CID 176843474

C67H67N4OPt-3 — CID 176843474

IUPAC—
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2cc(Oc3[c-]c(N4[CH-]N(c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccccc54)ccc3)[c-]c3c2c2c1cccc2n3-c1cc(C(C)(C)C)ccn1.[Pt]
InChIInChI=1S/C67H67N4O.Pt/c1-63(2,3)44-30-31-68-59(37-44)71-57-29-21-26-53-60(57)61-54(67(53,13)14)39-50(40-58(61)71)72-49-25-20-24-48(38-49)69-41-70(56-28-19-18-27-55(56)69)62-51(42-22-16-15-17-23-42)35-47(66(10,11)12)36-52(62)43-32-45(64(4,5)6)34-46(33-43)65(7,8)9;/h15-37,39,41H,1-14H3;/q-3;/i13D3,14D3;
InChIKeyXHGSFCKXPDBIOI-SJWAZBMRSA-N
MW1145.41 g/mol
LogP18.14
Rot. Bonds9

About CID 176843474

CID 176843474 (PubChem CID 176843474) has the molecular formula C67H67N4OPt-3 and a molecular weight of 1145.41 g/mol.

Molecular Properties

Compound NameCID 176843474
PubChem CID176843474
Molecular FormulaC67H67N4OPt-3
Molecular Weight1145.41 g/mol
Exact Mass1144.54
IUPAC Name—
SMILES[2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2cc(Oc3[c-]c(N4[CH-]N(c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccccc54)ccc3)[c-]c3c2c2c1cccc2n3-c1cc(C(C)(C)C)ccn1.[Pt]
InChIInChI=1S/C67H67N4O.Pt/c1-63(2,3)44-30-31-68-59(37-44)71-57-29-21-26-53-60(57)61-54(67(53,13)14)39-50(40-58(61)71)72-49-25-20-24-48(38-49)69-41-70(56-28-19-18-27-55(56)69)62-51(42-22-16-15-17-23-42)35-47(66(10,11)12)36-52(62)43-32-45(64(4,5)6)34-46(33-43)65(7,8)9;/h15-37,39,41H,1-14H3;/q-3;/i13D3,14D3;
InChIKeyXHGSFCKXPDBIOI-SJWAZBMRSA-N
XLogP18.14
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001145.41
LogP ≤ 518.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

CID 176843545
CID 176843545
CID 176843916
CID 176843916
CID 176843620
CID 176843620
CID 176843944
CID 176843944
CID 176844024
CID 176844024
CID 176843872
CID 176843872
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5,6-dipropyl-1H-carbazol-1-ide;platinum
CID 177128647
CID 176843870
CID 176843870
9-(4-tert-butyl-2-pyridinyl)-5,6-dipropyl-2-[3-[3-[3,4,5-trideuterio-2-(3,5-ditert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 177128607
2-[3-[3-(4-tert-butyl-2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-[9-(3,5-ditert-butylphenyl)fluoren-9-yl]-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 172545961
6-tert-butyl-2-[3-[3-[4-tert-butyl-2-(3,5-ditert-butylphenyl)-6-(2,3,4,5,6-pentadeuteriophenyl)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 170780487
CID 176843688
CID 176843688

Frequently Asked Questions

What is the IUPAC name of CID 176843474?
The IUPAC name of CID 176843474 (CID 176843474) is not available.
What is the SMILES notation for CID 176843474?
The canonical SMILES for CID 176843474 is [2H]C([2H])([2H])C1(C([2H])([2H])[2H])c2cc(Oc3[c-]c(N4[CH-]N(c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)c5ccccc54)ccc3)[c-]c3c2c2c1cccc2n3-c1cc(C(C)(C)C)ccn1.[Pt].
What is the InChIKey of CID 176843474?
The InChIKey is XHGSFCKXPDBIOI-SJWAZBMRSA-N. The full InChI is InChI=1S/C67H67N4O.Pt/c1-63(2,3)44-30-31-68-59(37-44)71-57-29-21-26-53-60(57)61-54(67(53,13)14)39-50(40-58(61)71)72-49-25-20-24-48(38-49)69-41-70(56-28-19-18-27-55(56)69)62-51(42-22-16-15-17-23-42)35-47(66(10,11)12)36-52(62)43-32-45(64(4,5)6)34-46(33-43)65(7,8)9;/h15-37,39,41H,1-14H3;/q-3;/i13D3,14D3;.
What are the key properties of CID 176843474?
CID 176843474 has a molecular weight of 1145.41 g/mol, XLogP of 18.14, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176843474 is sourced from PubChem (CID 176843474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).