54(7)17-19-55(51,8)20-18-54)26-40(34)60-42-21-31(28-58)46-47(44(42)38(24-32)49(36)60)57(15-11-12-16-57)30-56(46)13-9-10-14-56/h21-27,29H,9-20,30H2,1-8H3
InChIKeyZGSDXMZSQZJJIA-UHFFFAOYSA-N
XLogP14.98
TPSA45.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500799.12
LogP ≤ 514.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of CID 169156425?
The IUPAC name of CID 169156425 (CID 169156425) is not available.
What is the SMILES notation for CID 169156425?
The canonical SMILES for CID 169156425 is CC(C)(C)c1cc2c3cc4c(cc3n3c5cnc6c(c5c(c1)c23)C1(C)CCC6(C)CC1)c1cc(C(C)(C)C)cc2c3c5c(c(C#N)cc3n4c12)C1(CCCC1)CC51CCCC1.
What is the InChIKey of CID 169156425?
The InChIKey is ZGSDXMZSQZJJIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H58N4/c1-52(2,3)32-22-36-34-27-41-35(37-23-33(53(4,5)6)25-39-45-43(61(41)50(37)39)29-59-51-48(45)54(7)17-19-55(51,8)20-18-54)26-40(34)60-42-21-31(28-58)46-47(44(42)38(24-32)49(36)60)57(15-11-12-16-57)30-56(46)13-9-10-14-56/h21-27,29H,9-20,30H2,1-8H3.
What are the key properties of CID 169156425?
CID 169156425 has a molecular weight of 799.12 g/mol, XLogP of 14.98, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 169156425 is sourced from PubChem (CID 169156425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).