CID 171643831

C29H28B3F3N3O2P — CID 171643831

IUPAC—
SMILES[B]C([B])([B])N(C)C(CC)c1nc2ccc(-c3cc(F)c(P(C)C)cc3C)cc2n1-c1c(C=O)cccc1OC(F)F
InChIInChI=1S/C29H28B3F3N3O2P/c1-6-22(37(3)29(30,31)32)27-36-21-11-10-17(19-14-20(33)25(41(4)5)12-16(19)2)13-23(21)38(27)26-18(15-39)8-7-9-24(26)40-28(34)35/h7-15,22,28H,6H2,1-5H3
InChIKeyISDQTUDJYAZULE-UHFFFAOYSA-N
MW570.97 g/mol
LogP5.42
Rot. Bonds10

About CID 171643831

CID 171643831 (PubChem CID 171643831) has the molecular formula C29H28B3F3N3O2P and a molecular weight of 570.97 g/mol.

Molecular Properties

Compound NameCID 171643831
PubChem CID171643831
Molecular FormulaC29H28B3F3N3O2P
Molecular Weight570.97 g/mol
Exact Mass571.22
IUPAC Name—
SMILES[B]C([B])([B])N(C)C(CC)c1nc2ccc(-c3cc(F)c(P(C)C)cc3C)cc2n1-c1c(C=O)cccc1OC(F)F
InChIInChI=1S/C29H28B3F3N3O2P/c1-6-22(37(3)29(30,31)32)27-36-21-11-10-17(19-14-20(33)25(41(4)5)12-16(19)2)13-23(21)38(27)26-18(15-39)8-7-9-24(26)40-28(34)35/h7-15,22,28H,6H2,1-5H3
InChIKeyISDQTUDJYAZULE-UHFFFAOYSA-N
XLogP5.42
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.97
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-(6-chloro-5-dimethylphosphanyl-2-pyridinyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 171643407
2-[6-(1-amino-2,3-dihydro-1H-inden-5-yl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 175632293
2-[6-(4-aminobut-1-ynyl)-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 171805774
3-(difluoromethoxy)-2-[2-[(1R)-1-(dimethylamino)propyl]-6-[3-(propan-2-ylamino)prop-1-ynyl]benzimidazol-1-yl]benzaldehyde
CID 171806128
tert-butyl N-[4-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[1-(dimethylamino)propyl]benzimidazol-5-yl]but-3-ynyl]carbamate
CID 171805734
2-[6-[2-(3-aminocyclobutyl)ethynyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-(difluoromethoxy)benzaldehyde
CID 171805800
tert-butyl N-[6-[3-[2-(difluoromethoxy)-6-formylphenyl]-2-[(1R)-1-(dimethylamino)propyl]-6-fluorobenzimidazol-5-yl]-3-methyl-2H-furo[3,2-b]pyridin-3-yl]carbamate
CID 171839716
2-[6-[2-(3-aminopentan-3-yl)pyrimidin-5-yl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-prop-1-ynylbenzaldehyde
CID 177154609
3-(difluoromethoxy)-2-[6-[2-[1-(2-hydroxyethyl)pyrazol-4-yl]ethynyl]-2-[1-(methylamino)propyl]benzimidazol-1-yl]benzaldehyde
CID 174338044
2-[6-[5-(aminomethyl)-2-pyridinyl]-2-[1-(dimethylamino)propyl]benzimidazol-1-yl]-3-ethynylbenzaldehyde
CID 177154686
3-(difluoromethoxy)-2-[6-[(Z)-3,6-diiminohex-4-en-1-ynyl]-2-(dimethylamino)benzimidazol-1-yl]benzaldehyde
CID 174338774
CID 171643384
CID 171643384

Frequently Asked Questions

What is the IUPAC name of CID 171643831?
The IUPAC name of CID 171643831 (CID 171643831) is not available.
What is the SMILES notation for CID 171643831?
The canonical SMILES for CID 171643831 is [B]C([B])([B])N(C)C(CC)c1nc2ccc(-c3cc(F)c(P(C)C)cc3C)cc2n1-c1c(C=O)cccc1OC(F)F.
What is the InChIKey of CID 171643831?
The InChIKey is ISDQTUDJYAZULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28B3F3N3O2P/c1-6-22(37(3)29(30,31)32)27-36-21-11-10-17(19-14-20(33)25(41(4)5)12-16(19)2)13-23(21)38(27)26-18(15-39)8-7-9-24(26)40-28(34)35/h7-15,22,28H,6H2,1-5H3.
What are the key properties of CID 171643831?
CID 171643831 has a molecular weight of 570.97 g/mol, XLogP of 5.42, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171643831 is sourced from PubChem (CID 171643831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).