CID 171595889

C65H45N5OPt-2 — CID 171595889

IUPAC—
SMILES[2H]C([2H])([2H])c1ccc(-n2c(=[Pt])n(-c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3ccccc32)[c-]c1Oc1[c-]c2c(cc1)c1cc3c4cccc5c6ccccc6n(c3cc1n2-c1ccccn1)c54
InChIInChI=1S/C65H45N5O.Pt/c1-41-29-30-45(67-40-68(57-27-14-13-26-56(57)67)63-51(42-18-7-5-8-19-42)34-44(65(2,3)4)35-52(63)43-20-9-6-10-21-43)36-61(41)71-46-31-32-48-53-38-54-50-24-17-23-49-47-22-11-12-25-55(47)70(64(49)50)60(54)39-59(53)69(58(48)37-46)62-28-15-16-33-66-62;/h5-35,38-39H,1-4H3;/q-2;/i1D3;
InChIKeyNDXAWLDJKMCERK-NIIDSAIPSA-N
MW1110.21 g/mol
LogP16.47
Rot. Bonds8

About CID 171595889

CID 171595889 (PubChem CID 171595889) has the molecular formula C65H45N5OPt-2 and a molecular weight of 1110.21 g/mol.

Molecular Properties

Compound NameCID 171595889
PubChem CID171595889
Molecular FormulaC65H45N5OPt-2
Molecular Weight1110.21 g/mol
Exact Mass1109.35
IUPAC Name—
SMILES[2H]C([2H])([2H])c1ccc(-n2c(=[Pt])n(-c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3ccccc32)[c-]c1Oc1[c-]c2c(cc1)c1cc3c4cccc5c6ccccc6n(c3cc1n2-c1ccccn1)c54
InChIInChI=1S/C65H45N5O.Pt/c1-41-29-30-45(67-40-68(57-27-14-13-26-56(57)67)63-51(42-18-7-5-8-19-42)34-44(65(2,3)4)35-52(63)43-20-9-6-10-21-43)36-61(41)71-46-31-32-48-53-38-54-50-24-17-23-49-47-22-11-12-25-55(47)70(64(49)50)60(54)39-59(53)69(58(48)37-46)62-28-15-16-33-66-62;/h5-35,38-39H,1-4H3;/q-2;/i1D3;
InChIKeyNDXAWLDJKMCERK-NIIDSAIPSA-N
XLogP16.47
TPSA41.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001110.21
LogP ≤ 516.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 171595864
CID 171595864
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CID 171596111
CID 171596111
CID 171596018
CID 171596018
[1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[(11-pyridin-2-yl-11,15-diazaheptacyclo[13.10.1.02,14.04,12.05,10.016,21.022,26]hexacosa-1(25),2,4(12),5(10),6,8,13,16,18,20,22(26),23-dodecaen-8-yl)oxy]-4-(trideuteriomethyl)phenyl]benzimidazol-2-ylidene]platinum
CID 171595890
CID 171596106
CID 171596106
CID 171595917
CID 171595917
CID 171595982
CID 171595982
CID 171595915
CID 171595915
[1-(4-tert-butyl-2,6-diphenylphenyl)-3-[3-[[9-(4-tert-butyltelluropheno[2,3-b]pyridin-6-yl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]benzimidazol-2-ylidene]platinum
CID 167378691
[1-[3-tert-butyl-5-[[24-cyano-11-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-11,15-diazaheptacyclo[13.10.1.02,14.04,12.05,10.016,21.022,26]hexacosa-1(25),2(14),3,5(10),6,8,12,16,18,20,22(26),23-dodecaen-8-yl]oxy]phenyl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum
CID 171596074
[1-[3-[[9-[4-(dimethylamino)-5-pyrimidin-2-yl-2-pyridinyl]-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-3-(2,6-diphenylphenyl)benzimidazol-2-ylidene]platinum
CID 165167568

Frequently Asked Questions

What is the IUPAC name of CID 171595889?
The IUPAC name of CID 171595889 (CID 171595889) is not available.
What is the SMILES notation for CID 171595889?
The canonical SMILES for CID 171595889 is [2H]C([2H])([2H])c1ccc(-n2c(=[Pt])n(-c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3ccccc32)[c-]c1Oc1[c-]c2c(cc1)c1cc3c4cccc5c6ccccc6n(c3cc1n2-c1ccccn1)c54.
What is the InChIKey of CID 171595889?
The InChIKey is NDXAWLDJKMCERK-NIIDSAIPSA-N. The full InChI is InChI=1S/C65H45N5O.Pt/c1-41-29-30-45(67-40-68(57-27-14-13-26-56(57)67)63-51(42-18-7-5-8-19-42)34-44(65(2,3)4)35-52(63)43-20-9-6-10-21-43)36-61(41)71-46-31-32-48-53-38-54-50-24-17-23-49-47-22-11-12-25-55(47)70(64(49)50)60(54)39-59(53)69(58(48)37-46)62-28-15-16-33-66-62;/h5-35,38-39H,1-4H3;/q-2;/i1D3;.
What are the key properties of CID 171595889?
CID 171595889 has a molecular weight of 1110.21 g/mol, XLogP of 16.47, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171595889 is sourced from PubChem (CID 171595889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).