CID 177109489

C38H30N6OPt-2 — CID 177109489

IUPAC—
SMILESC[n+]1[c-]n2c(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)cn(-c3ccccc3)c2n1.[Pt]
InChIInChI=1S/C38H30N6O.Pt/c1-38(2,3)27-19-20-39-36(22-27)44-33-16-9-8-15-31(33)32-18-17-30(23-34(32)44)45-29-14-10-11-26(21-29)35-24-42(28-12-6-5-7-13-28)37-40-41(4)25-43(35)37;/h5-20,22,24H,1-4H3;/q-2;
InChIKeyZTPGIOULUFYOQA-UHFFFAOYSA-N
MW781.78 g/mol
LogP7.60
Rot. Bonds5

About CID 177109489

CID 177109489 (PubChem CID 177109489) has the molecular formula C38H30N6OPt-2 and a molecular weight of 781.78 g/mol.

Molecular Properties

Compound NameCID 177109489
PubChem CID177109489
Molecular FormulaC38H30N6OPt-2
Molecular Weight781.78 g/mol
Exact Mass781.21
IUPAC Name—
SMILESC[n+]1[c-]n2c(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)cn(-c3ccccc3)c2n1.[Pt]
InChIInChI=1S/C38H30N6O.Pt/c1-38(2,3)27-19-20-39-36(22-27)44-33-16-9-8-15-31(33)32-18-17-30(23-34(32)44)45-29-14-10-11-26(21-29)35-24-42(28-12-6-5-7-13-28)37-40-41(4)25-43(35)37;/h5-20,22,24H,1-4H3;/q-2;
InChIKeyZTPGIOULUFYOQA-UHFFFAOYSA-N
XLogP7.60
TPSA53.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.78
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 177109482
CID 177109482
9-(4-tert-butyl-2-pyridinyl)-6-carbazol-9-yl-2-[3-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 162446548
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-3-yl)-1H-carbazol-1-ide;platinum(2+)
CID 162446598
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
[3-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2H-benzimidazol-1-ium-2-id-1-yl]-triphenylsilane;platinum
CID 171057272
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-dibromophenyl)-2H-benzimidazol-1-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 166564602
CID 164778969
CID 164778969
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
2-[3-tert-butyl-5-(3-methyl-2H-benzimidazol-3-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 176775980
9-(4-tert-butyl-2-pyridinyl)-2-[3-(4-phenyl-2H-pyrrol-2-id-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 168848314
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 155652326
2-[3-[3-(3-tert-butylphenyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 170517399

Frequently Asked Questions

What is the IUPAC name of CID 177109489?
The IUPAC name of CID 177109489 (CID 177109489) is not available.
What is the SMILES notation for CID 177109489?
The canonical SMILES for CID 177109489 is C[n+]1[c-]n2c(-c3[c-]c(Oc4[c-]c5c(cc4)c4ccccc4n5-c4cc(C(C)(C)C)ccn4)ccc3)cn(-c3ccccc3)c2n1.[Pt].
What is the InChIKey of CID 177109489?
The InChIKey is ZTPGIOULUFYOQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H30N6O.Pt/c1-38(2,3)27-19-20-39-36(22-27)44-33-16-9-8-15-31(33)32-18-17-30(23-34(32)44)45-29-14-10-11-26(21-29)35-24-42(28-12-6-5-7-13-28)37-40-41(4)25-43(35)37;/h5-20,22,24H,1-4H3;/q-2;.
What are the key properties of CID 177109489?
CID 177109489 has a molecular weight of 781.78 g/mol, XLogP of 7.60, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177109489 is sourced from PubChem (CID 177109489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).