CID 176843545

C65H45N4OPtS-3 — CID 176843545

IUPAC—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)ccc4)cc4c3c3c(cccc32)C42c3ccccc3Sc3ccccc32)c1.[Pt]
InChIInChI=1S/C65H45N4OS.Pt/c1-64(2,3)44-35-36-66-60(37-44)69-56-32-18-29-52-61(56)62-53(65(52)50-27-10-14-33-58(50)71-59-34-15-11-28-51(59)65)39-47(40-57(62)69)70-46-24-16-23-45(38-46)67-41-68(55-31-13-12-30-54(55)67)63-48(42-19-6-4-7-20-42)25-17-26-49(63)43-21-8-5-9-22-43;/h4-37,39,41H,1-3H3;/q-3;
InChIKeyFPGCPDWGVPJIHN-UHFFFAOYSA-N
MW1125.25 g/mol
LogP16.77
Rot. Bonds7

About CID 176843545

CID 176843545 (PubChem CID 176843545) has the molecular formula C65H45N4OPtS-3 and a molecular weight of 1125.25 g/mol.

Molecular Properties

Compound NameCID 176843545
PubChem CID176843545
Molecular FormulaC65H45N4OPtS-3
Molecular Weight1125.25 g/mol
Exact Mass1124.30
IUPAC Name—
SMILESCC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)ccc4)cc4c3c3c(cccc32)C42c3ccccc3Sc3ccccc32)c1.[Pt]
InChIInChI=1S/C65H45N4OS.Pt/c1-64(2,3)44-35-36-66-60(37-44)69-56-32-18-29-52-61(56)62-53(65(52)50-27-10-14-33-58(50)71-59-34-15-11-28-51(59)65)39-47(40-57(62)69)70-46-24-16-23-45(38-46)67-41-68(55-31-13-12-30-54(55)67)63-48(42-19-6-4-7-20-42)25-17-26-49(63)43-21-8-5-9-22-43;/h4-37,39,41H,1-3H3;/q-3;
InChIKeyFPGCPDWGVPJIHN-UHFFFAOYSA-N
XLogP16.77
TPSA33.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001125.25
LogP ≤ 516.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

CID 176843474
CID 176843474
CID 176843870
CID 176843870
2-[3-[3-[2,6-bis(4-phenylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 177082962
CID 176843944
CID 176843944
CID 176843916
CID 176843916
2-[3-[3-(2-tert-butyl-6-phenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-9-(4-tert-butyl-2-pyridinyl)-1H-carbazol-1-ide;platinum
CID 153490740
3-[3-[3-[2,6-bis(3-phenylphenyl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5-(4-tert-butyl-2-pyridinyl)-12,12-diphenyl-4H-indeno[1,2-c]carbazol-4-ide;platinum
CID 170677141
7-tert-butyl-9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-[2,6-diphenyl-4-(9-phenylfluoren-9-yl)phenyl]-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 172545853
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(2,6-diphenylphenyl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-5,6-bis(2-methylpropyl)-1H-carbazol-1-ide;platinum
CID 177128678
9-(4-tert-butyl-2-pyridinyl)-2-[3-[3-(9,9-dimethyl-3-phenylfluoren-4-yl)-2H-benzimidazol-2-id-1-yl]benzene-2-id-1-yl]oxy-1H-carbazol-1-ide;platinum
CID 169066090
CID 171576301
CID 171576301
CID 171576360
CID 171576360

Frequently Asked Questions

What is the IUPAC name of CID 176843545?
The IUPAC name of CID 176843545 (CID 176843545) is not available.
What is the SMILES notation for CID 176843545?
The canonical SMILES for CID 176843545 is CC(C)(C)c1ccnc(-n2c3[c-]c(Oc4[c-]c(N5[CH-]N(c6c(-c7ccccc7)cccc6-c6ccccc6)c6ccccc65)ccc4)cc4c3c3c(cccc32)C42c3ccccc3Sc3ccccc32)c1.[Pt].
What is the InChIKey of CID 176843545?
The InChIKey is FPGCPDWGVPJIHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C65H45N4OS.Pt/c1-64(2,3)44-35-36-66-60(37-44)69-56-32-18-29-52-61(56)62-53(65(52)50-27-10-14-33-58(50)71-59-34-15-11-28-51(59)65)39-47(40-57(62)69)70-46-24-16-23-45(38-46)67-41-68(55-31-13-12-30-54(55)67)63-48(42-19-6-4-7-20-42)25-17-26-49(63)43-21-8-5-9-22-43;/h4-37,39,41H,1-3H3;/q-3;.
What are the key properties of CID 176843545?
CID 176843545 has a molecular weight of 1125.25 g/mol, XLogP of 16.77, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 176843545 is sourced from PubChem (CID 176843545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).