CID 177387152

C35H45N2O4- — CID 177387152

IUPAC—
SMILESCOC(=O)[C]/C=C(\[CH-]C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C)C(=O)OC
InChIInChI=1S/C35H45N2O4/c1-22(2)27-13-11-14-28(23(3)4)33(27)36-19-20-37(34-29(24(5)6)15-12-16-30(34)25(7)8)31(36)21-26(35(39)41-10)17-18-32(38)40-9/h11-17,19-25,31H,1-10H3/q-1/b26-17+
InChIKeyNYECXKBXCWWLOT-YZSQISJMSA-N
MW557.76 g/mol
LogP7.86
Rot. Bonds11

About CID 177387152

CID 177387152 (PubChem CID 177387152) has the molecular formula C35H45N2O4- and a molecular weight of 557.76 g/mol.

Molecular Properties

Compound NameCID 177387152
PubChem CID177387152
Molecular FormulaC35H45N2O4-
Molecular Weight557.76 g/mol
Exact Mass557.34
IUPAC Name—
SMILESCOC(=O)[C]/C=C(\[CH-]C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C)C(=O)OC
InChIInChI=1S/C35H45N2O4/c1-22(2)27-13-11-14-28(23(3)4)33(27)36-19-20-37(34-29(24(5)6)15-12-16-30(34)25(7)8)31(36)21-26(35(39)41-10)17-18-32(38)40-9/h11-17,19-25,31H,1-10H3/q-1/b26-17+
InChIKeyNYECXKBXCWWLOT-YZSQISJMSA-N
XLogP7.86
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.76
LogP ≤ 57.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

[1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-yl]methylidene-triphenyl-λ5-phosphane
CID 175121682
[1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-yl]-[[1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-imidazol-2-yl]phosphanylidene]phosphane
CID 132942700
1-[2,6-di(propan-2-yl)phenyl]-3-methyl-2H-imidazol-2-amine
CID 148740840
1-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-2-ylidene]propan-2-one
CID 46189622
1,3-bis[2,6-di(propan-2-yl)phenyl]-2-(3-methylbut-2-enylidene)imidazole
CID 46189436
ethane;methyl 2-methyl-6-propan-2-ylbenzoate
CID 144651677
1,3,5-tris[2,6-di(propan-2-yl)phenyl]-2,4,6-trimethyl-1,3,5,2,4,6-triazatrialuminane
CID 16714946
(2-cyano-6-propan-2-ylphenyl) methyl carbonate
CID 134168255
methyl 2-[2,6-di(propan-2-yl)phenyl]iminoacetate
CID 59080028
[2,6-di(propan-2-yl)phenyl] N-hydroxycarbamate
CID 117064047
1-[2,6-di(propan-2-yl)phenyl]-5,9b-dihydroimidazo[2,1-a]isoindole
CID 126754662
1,3-bis[2,6-di(propan-2-yl)phenyl]-2H-triazole
CID 67468757

Frequently Asked Questions

What is the IUPAC name of CID 177387152?
The IUPAC name of CID 177387152 (CID 177387152) is not available.
What is the SMILES notation for CID 177387152?
The canonical SMILES for CID 177387152 is COC(=O)[C]/C=C(\[CH-]C1N(c2c(C(C)C)cccc2C(C)C)C=CN1c1c(C(C)C)cccc1C(C)C)C(=O)OC.
What is the InChIKey of CID 177387152?
The InChIKey is NYECXKBXCWWLOT-YZSQISJMSA-N. The full InChI is InChI=1S/C35H45N2O4/c1-22(2)27-13-11-14-28(23(3)4)33(27)36-19-20-37(34-29(24(5)6)15-12-16-30(34)25(7)8)31(36)21-26(35(39)41-10)17-18-32(38)40-9/h11-17,19-25,31H,1-10H3/q-1/b26-17+.
What are the key properties of CID 177387152?
CID 177387152 has a molecular weight of 557.76 g/mol, XLogP of 7.86, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177387152 is sourced from PubChem (CID 177387152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).