CID 176844702

C54H40N6OPt-2 — CID 176844702

IUPAC—
SMILESCn1[c-][n+](-c2[c-]c(Oc3[c-]c4c(cc3)c3c5c(c6ccccc6n5C)c5c(c6ccccc6n5-c5ccccc5)c3n4-c3cc(C(C)(C)C)ccn3)ccc2)c2ccccc21.[Pt]
InChIInChI=1S/C54H40N6O.Pt/c1-54(2,3)34-28-29-55-47(30-34)60-46-32-38(61-37-19-15-18-36(31-37)58-33-56(4)44-24-13-14-25-45(44)58)26-27-41(46)49-51-48(39-20-9-11-22-42(39)57(51)5)52-50(53(49)60)40-21-10-12-23-43(40)59(52)35-16-7-6-8-17-35;/h6-30H,1-5H3;/q-2;
InChIKeyALOLHVIBMVJIGO-UHFFFAOYSA-N
MW984.03 g/mol
LogP12.18
Rot. Bonds5

About CID 176844702

CID 176844702 (PubChem CID 176844702) has the molecular formula C54H40N6OPt-2 and a molecular weight of 984.03 g/mol.

Molecular Properties

Compound NameCID 176844702
PubChem CID176844702
Molecular FormulaC54H40N6OPt-2
Molecular Weight984.03 g/mol
Exact Mass983.29
IUPAC Name—
SMILESCn1[c-][n+](-c2[c-]c(Oc3[c-]c4c(cc3)c3c5c(c6ccccc6n5C)c5c(c6ccccc6n5-c5ccccc5)c3n4-c3cc(C(C)(C)C)ccn3)ccc2)c2ccccc21.[Pt]
InChIInChI=1S/C54H40N6O.Pt/c1-54(2,3)34-28-29-55-47(30-34)60-46-32-38(61-37-19-15-18-36(31-37)58-33-56(4)44-24-13-14-25-45(44)58)26-27-41(46)49-51-48(39-20-9-11-22-42(39)57(51)5)52-50(53(49)60)40-21-10-12-23-43(40)59(52)35-16-7-6-8-17-35;/h6-30H,1-5H3;/q-2;
InChIKeyALOLHVIBMVJIGO-UHFFFAOYSA-N
XLogP12.18
TPSA45.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500984.03
LogP ≤ 512.18
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 176844620
CID 176844620
CID 176844855
CID 176844855
CID 176844906
CID 176844906
CID 176844634
CID 176844634
9-(4-tert-butyl-2-pyridinyl)-18,27-dimethyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-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 176844717
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-dibromophenyl)-2H-benzimidazol-1-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 166564602
CID 176844829
CID 176844829
CID 176844593
CID 176844593
[1-[3-[3-[[9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-id-2-yl]oxy]benzene-2-id-1-yl]-2H-benzimidazol-1-ium-2-id-1-yl]-9-phenylcarbazol-2-yl]-trimethylsilane;platinum
CID 166497131
CID 176844597
CID 176844597
CID 176844642
CID 176844642
9-(4-tert-butyl-2-pyridinyl)-2-[3-isocyano-5-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)benzene-6-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 162465505

Frequently Asked Questions

What is the IUPAC name of CID 176844702?
The IUPAC name of CID 176844702 (CID 176844702) is not available.
What is the SMILES notation for CID 176844702?
The canonical SMILES for CID 176844702 is Cn1[c-][n+](-c2[c-]c(Oc3[c-]c4c(cc3)c3c5c(c6ccccc6n5C)c5c(c6ccccc6n5-c5ccccc5)c3n4-c3cc(C(C)(C)C)ccn3)ccc2)c2ccccc21.[Pt].
What is the InChIKey of CID 176844702?
The InChIKey is ALOLHVIBMVJIGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H40N6O.Pt/c1-54(2,3)34-28-29-55-47(30-34)60-46-32-38(61-37-19-15-18-36(31-37)58-33-56(4)44-24-13-14-25-45(44)58)26-27-41(46)49-51-48(39-20-9-11-22-42(39)57(51)5)52-50(53(49)60)40-21-10-12-23-43(40)59(52)35-16-7-6-8-17-35;/h6-30H,1-5H3;/q-2;.
What are the key properties of CID 176844702?
CID 176844702 has a molecular weight of 984.03 g/mol, XLogP of 12.18, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176844702 is sourced from PubChem (CID 176844702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).