CID 176844855

C45H30N6OPt-2 — CID 176844855

IUPAC—
SMILESCn1[c-][n+](-c2[c-]c(Oc3[c-]c4c(cc3)c3c5c(c6ccccc6n5C)c5c6ccccc6n(C)c5c3n4-c3ccccn3)ccc2)c2ccccc21.[Pt]
InChIInChI=1S/C45H30N6O.Pt/c1-47-27-50(37-20-9-8-19-36(37)47)28-13-12-14-29(25-28)52-30-22-23-33-38(26-30)51(39-21-10-11-24-46-39)45-42(33)43-40(31-15-4-6-17-34(31)48(43)2)41-32-16-5-7-18-35(32)49(3)44(41)45;/h4-24H,1-3H3;/q-2;
InChIKeyMHDZVTOQYWTJST-UHFFFAOYSA-N
MW865.85 g/mol
LogP9.43
Rot. Bonds4

About CID 176844855

CID 176844855 (PubChem CID 176844855) has the molecular formula C45H30N6OPt-2 and a molecular weight of 865.85 g/mol.

Molecular Properties

Compound NameCID 176844855
PubChem CID176844855
Molecular FormulaC45H30N6OPt-2
Molecular Weight865.85 g/mol
Exact Mass865.21
IUPAC Name—
SMILESCn1[c-][n+](-c2[c-]c(Oc3[c-]c4c(cc3)c3c5c(c6ccccc6n5C)c5c6ccccc6n(C)c5c3n4-c3ccccn3)ccc2)c2ccccc21.[Pt]
InChIInChI=1S/C45H30N6O.Pt/c1-47-27-50(37-20-9-8-19-36(37)47)28-13-12-14-29(25-28)52-30-22-23-33-38(26-30)51(39-21-10-11-24-46-39)45-42(33)43-40(31-15-4-6-17-34(31)48(43)2)41-32-16-5-7-18-35(32)49(3)44(41)45;/h4-24H,1-3H3;/q-2;
InChIKeyMHDZVTOQYWTJST-UHFFFAOYSA-N
XLogP9.43
TPSA45.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500865.85
LogP ≤ 59.43
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 176844593
CID 176844593
CID 176844634
CID 176844634
CID 176844620
CID 176844620
CID 176844702
CID 176844702
CID 176844906
CID 176844906
CID 176844597
CID 176844597
CID 176844829
CID 176844829
CID 176844642
CID 176844642
18-methyl-6-[3-(3-methyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-27-phenyl-9-pyridin-2-yl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1(20),2(10),3(8),4,6,11(19),12,14,16,21,23,25-dodecaene
CID 176844864
9,21-dimethyl-15-[3-(3-phenyl-2H-benzimidazol-1-ium-2-id-1-yl)phenoxy]-18-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12(17),13,15,19,22,24,26-dodecaene
CID 176844761
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

Frequently Asked Questions

What is the IUPAC name of CID 176844855?
The IUPAC name of CID 176844855 (CID 176844855) is not available.
What is the SMILES notation for CID 176844855?
The canonical SMILES for CID 176844855 is Cn1[c-][n+](-c2[c-]c(Oc3[c-]c4c(cc3)c3c5c(c6ccccc6n5C)c5c6ccccc6n(C)c5c3n4-c3ccccn3)ccc2)c2ccccc21.[Pt].
What is the InChIKey of CID 176844855?
The InChIKey is MHDZVTOQYWTJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N6O.Pt/c1-47-27-50(37-20-9-8-19-36(37)47)28-13-12-14-29(25-28)52-30-22-23-33-38(26-30)51(39-21-10-11-24-46-39)45-42(33)43-40(31-15-4-6-17-34(31)48(43)2)41-32-16-5-7-18-35(32)49(3)44(41)45;/h4-24H,1-3H3;/q-2;.
What are the key properties of CID 176844855?
CID 176844855 has a molecular weight of 865.85 g/mol, XLogP of 9.43, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176844855 is sourced from PubChem (CID 176844855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).