CID 154610967

C40H28N4OPd — CID 154610967

IUPAC—
SMILESCC(C)(C)c1cccc2c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)[c-]c3c3nc4ccccc4n3c12.[Pd+2]
InChIInChI=1S/C40H28N4O.Pd/c1-40(2,3)32-13-10-12-30-27-20-18-25(23-31(27)39-42-33-14-5-7-16-35(33)44(39)38(30)32)45-26-19-21-29-28-11-4-6-15-34(28)43(36(29)24-26)37-17-8-9-22-41-37;/h4-22H,1-3H3;/q-2;+2
InChIKeyPJFDZEJYOKIINS-UHFFFAOYSA-N
MW687.11 g/mol
LogP9.97
Rot. Bonds3

About CID 154610967

CID 154610967 (PubChem CID 154610967) has the molecular formula C40H28N4OPd and a molecular weight of 687.11 g/mol.

Molecular Properties

Compound NameCID 154610967
PubChem CID154610967
Molecular FormulaC40H28N4OPd
Molecular Weight687.11 g/mol
Exact Mass686.13
IUPAC Name—
SMILESCC(C)(C)c1cccc2c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)[c-]c3c3nc4ccccc4n3c12.[Pd+2]
InChIInChI=1S/C40H28N4O.Pd/c1-40(2,3)32-13-10-12-30-27-20-18-25(23-31(27)39-42-33-14-5-7-16-35(33)44(39)38(30)32)45-26-19-21-29-28-11-4-6-15-34(28)43(36(29)24-26)37-17-8-9-22-41-37;/h4-22H,1-3H3;/q-2;+2
InChIKeyPJFDZEJYOKIINS-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 154611166
CID 154611166
CID 154610877
CID 154610877
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
CID 170672584
CID 170672584
12-tert-butyl-4-(9-pyridin-2-ylcarbazol-2-yl)oxy-14,21-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 154610968
CID 154610691
CID 154610691
CID 168811460
CID 168811460
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
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
CID 171436271
CID 171436271
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 162234672
CID 162234672

Frequently Asked Questions

What is the IUPAC name of CID 154610967?
The IUPAC name of CID 154610967 (CID 154610967) is not available.
What is the SMILES notation for CID 154610967?
The canonical SMILES for CID 154610967 is CC(C)(C)c1cccc2c3ccc(Oc4[c-]c5c(cc4)c4ccccc4n5-c4ccccn4)[c-]c3c3nc4ccccc4n3c12.[Pd+2].
What is the InChIKey of CID 154610967?
The InChIKey is PJFDZEJYOKIINS-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H28N4O.Pd/c1-40(2,3)32-13-10-12-30-27-20-18-25(23-31(27)39-42-33-14-5-7-16-35(33)44(39)38(30)32)45-26-19-21-29-28-11-4-6-15-34(28)43(36(29)24-26)37-17-8-9-22-41-37;/h4-22H,1-3H3;/q-2;+2.
What are the key properties of CID 154610967?
CID 154610967 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 154610967 is sourced from PubChem (CID 154610967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).