CID 164805004

C41H38N4Pt — CID 164805004

IUPAC—
SMILESCC(C)(c1cccc(-c2[c-]cc3c(c2)C(C)(C)C(C)(C)C3(C)C)n1)c1ccc2c(n1)c1[c-]cccc1c1nc3ccccc3n21.[Pt+2]
InChIInChI=1S/C41H38N4.Pt/c1-38(2,34-19-13-17-30(42-34)25-20-21-28-29(24-25)40(5,6)41(7,8)39(28,3)4)35-23-22-33-36(44-35)26-14-9-10-15-27(26)37-43-31-16-11-12-18-32(31)45(33)37;/h9-13,15-19,21-24H,1-8H3;/q-2;+2
InChIKeyPYZMBKIXEXQXAP-UHFFFAOYSA-N
MW781.86 g/mol
LogP9.77
Rot. Bonds3

About CID 164805004

CID 164805004 (PubChem CID 164805004) has the molecular formula C41H38N4Pt and a molecular weight of 781.86 g/mol.

Molecular Properties

Compound NameCID 164805004
PubChem CID164805004
Molecular FormulaC41H38N4Pt
Molecular Weight781.86 g/mol
Exact Mass781.27
IUPAC Name—
SMILESCC(C)(c1cccc(-c2[c-]cc3c(c2)C(C)(C)C(C)(C)C3(C)C)n1)c1ccc2c(n1)c1[c-]cccc1c1nc3ccccc3n21.[Pt+2]
InChIInChI=1S/C41H38N4.Pt/c1-38(2,34-19-13-17-30(42-34)25-20-21-28-29(24-25)40(5,6)41(7,8)39(28,3)4)35-23-22-33-36(44-35)26-14-9-10-15-27(26)37-43-31-16-11-12-18-32(31)45(33)37;/h9-13,15-19,21-24H,1-8H3;/q-2;+2
InChIKeyPYZMBKIXEXQXAP-UHFFFAOYSA-N
XLogP9.77
TPSA43.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.86
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-tert-butyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium
CID 140604455
2-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)quinoline;4-hydroxypent-3-en-2-one;iridium
CID 157230026
CID 161026691
CID 161026691
1-[4-(benzimidazol-1-yl)-6-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-1,3,5-triazin-2-yl]benzotriazole;iridium
CID 140826709
CID 153277945
CID 153277945
9-[4-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-6-(2,3,4,5,6-pentadeuteriophenyl)-1,3,5-triazin-2-yl]carbazole;iridium
CID 140826632
iridium;6-(2-methylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide
CID 140604444
10-[2-[3-(4,4,7,7-tetramethyl-1-phenyl-5,6-dihydrobenzimidazol-2-yl)phenyl]propan-2-yl]-6,9,14,21-tetrazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(21),2(7),3,5,8(13),9,11,15,17,19-decaene
CID 164805519
CID 176752916
CID 176752916
2-[6-(1,1,2,2,3,3-hexamethyl-6H-inden-6-id-5-yl)-3-pyridinyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine;iridium
CID 140826744
6-tert-butyl-4-methyl-1H-benzimidazolo[1,2-c]quinazolin-1-ide;iridium
CID 140604497
CID 169309459
CID 169309459

Frequently Asked Questions

What is the IUPAC name of CID 164805004?
The IUPAC name of CID 164805004 (CID 164805004) is not available.
What is the SMILES notation for CID 164805004?
The canonical SMILES for CID 164805004 is CC(C)(c1cccc(-c2[c-]cc3c(c2)C(C)(C)C(C)(C)C3(C)C)n1)c1ccc2c(n1)c1[c-]cccc1c1nc3ccccc3n21.[Pt+2].
What is the InChIKey of CID 164805004?
The InChIKey is PYZMBKIXEXQXAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H38N4.Pt/c1-38(2,34-19-13-17-30(42-34)25-20-21-28-29(24-25)40(5,6)41(7,8)39(28,3)4)35-23-22-33-36(44-35)26-14-9-10-15-27(26)37-43-31-16-11-12-18-32(31)45(33)37;/h9-13,15-19,21-24H,1-8H3;/q-2;+2.
What are the key properties of CID 164805004?
CID 164805004 has a molecular weight of 781.86 g/mol, XLogP of 9.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164805004 is sourced from PubChem (CID 164805004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).