CID 162487202

C42H30N4OPd — CID 162487202

IUPAC—
SMILESCC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccc5c(c6ccccc6n5-c5ccccc5)c3n3ccnc43)ccc2)c1.[Pd+2]
InChIInChI=1S/C42H30N4O.Pd/c1-42(2,3)28-20-21-43-36(25-28)27-10-9-13-30(24-27)47-31-16-17-32-33-18-19-38-39(40(33)45-23-22-44-41(45)35(32)26-31)34-14-7-8-15-37(34)46(38)29-11-5-4-6-12-29;/h4-23,25H,1-3H3;/q-2;+2
InChIKeyZGGOXVFVBIKPQD-UHFFFAOYSA-N
MW713.15 g/mol
LogP10.49
Rot. Bonds4

About CID 162487202

CID 162487202 (PubChem CID 162487202) has the molecular formula C42H30N4OPd and a molecular weight of 713.15 g/mol.

Molecular Properties

Compound NameCID 162487202
PubChem CID162487202
Molecular FormulaC42H30N4OPd
Molecular Weight713.15 g/mol
Exact Mass712.15
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccc5c(c6ccccc6n5-c5ccccc5)c3n3ccnc43)ccc2)c1.[Pd+2]
InChIInChI=1S/C42H30N4O.Pd/c1-42(2,3)28-20-21-43-36(25-28)27-10-9-13-30(24-27)47-31-16-17-32-33-18-19-38-39(40(33)45-23-22-44-41(45)35(32)26-31)34-14-7-8-15-37(34)46(38)29-11-5-4-6-12-29;/h4-23,25H,1-3H3;/q-2;+2
InChIKeyZGGOXVFVBIKPQD-UHFFFAOYSA-N
XLogP10.49
TPSA44.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.15
LogP ≤ 510.49
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

6-tert-butyl-11-(12H-imidazo[1,2-f]phenanthridin-12-id-11-yloxy)-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 154611149
5-tert-butyl-11-[(5-tert-butyl-12H-imidazo[1,2-f]phenanthridin-12-id-11-yl)oxy]-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 154610272
9-[2-[2-[3-(4-tert-butyl-2-pyridinyl)benzene-2-id-1-yl]oxy-1H-carbazol-1-id-9-yl]-4-pyridinyl]-1,8-bis(2-deuteriopropan-2-yl)carbazole;platinum(2+)
CID 171769390
9-phenyl-17-[(9-phenyl-9,21,24-triazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3,5,7,11,14(19),15,17,20,22-undecaen-17-yl)oxy]-9,21,24-triazahexacyclo[11.11.0.02,10.03,8.014,19.020,24]tetracosa-1(13),2(10),3,5,7,11,14(19),15,17,20,22-undecaene
CID 162487091
5-(4-tert-butyl-2-pyridinyl)-12-phenyl-3-[3-[3-(2,4,6-trimethylphenyl)pyrazol-1-yl]benzene-2-id-1-yl]oxy-4H-indolo[3,2-c]carbazol-4-ide;platinum(2+)
CID 176782923
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
9-(4-tert-butyl-2-pyridinyl)-2-[[9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-yl-1H-carbazol-1-id-2-yl]oxy]-6-(9-phenylcarbazol-4-yl)-1H-carbazol-1-ide;platinum(2+)
CID 162446625
CID 162487067
CID 162487067
9-(4-tert-butyl-2-pyridinyl)-2-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]-6-(9-phenylcarbazol-1-yl)-1H-carbazol-1-ide;platinum(2+)
CID 162446547
4,28-diphenyl-4,16,19,28-tetrazaoctacyclo[18.11.0.02,14.03,11.05,10.015,19.021,29.022,27]hentriaconta-1(20),2(14),3(11),5,7,9,12,15,17,21(29),22,24,26,30-tetradecaene
CID 158755931
9-(4-tert-butyl-2-pyridinyl)-2-[3-[1-phenyl-7-(2-phenylpropan-2-yl)benzimidazol-2-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)
CID 162449103
11-(12H-imidazo[1,2-f]phenanthridin-12-id-11-yloxy)-7-phenyl-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 154611497

Frequently Asked Questions

What is the IUPAC name of CID 162487202?
The IUPAC name of CID 162487202 (CID 162487202) is not available.
What is the SMILES notation for CID 162487202?
The canonical SMILES for CID 162487202 is CC(C)(C)c1ccnc(-c2[c-]c(Oc3[c-]c4c(cc3)c3ccc5c(c6ccccc6n5-c5ccccc5)c3n3ccnc43)ccc2)c1.[Pd+2].
What is the InChIKey of CID 162487202?
The InChIKey is ZGGOXVFVBIKPQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H30N4O.Pd/c1-42(2,3)28-20-21-43-36(25-28)27-10-9-13-30(24-27)47-31-16-17-32-33-18-19-38-39(40(33)45-23-22-44-41(45)35(32)26-31)34-14-7-8-15-37(34)46(38)29-11-5-4-6-12-29;/h4-23,25H,1-3H3;/q-2;+2.
What are the key properties of CID 162487202?
CID 162487202 has a molecular weight of 713.15 g/mol, XLogP of 10.49, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 162487202 is sourced from PubChem (CID 162487202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).