CID 177105401

C63H51N4OPt-3 — CID 177105401

IUPAC—
SMILES[2H]C([2H])([2H])c1ccc2c(c1)c1ccc(Oc3[c-]c(N4[CH-]n5c6c(C)cccc6c6cc(C)ccc6c6ccccc6c6cccc4c65)ccc3C([2H])([2H])[2H])[c-]c1n2-c1cc(C([2H])([2H])[2H])c(-c2ccc(C(C)(C)C)cc2)cn1.[Pt]
InChIInChI=1S/C63H51N4O.Pt/c1-38-19-28-49-47-14-9-10-15-48(47)51-17-12-18-57-62(51)66(61-41(4)13-11-16-52(61)53(49)31-38)37-65(57)45-26-21-40(3)59(34-45)68-46-27-29-50-54-32-39(2)20-30-56(54)67(58(50)35-46)60-33-42(5)55(36-64-60)43-22-24-44(25-23-43)63(6,7)8;/h9-33,36-37H,1-8H3;/q-3;/i2D3,3D3,5D3;
InChIKeyKGZMGOJAOMERSO-HEGRYCPTSA-N
MW1084.26 g/mol
LogP16.73
Rot. Bonds8

About CID 177105401

CID 177105401 (PubChem CID 177105401) has the molecular formula C63H51N4OPt-3 and a molecular weight of 1084.26 g/mol.

Molecular Properties

Compound NameCID 177105401
PubChem CID177105401
Molecular FormulaC63H51N4OPt-3
Molecular Weight1084.26 g/mol
Exact Mass1083.43
IUPAC Name—
SMILES[2H]C([2H])([2H])c1ccc2c(c1)c1ccc(Oc3[c-]c(N4[CH-]n5c6c(C)cccc6c6cc(C)ccc6c6ccccc6c6cccc4c65)ccc3C([2H])([2H])[2H])[c-]c1n2-c1cc(C([2H])([2H])[2H])c(-c2ccc(C(C)(C)C)cc2)cn1.[Pt]
InChIInChI=1S/C63H51N4O.Pt/c1-38-19-28-49-47-14-9-10-15-48(47)51-17-12-18-57-62(51)66(61-41(4)13-11-16-52(61)53(49)31-38)37-65(57)45-26-21-40(3)59(34-45)68-46-27-29-50-54-32-39(2)20-30-56(54)67(58(50)35-46)60-33-42(5)55(36-64-60)43-22-24-44(25-23-43)63(6,7)8;/h9-33,36-37H,1-8H3;/q-3;/i2D3,3D3,5D3;
InChIKeyKGZMGOJAOMERSO-HEGRYCPTSA-N
XLogP16.73
TPSA35.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001084.26
LogP ≤ 516.73
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 177105409
CID 177105409
CID 177105354
CID 177105354
CID 177105386
CID 177105386
2-[3-[6-[4-tert-butyl-2,6-bis(trideuteriomethyl)phenyl]-3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 164727287
6-tert-butyl-2-[3-[3-[2-(4-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-[4-methyl-5-(4-methylphenyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 168780215
2-[3-tert-butyl-5-[3-(2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-6-id-1-yl]oxy-6-(4-tert-butylphenyl)-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 168780221
2-[3-tert-butyl-5-[3-[2-(4-tert-butylphenyl)-6-(3-phenylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-6-id-1-yl]oxy-6-(4-tert-butylphenyl)-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 168780299
2-[5-[3-[2-(4-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-2-id-1-yl]-2,3,4-trideuteriobenzene-6-id-1-yl]oxy-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 168780515
6-(4-tert-butylphenyl)-2-[5-[3-[2-(4-tert-butylphenyl)-6-phenylphenyl]-2H-benzimidazol-2-id-1-yl]-2,3,4-trideuteriobenzene-6-id-1-yl]oxy-9-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-1H-carbazol-1-ide;platinum
CID 168780650
9-[5-(4-tert-butylphenyl)-4-(trideuteriomethyl)-2-pyridinyl]-2-[3-[3-[2-(2,4-ditert-butylphenyl)-6-(4-phenylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 177082710
9-[5-(4-tert-butylphenyl)-4-methyl-2-pyridinyl]-2-[3-[3-(3,5-ditert-butylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-6-phenyl-1H-carbazol-1-ide;platinum
CID 164726843
CID 171596106
CID 171596106

Frequently Asked Questions

What is the IUPAC name of CID 177105401?
The IUPAC name of CID 177105401 (CID 177105401) is not available.
What is the SMILES notation for CID 177105401?
The canonical SMILES for CID 177105401 is [2H]C([2H])([2H])c1ccc2c(c1)c1ccc(Oc3[c-]c(N4[CH-]n5c6c(C)cccc6c6cc(C)ccc6c6ccccc6c6cccc4c65)ccc3C([2H])([2H])[2H])[c-]c1n2-c1cc(C([2H])([2H])[2H])c(-c2ccc(C(C)(C)C)cc2)cn1.[Pt].
What is the InChIKey of CID 177105401?
The InChIKey is KGZMGOJAOMERSO-HEGRYCPTSA-N. The full InChI is InChI=1S/C63H51N4O.Pt/c1-38-19-28-49-47-14-9-10-15-48(47)51-17-12-18-57-62(51)66(61-41(4)13-11-16-52(61)53(49)31-38)37-65(57)45-26-21-40(3)59(34-45)68-46-27-29-50-54-32-39(2)20-30-56(54)67(58(50)35-46)60-33-42(5)55(36-64-60)43-22-24-44(25-23-43)63(6,7)8;/h9-33,36-37H,1-8H3;/q-3;/i2D3,3D3,5D3;.
What are the key properties of CID 177105401?
CID 177105401 has a molecular weight of 1084.26 g/mol, XLogP of 16.73, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177105401 is sourced from PubChem (CID 177105401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).