CID 166444081

C33H32FeNOP — CID 166444081

IUPAC—
SMILESC[C@H](N[C@H]1c2ccccc2C[C@H]1O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C28H27NOP.C5H5.Fe/c1-20(29-28-25-16-9-8-11-21(25)19-26(28)30)24-17-10-18-27(24)31(22-12-4-2-5-13-22)23-14-6-3-7-15-23;1-2-4-5-3-1;/h2-18,20,26,28-30H,19H2,1H3;1-5H;/t20-,26+,28-;;/m0../s1
InChIKeyCJBJUMYDAGHNGD-MGYQTVKMSA-N
MW545.44 g/mol
LogP5.51
Rot. Bonds6

About CID 166444081

CID 166444081 (PubChem CID 166444081) has the molecular formula C33H32FeNOP and a molecular weight of 545.44 g/mol.

Molecular Properties

Compound NameCID 166444081
PubChem CID166444081
Molecular FormulaC33H32FeNOP
Molecular Weight545.44 g/mol
Exact Mass545.16
IUPAC Name—
SMILESC[C@H](N[C@H]1c2ccccc2C[C@H]1O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe]
InChIInChI=1S/C28H27NOP.C5H5.Fe/c1-20(29-28-25-16-9-8-11-21(25)19-26(28)30)24-17-10-18-27(24)31(22-12-4-2-5-13-22)23-14-6-3-7-15-23;1-2-4-5-3-1;/h2-18,20,26,28-30H,19H2,1H3;1-5H;/t20-,26+,28-;;/m0../s1
InChIKeyCJBJUMYDAGHNGD-MGYQTVKMSA-N
XLogP5.51
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.44
LogP ≤ 55.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze CID 166444081 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(diphenylphosphanylamino)-2,3-dihydro-1H-inden-2-ol
CID 4270592
(1R,2S)-1-(2-methylpropylamino)-2,3-dihydro-1H-inden-2-ol
CID 103880518
(2S)-1-[(1S)-1-(DICYCLOHEXYLPHOSPHINO)ETHYL]-2-(DIPHENYLPHOSPHINO)FERROCENE
CID 166639520
1-[(1R)-1-(2-diphenylphosphanylcyclopenta-1,3-dien-1-yl)ethyl]-3-[(1S,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]thiourea
CID 118687883
(1S,2S)-1-[[(2S)-1-(4-methylphenyl)sulfonylpropan-2-yl]amino]-2,3-dihydro-1H-inden-2-ol
CID 99822665
N-[(1R,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]-2-phenylpropanamide
CID 70273214
CID 10168867
CID 10168867
CID 134899870
CID 134899870
(1R,2R)-1-(sulfanylamino)-2,3-dihydro-1H-inden-2-ol
CID 146535071
(2S)-2-amino-N-[(1S,2R)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]propanamide
CID 16720820
(1R,2R)-1-N,2-N-di(propan-2-yl)-2,3-dihydro-1H-indene-1,2-diamine
CID 58384358
1-N,2-N-di(propan-2-yl)-2,3-dihydro-1H-indene-1,2-diamine
CID 58384280

Frequently Asked Questions

What is the IUPAC name of CID 166444081?
The IUPAC name of CID 166444081 (CID 166444081) is not available.
What is the SMILES notation for CID 166444081?
The canonical SMILES for CID 166444081 is C[C@H](N[C@H]1c2ccccc2C[C@H]1O)[C]1[CH][CH][CH][C]1P(c1ccccc1)c1ccccc1.[CH]1[CH][CH][CH][CH]1.[Fe].
What is the InChIKey of CID 166444081?
The InChIKey is CJBJUMYDAGHNGD-MGYQTVKMSA-N. The full InChI is InChI=1S/C28H27NOP.C5H5.Fe/c1-20(29-28-25-16-9-8-11-21(25)19-26(28)30)24-17-10-18-27(24)31(22-12-4-2-5-13-22)23-14-6-3-7-15-23;1-2-4-5-3-1;/h2-18,20,26,28-30H,19H2,1H3;1-5H;/t20-,26+,28-;;/m0../s1.
What are the key properties of CID 166444081?
CID 166444081 has a molecular weight of 545.44 g/mol, XLogP of 5.51, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 166444081 is sourced from PubChem (CID 166444081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).