CID 154611166

C40H28N4OPd — CID 154611166

IUPAC—
SMILESCC(C)(C)c1ccc2c(c1)c1ccc(Oc3[c-]c4c(cc3)c3ccccc3n4-c3ccccn3)[c-]c1c1nc3ccccc3n21.[Pd+2]
InChIInChI=1S/C40H28N4O.Pd/c1-40(2,3)25-15-20-35-31(22-25)28-18-16-26(23-32(28)39-42-33-11-5-7-13-36(33)44(35)39)45-27-17-19-30-29-10-4-6-12-34(29)43(37(30)24-27)38-14-8-9-21-41-38;/h4-22H,1-3H3;/q-2;+2
InChIKeyAGRFRJPLAVOKTL-UHFFFAOYSA-N
MW687.11 g/mol
LogP9.97
Rot. Bonds3

About CID 154611166

CID 154611166 (PubChem CID 154611166) has the molecular formula C40H28N4OPd and a molecular weight of 687.11 g/mol.

Molecular Properties

Compound NameCID 154611166
PubChem CID154611166
Molecular FormulaC40H28N4OPd
Molecular Weight687.11 g/mol
Exact Mass686.13
IUPAC Name—
SMILESCC(C)(C)c1ccc2c(c1)c1ccc(Oc3[c-]c4c(cc3)c3ccccc3n4-c3ccccn3)[c-]c1c1nc3ccccc3n21.[Pd+2]
InChIInChI=1S/C40H28N4O.Pd/c1-40(2,3)25-15-20-35-31(22-25)28-18-16-26(23-32(28)39-42-33-11-5-7-13-36(33)44(35)39)45-27-17-19-30-29-10-4-6-12-34(29)43(37(30)24-27)38-14-8-9-21-41-38;/h4-22H,1-3H3;/q-2;+2
InChIKeyAGRFRJPLAVOKTL-UHFFFAOYSA-N
XLogP9.97
TPSA44.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.11
LogP ≤ 59.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

CID 154610967
CID 154610967
CID 154610877
CID 154610877
CID 170672584
CID 170672584
CID 154611614
CID 154611614
CID 162234672
CID 162234672
CID 168811460
CID 168811460
CID 154610691
CID 154610691
2-methyl-11-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]-12H-[1,2,4]triazolo[1,5-f]phenanthridin-12-ide;platinum(2+)
CID 153411698
5-tert-butyl-11-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 154610586
8-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-1,6,8,10-tetrazatetracyclo[7.7.0.02,7.011,16]hexadeca-2(7),3,5,9,11,13,15-heptaene;platinum(2+)
CID 169289161
CID 154611454
CID 154611454
7,8-ditert-butyl-11-[(9-pyridin-2-yl-1H-carbazol-1-id-2-yl)oxy]-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 154611664

Frequently Asked Questions

What is the IUPAC name of CID 154611166?
The IUPAC name of CID 154611166 (CID 154611166) is not available.
What is the SMILES notation for CID 154611166?
The canonical SMILES for CID 154611166 is CC(C)(C)c1ccc2c(c1)c1ccc(Oc3[c-]c4c(cc3)c3ccccc3n4-c3ccccn3)[c-]c1c1nc3ccccc3n21.[Pd+2].
What is the InChIKey of CID 154611166?
The InChIKey is AGRFRJPLAVOKTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N4O.Pd/c1-40(2,3)25-15-20-35-31(22-25)28-18-16-26(23-32(28)39-42-33-11-5-7-13-36(33)44(35)39)45-27-17-19-30-29-10-4-6-12-34(29)43(37(30)24-27)38-14-8-9-21-41-38;/h4-22H,1-3H3;/q-2;+2.
What are the key properties of CID 154611166?
CID 154611166 has a molecular weight of 687.11 g/mol, XLogP of 9.97, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 154611166 is sourced from PubChem (CID 154611166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).