CID 170654705

C62H57N5OPt-2 — CID 170654705

IUPAC—
SMILESCc1cccc(-c2ccccc2)c1-c1n[n+](-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)[c-]n1-c1[c-]c(Oc2[c-]c3c(c(-c4ccccc4)c2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)ccc1.[Pt]
InChIInChI=1S/C62H57N5O.Pt/c1-41-21-19-29-51(42-22-13-11-14-23-42)57(41)59-64-66(48-34-45(61(5,6)7)33-46(35-48)62(8,9)10)40-65(59)47-26-20-27-49(37-47)68-50-38-53(43-24-15-12-16-25-43)58-52-28-17-18-30-54(52)67(55(58)39-50)56-36-44(31-32-63-56)60(2,3)4;/h11-36,38H,1-10H3;/q-2;
InChIKeyGJTSEZHOLJEGRZ-UHFFFAOYSA-N
MW1083.25 g/mol
LogP15.03
Rot. Bonds8

About CID 170654705

CID 170654705 (PubChem CID 170654705) has the molecular formula C62H57N5OPt-2 and a molecular weight of 1083.25 g/mol.

Molecular Properties

Compound NameCID 170654705
PubChem CID170654705
Molecular FormulaC62H57N5OPt-2
Molecular Weight1083.25 g/mol
Exact Mass1082.42
IUPAC Name—
SMILESCc1cccc(-c2ccccc2)c1-c1n[n+](-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)[c-]n1-c1[c-]c(Oc2[c-]c3c(c(-c4ccccc4)c2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)ccc1.[Pt]
InChIInChI=1S/C62H57N5O.Pt/c1-41-21-19-29-51(42-22-13-11-14-23-42)57(41)59-64-66(48-34-45(61(5,6)7)33-46(35-48)62(8,9)10)40-65(59)47-26-20-27-49(37-47)68-50-38-53(43-24-15-12-16-25-43)58-52-28-17-18-30-54(52)67(55(58)39-50)56-36-44(31-32-63-56)60(2,3)4;/h11-36,38H,1-10H3;/q-2;
InChIKeyGJTSEZHOLJEGRZ-UHFFFAOYSA-N
XLogP15.03
TPSA48.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001083.25
LogP ≤ 515.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 170654678
CID 170654678
CID 170654850
CID 170654850
CID 170654916
CID 170654916
CID 170654733
CID 170654733
9-(4-tert-butyl-2-pyridinyl)-2-[[2-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]-3H-pyridin-3-id-4-yl]oxy]-4-phenyl-1H-carbazol-1-ide;platinum
CID 171765291
CID 170654558
CID 170654558
CID 164734067
CID 164734067
2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]-5-(2-phenylpropan-2-yl)-2H-imidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-4-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 162448948
9-(4-tert-butyl-2-pyridinyl)-2-[[5-[3-(3,5-ditert-butylphenyl)-4-phenyl-2H-benzimidazol-3-ium-2-id-1-yl]-4H-pyridin-4-id-3-yl]oxy]-1H-carbazol-1-ide;platinum
CID 171765554
CID 164734004
CID 164734004
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
2-[3-[5-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-3-(trideuteriomethyl)-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 154594784

Frequently Asked Questions

What is the IUPAC name of CID 170654705?
The IUPAC name of CID 170654705 (CID 170654705) is not available.
What is the SMILES notation for CID 170654705?
The canonical SMILES for CID 170654705 is Cc1cccc(-c2ccccc2)c1-c1n[n+](-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)[c-]n1-c1[c-]c(Oc2[c-]c3c(c(-c4ccccc4)c2)c2ccccc2n3-c2cc(C(C)(C)C)ccn2)ccc1.[Pt].
What is the InChIKey of CID 170654705?
The InChIKey is GJTSEZHOLJEGRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H57N5O.Pt/c1-41-21-19-29-51(42-22-13-11-14-23-42)57(41)59-64-66(48-34-45(61(5,6)7)33-46(35-48)62(8,9)10)40-65(59)47-26-20-27-49(37-47)68-50-38-53(43-24-15-12-16-25-43)58-52-28-17-18-30-54(52)67(55(58)39-50)56-36-44(31-32-63-56)60(2,3)4;/h11-36,38H,1-10H3;/q-2;.
What are the key properties of CID 170654705?
CID 170654705 has a molecular weight of 1083.25 g/mol, XLogP of 15.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 170654705 is sourced from PubChem (CID 170654705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).