CID 170930447

C46H32N4OPt-2 — CID 170930447

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[C-]=[N+]6c7ccccc7-c7cccc(c76)-c6ccccc65)ccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C46H32N4O.Pt/c1-46(2,3)30-24-25-47-44(26-30)50-42-21-9-6-14-34(42)37-23-22-33(28-43(37)50)51-32-13-10-12-31(27-32)48-29-49-41-20-8-5-16-36(41)39-18-11-17-38(45(39)49)35-15-4-7-19-40(35)48;/h4-26H,1-3H3;/q-2;
InChIKeyYRKCWLNURZVCPD-UHFFFAOYSA-N
MW851.87 g/mol
LogP11.41
Rot. Bonds4

About CID 170930447

CID 170930447 (PubChem CID 170930447) has the molecular formula C46H32N4OPt-2 and a molecular weight of 851.87 g/mol.

Molecular Properties

Compound NameCID 170930447
PubChem CID170930447
Molecular FormulaC46H32N4OPt-2
Molecular Weight851.87 g/mol
Exact Mass851.22
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[C-]=[N+]6c7ccccc7-c7cccc(c76)-c6ccccc65)ccc4)ccc3c3ccccc32)c1.[Pt]
InChIInChI=1S/C46H32N4O.Pt/c1-46(2,3)30-24-25-47-44(26-30)50-42-21-9-6-14-34(42)37-23-22-33(28-43(37)50)51-32-13-10-12-31(27-32)48-29-49-41-20-8-5-16-36(41)39-18-11-17-38(45(39)49)35-15-4-7-19-40(35)48;/h4-26H,1-3H3;/q-2;
InChIKeyYRKCWLNURZVCPD-UHFFFAOYSA-N
XLogP11.41
TPSA33.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.87
LogP ≤ 511.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 164734020
CID 164734020
2-[3-[3-[2,6-bis(5-tert-butylpyrimidin-2-yl)phenyl]-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 153490552
2-[3-[3-[2-tert-butyl-6-(2-tert-butylphenyl)phenyl]-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 169019292
6-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-11,11-dimethyl-5H-imidazo[1,2-c][1,3]benzodiazepin-4-ium-5-ide;platinum
CID 170930477
9-(4-tert-butyl-2-pyridinyl)-2-[3-(3-propan-2-yl-2H-benzimidazol-1-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum(2+)
CID 167401151
2-[3-[3-[2,6-bis(3-tert-butylphenyl)phenyl]-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 171426542
2-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-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 154594723
CID 164734067
CID 164734067
9-(4-tert-butyl-2-pyridinyl)-2-[3-(1-naphthalen-1-yl-2H-imidazo[4,5-b]pyridin-2-id-3-yl)benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 176782450
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
14-[3-(14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaen-14-yl)-5-tert-butyl-2-[1-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2H-imidazo[4,5-b]pyridin-2-id-3-yl]phenyl]-14-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),2,4,6,8,10,12,15,17-nonaene;platinum
CID 176782893
2-[3-[3-[2,6-bis(4-phenylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 177082962

Frequently Asked Questions

What is the IUPAC name of CID 170930447?
The IUPAC name of CID 170930447 (CID 170930447) is not available.
What is the SMILES notation for CID 170930447?
The canonical SMILES for CID 170930447 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[C-]=[N+]6c7ccccc7-c7cccc(c76)-c6ccccc65)ccc4)ccc3c3ccccc32)c1.[Pt].
What is the InChIKey of CID 170930447?
The InChIKey is YRKCWLNURZVCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N4O.Pt/c1-46(2,3)30-24-25-47-44(26-30)50-42-21-9-6-14-34(42)37-23-22-33(28-43(37)50)51-32-13-10-12-31(27-32)48-29-49-41-20-8-5-16-36(41)39-18-11-17-38(45(39)49)35-15-4-7-19-40(35)48;/h4-26H,1-3H3;/q-2;.
What are the key properties of CID 170930447?
CID 170930447 has a molecular weight of 851.87 g/mol, XLogP of 11.41, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170930447 is sourced from PubChem (CID 170930447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).