CID 164729055

C51H29BN4O4Pt-2 — CID 164729055

IUPAC—
SMILESCC1(C)c2ccc(Oc3[c-]c(-n4c5cc6c7c(c5c5cccnc54)Oc4cccc5c4B7c4c(cccc4O6)O5)ccc3)[c-]c2-n2[c-][n+](-c3ccccc3)c3cccc1c32.[Pt]
InChIInChI=1S/C51H29BN4O4.Pt/c1-51(2)34-23-22-32(26-37(34)55-28-54(29-11-4-3-5-12-29)36-17-7-16-35(51)48(36)55)57-31-14-6-13-30(25-31)56-38-27-43-47-49(44(38)33-15-10-24-53-50(33)56)60-42-21-9-19-40-46(42)52(47)45-39(58-40)18-8-20-41(45)59-43;/h3-24,27H,1-2H3;/q-2;
InChIKeyDZKBGJWSQMFHRD-UHFFFAOYSA-N
MW967.71 g/mol
LogP9.06
Rot. Bonds4

About CID 164729055

CID 164729055 (PubChem CID 164729055) has the molecular formula C51H29BN4O4Pt-2 and a molecular weight of 967.71 g/mol.

Molecular Properties

Compound NameCID 164729055
PubChem CID164729055
Molecular FormulaC51H29BN4O4Pt-2
Molecular Weight967.71 g/mol
Exact Mass967.19
IUPAC Name—
SMILESCC1(C)c2ccc(Oc3[c-]c(-n4c5cc6c7c(c5c5cccnc54)Oc4cccc5c4B7c4c(cccc4O6)O5)ccc3)[c-]c2-n2[c-][n+](-c3ccccc3)c3cccc1c32.[Pt]
InChIInChI=1S/C51H29BN4O4.Pt/c1-51(2)34-23-22-32(26-37(34)55-28-54(29-11-4-3-5-12-29)36-17-7-16-35(51)48(36)55)57-31-14-6-13-30(25-31)56-38-27-43-47-49(44(38)33-15-10-24-53-50(33)56)60-42-21-9-19-40-46(42)52(47)45-39(58-40)18-8-20-41(45)59-43;/h3-24,27H,1-2H3;/q-2;
InChIKeyDZKBGJWSQMFHRD-UHFFFAOYSA-N
XLogP9.06
TPSA63.55 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.71
LogP ≤ 59.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

CID 164729178
CID 164729178
21-phenyl-11-[3-[3-[3-(trideuteriomethyl)-2H-benzimidazol-3-ium-2-id-1-yl]benzene-2-id-1-yl]oxybenzene-2-id-1-yl]-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene;platinum
CID 164728981
CID 155616496
CID 155616496
CID 156623287
CID 156623287
11-[3-[3-[3-[2,6-bis(3,5-diphenylphenyl)phenyl]-2H-benzimidazol-3-ium-2-id-1-yl]phenoxy]phenyl]-21-phenyl-15,29-dioxa-9,11,21-triaza-1-boraoctacyclo[14.11.1.13,26.02,14.04,12.05,10.020,28.022,27]nonacosa-2(14),3,5(10),6,8,12,16,18,20(28),22(27),23,25-dodecaene
CID 164728984
CID 156622911
CID 156622911
CID 165374860
CID 165374860
CID 165374962
CID 165374962
CID 165375176
CID 165375176
CID 157143042
CID 157143042
CID 165375108
CID 165375108
CID 156622920
CID 156622920

Frequently Asked Questions

What is the IUPAC name of CID 164729055?
The IUPAC name of CID 164729055 (CID 164729055) is not available.
What is the SMILES notation for CID 164729055?
The canonical SMILES for CID 164729055 is CC1(C)c2ccc(Oc3[c-]c(-n4c5cc6c7c(c5c5cccnc54)Oc4cccc5c4B7c4c(cccc4O6)O5)ccc3)[c-]c2-n2[c-][n+](-c3ccccc3)c3cccc1c32.[Pt].
What is the InChIKey of CID 164729055?
The InChIKey is DZKBGJWSQMFHRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H29BN4O4.Pt/c1-51(2)34-23-22-32(26-37(34)55-28-54(29-11-4-3-5-12-29)36-17-7-16-35(51)48(36)55)57-31-14-6-13-30(25-31)56-38-27-43-47-49(44(38)33-15-10-24-53-50(33)56)60-42-21-9-19-40-46(42)52(47)45-39(58-40)18-8-20-41(45)59-43;/h3-24,27H,1-2H3;/q-2;.
What are the key properties of CID 164729055?
CID 164729055 has a molecular weight of 967.71 g/mol, XLogP of 9.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164729055 is sourced from PubChem (CID 164729055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).