CID 171048351

C70H64N4OPt-2 — CID 171048351

IUPAC—
SMILESCC(C)(C)c1cc(-c2cccc3c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cccc(c42)-c2ccccc2-c2ccc(C(C)(C)C)cc2-3)cc(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C70H64N4O.Pt/c1-67(2,3)45-30-32-55-53-22-13-14-23-54(53)58-27-19-29-62-66(58)73(65-52(25-18-26-59(65)60(55)39-45)44-36-47(69(7,8)9)38-48(37-44)70(10,11)12)43-72(62)49-20-17-21-50(41-49)75-51-31-33-57-56-24-15-16-28-61(56)74(63(57)42-51)64-40-46(34-35-71-64)68(4,5)6;/h13-40H,1-12H3;/q-2;
InChIKeyCMSRCLLNZJZMHD-UHFFFAOYSA-N
MW1172.39 g/mol
LogP17.76
Rot. Bonds5

About CID 171048351

CID 171048351 (PubChem CID 171048351) has the molecular formula C70H64N4OPt-2 and a molecular weight of 1172.39 g/mol.

Molecular Properties

Compound NameCID 171048351
PubChem CID171048351
Molecular FormulaC70H64N4OPt-2
Molecular Weight1172.39 g/mol
Exact Mass1171.47
IUPAC Name—
SMILESCC(C)(C)c1cc(-c2cccc3c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cccc(c42)-c2ccccc2-c2ccc(C(C)(C)C)cc2-3)cc(C(C)(C)C)c1.[Pt]
InChIInChI=1S/C70H64N4O.Pt/c1-67(2,3)45-30-32-55-53-22-13-14-23-54(53)58-27-19-29-62-66(58)73(65-52(25-18-26-59(65)60(55)39-45)44-36-47(69(7,8)9)38-48(37-44)70(10,11)12)43-72(62)49-20-17-21-50(41-49)75-51-31-33-57-56-24-15-16-28-61(56)74(63(57)42-51)64-40-46(34-35-71-64)68(4,5)6;/h13-40H,1-12H3;/q-2;
InChIKeyCMSRCLLNZJZMHD-UHFFFAOYSA-N
XLogP17.76
TPSA35.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001172.39
LogP ≤ 517.76
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 164734067
CID 164734067
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-[3-[2,6-bis[3,5-bis(3,5-ditert-butylphenyl)phenyl]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 154594799
CID 164734020
CID 164734020
2-[3-[3-[2,6-bis(3,5-ditert-butylphenyl)phenyl]-6-(4-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 171426947
CID 171047857
CID 171047857
CID 168782405
CID 168782405
CID 164734023
CID 164734023
CID 169019219
CID 169019219
CID 169019221
CID 169019221
CID 171046482
CID 171046482
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

Frequently Asked Questions

What is the IUPAC name of CID 171048351?
The IUPAC name of CID 171048351 (CID 171048351) is not available.
What is the SMILES notation for CID 171048351?
The canonical SMILES for CID 171048351 is CC(C)(C)c1cc(-c2cccc3c2-[n+]2[c-]n(-c4[c-]c(Oc5[c-]c6c(cc5)c5ccccc5n6-c5cc(C(C)(C)C)ccn5)ccc4)c4cccc(c42)-c2ccccc2-c2ccc(C(C)(C)C)cc2-3)cc(C(C)(C)C)c1.[Pt].
What is the InChIKey of CID 171048351?
The InChIKey is CMSRCLLNZJZMHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H64N4O.Pt/c1-67(2,3)45-30-32-55-53-22-13-14-23-54(53)58-27-19-29-62-66(58)73(65-52(25-18-26-59(65)60(55)39-45)44-36-47(69(7,8)9)38-48(37-44)70(10,11)12)43-72(62)49-20-17-21-50(41-49)75-51-31-33-57-56-24-15-16-28-61(56)74(63(57)42-51)64-40-46(34-35-71-64)68(4,5)6;/h13-40H,1-12H3;/q-2;.
What are the key properties of CID 171048351?
CID 171048351 has a molecular weight of 1172.39 g/mol, XLogP of 17.76, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 171048351 is sourced from PubChem (CID 171048351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).