CID 176844593

C62H40N6OPt-2 — CID 176844593

IUPAC—
SMILESCn1c2ccccc2c2c3c4ccc(Oc5[c-]c(-[n+]6[c-]n(-c7c(-c8ccccc8)cccc7-c7ccccc7)c7ccccc76)ccc5)[c-]c4n(-c4ccccn4)c3c3c4ccccc4n(C)c3c21.[Pt]
InChIInChI=1S/C62H40N6O.Pt/c1-64-50-29-11-9-25-47(50)57-56-49-35-34-44(38-54(49)68(55-33-15-16-36-63-55)60(56)58-48-26-10-12-30-51(48)65(2)62(58)61(57)64)69-43-24-17-23-42(37-43)66-39-67(53-32-14-13-31-52(53)66)59-45(40-19-5-3-6-20-40)27-18-28-46(59)41-21-7-4-8-22-41;/h3-36H,1-2H3;/q-2;
InChIKeyFFDKGDKRLNNLMV-UHFFFAOYSA-N
MW1080.12 g/mol
LogP14.21
Rot. Bonds7

About CID 176844593

CID 176844593 (PubChem CID 176844593) has the molecular formula C62H40N6OPt-2 and a molecular weight of 1080.12 g/mol.

Molecular Properties

Compound NameCID 176844593
PubChem CID176844593
Molecular FormulaC62H40N6OPt-2
Molecular Weight1080.12 g/mol
Exact Mass1079.29
IUPAC Name—
SMILESCn1c2ccccc2c2c3c4ccc(Oc5[c-]c(-[n+]6[c-]n(-c7c(-c8ccccc8)cccc7-c7ccccc7)c7ccccc76)ccc5)[c-]c4n(-c4ccccn4)c3c3c4ccccc4n(C)c3c21.[Pt]
InChIInChI=1S/C62H40N6O.Pt/c1-64-50-29-11-9-25-47(50)57-56-49-35-34-44(38-54(49)68(55-33-15-16-36-63-55)60(56)58-48-26-10-12-30-51(48)65(2)62(58)61(57)64)69-43-24-17-23-42(37-43)66-39-67(53-32-14-13-31-52(53)66)59-45(40-19-5-3-6-20-40)27-18-28-46(59)41-21-7-4-8-22-41;/h3-36H,1-2H3;/q-2;
InChIKeyFFDKGDKRLNNLMV-UHFFFAOYSA-N
XLogP14.21
TPSA45.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001080.12
LogP ≤ 514.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 176844634
CID 176844634
CID 176844829
CID 176844829
CID 176844855
CID 176844855
CID 176844597
CID 176844597
6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18-methyl-21-phenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
CID 176844804
CID 176844906
CID 176844906
CID 176844620
CID 176844620
CID 176844702
CID 176844702
6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18,21-diphenyl-9-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3(8),4,6,10,12,14,16,19,22,24,26-dodecaene
CID 176844699
CID 176844642
CID 176844642
9-(4-tert-butyl-2-pyridinyl)-6-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-18,27-dimethyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3(8),4,6,10,12,14,16,19,21,23,25-dodecaene
CID 176844723
21-(4-tert-butyl-2-pyridinyl)-24-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-1-ium-2-id-1-yl]phenoxy]-9,18-dimethyl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 176844909

Frequently Asked Questions

What is the IUPAC name of CID 176844593?
The IUPAC name of CID 176844593 (CID 176844593) is not available.
What is the SMILES notation for CID 176844593?
The canonical SMILES for CID 176844593 is Cn1c2ccccc2c2c3c4ccc(Oc5[c-]c(-[n+]6[c-]n(-c7c(-c8ccccc8)cccc7-c7ccccc7)c7ccccc76)ccc5)[c-]c4n(-c4ccccn4)c3c3c4ccccc4n(C)c3c21.[Pt].
What is the InChIKey of CID 176844593?
The InChIKey is FFDKGDKRLNNLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N6O.Pt/c1-64-50-29-11-9-25-47(50)57-56-49-35-34-44(38-54(49)68(55-33-15-16-36-63-55)60(56)58-48-26-10-12-30-51(48)65(2)62(58)61(57)64)69-43-24-17-23-42(37-43)66-39-67(53-32-14-13-31-52(53)66)59-45(40-19-5-3-6-20-40)27-18-28-46(59)41-21-7-4-8-22-41;/h3-36H,1-2H3;/q-2;.
What are the key properties of CID 176844593?
CID 176844593 has a molecular weight of 1080.12 g/mol, XLogP of 14.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176844593 is sourced from PubChem (CID 176844593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).