CID 176844906

C46H30N6OPt-2 — CID 176844906

IUPAC—
SMILESCn1[c-][n+](-c2[c-]c(Oc3[c-]c4c(cc3)c3c5c6ccccc6n(-c6ccccc6)c5c5c6ccccc6n(C)c5c3n4-c3ccccn3)ccc2)cc1.[Pt]
InChIInChI=1S/C46H30N6O.Pt/c1-48-25-26-50(29-48)31-15-12-16-32(27-31)53-33-22-23-36-39(28-33)52(40-21-10-11-24-47-40)46-42(36)41-35-18-7-9-20-38(35)51(30-13-4-3-5-14-30)44(41)43-34-17-6-8-19-37(34)49(2)45(43)46;/h3-26H,1-2H3;/q-2;
InChIKeyMDZDYORAXOUMFU-UHFFFAOYSA-N
MW877.87 g/mol
LogP9.73
Rot. Bonds5

About CID 176844906

CID 176844906 (PubChem CID 176844906) has the molecular formula C46H30N6OPt-2 and a molecular weight of 877.87 g/mol.

Molecular Properties

Compound NameCID 176844906
PubChem CID176844906
Molecular FormulaC46H30N6OPt-2
Molecular Weight877.87 g/mol
Exact Mass877.21
IUPAC Name—
SMILESCn1[c-][n+](-c2[c-]c(Oc3[c-]c4c(cc3)c3c5c6ccccc6n(-c6ccccc6)c5c5c6ccccc6n(C)c5c3n4-c3ccccn3)ccc2)cc1.[Pt]
InChIInChI=1S/C46H30N6O.Pt/c1-48-25-26-50(29-48)31-15-12-16-32(27-31)53-33-22-23-36-39(28-33)52(40-21-10-11-24-47-40)46-42(36)41-35-18-7-9-20-38(35)51(30-13-4-3-5-14-30)44(41)43-34-17-6-8-19-37(34)49(2)45(43)46;/h3-26H,1-2H3;/q-2;
InChIKeyMDZDYORAXOUMFU-UHFFFAOYSA-N
XLogP9.73
TPSA45.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500877.87
LogP ≤ 59.73
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 176844642
CID 176844642
CID 176844597
CID 176844597
CID 176844855
CID 176844855
CID 176844620
CID 176844620
CID 176844702
CID 176844702
CID 176844593
CID 176844593
CID 176844829
CID 176844829
CID 176844634
CID 176844634
6-[3-(3-methyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-18,27-diphenyl-9-pyridin-2-yl-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 176844842
9-methyl-18-phenyl-24-[3-(3-phenyl-2H-imidazol-1-ium-2-id-1-yl)phenoxy]-21-pyridin-2-yl-9,18,21-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.022,27]heptacosa-1,3,5,7,10,12,14,16,19,22(27),23,25-dodecaene
CID 176844631
2-[3-[3-(3,5-ditert-butylphenyl)-2H-imidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxy-9-pyridin-2-yl-1H-carbazol-1-ide;platinum
CID 168784515
15-[3-[3-(2,6-diphenylphenyl)-2H-imidazol-1-ium-2-id-1-yl]phenoxy]-9-methyl-21-phenyl-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 176844596

Frequently Asked Questions

What is the IUPAC name of CID 176844906?
The IUPAC name of CID 176844906 (CID 176844906) is not available.
What is the SMILES notation for CID 176844906?
The canonical SMILES for CID 176844906 is Cn1[c-][n+](-c2[c-]c(Oc3[c-]c4c(cc3)c3c5c6ccccc6n(-c6ccccc6)c5c5c6ccccc6n(C)c5c3n4-c3ccccn3)ccc2)cc1.[Pt].
What is the InChIKey of CID 176844906?
The InChIKey is MDZDYORAXOUMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H30N6O.Pt/c1-48-25-26-50(29-48)31-15-12-16-32(27-31)53-33-22-23-36-39(28-33)52(40-21-10-11-24-47-40)46-42(36)41-35-18-7-9-20-38(35)51(30-13-4-3-5-14-30)44(41)43-34-17-6-8-19-37(34)49(2)45(43)46;/h3-26H,1-2H3;/q-2;.
What are the key properties of CID 176844906?
CID 176844906 has a molecular weight of 877.87 g/mol, XLogP of 9.73, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176844906 is sourced from PubChem (CID 176844906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).