CID 155610912

C46H48GeIrN4O-2 — CID 155610912

IUPAC—
SMILES[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C)C(C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]ncc3c2oc2nc(-c4ccccc4)ccc23)c1)C1CCCC1.[Ir]
InChIInChI=1S/C27H22N3O.C19H26GeN.Ir/c1-2-8-20(9-3-1)24-11-10-21-22-16-28-17-23(26(22)31-27(21)30-24)25-15-19(12-13-29-25)14-18-6-4-5-7-18;1-19(2,3)13-16-12-18(15-10-8-7-9-11-15)21-14-17(16)20(4,5)6;/h1-3,8-13,15-16,18H,4-7,14H2;7-10,12,14H,13H2,1-6H3;/q2*-1;/i14D2;13D2;
InChIKeyHVNGZZXSOOSNNR-RBIQBJQISA-N
MW941.77 g/mol
LogP11.32
Rot. Bonds7

About CID 155610912

CID 155610912 (PubChem CID 155610912) has the molecular formula C46H48GeIrN4O-2 and a molecular weight of 941.77 g/mol.

Molecular Properties

Compound NameCID 155610912
PubChem CID155610912
Molecular FormulaC46H48GeIrN4O-2
Molecular Weight941.77 g/mol
Exact Mass943.29
IUPAC Name—
SMILES[2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C)C(C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]ncc3c2oc2nc(-c4ccccc4)ccc23)c1)C1CCCC1.[Ir]
InChIInChI=1S/C27H22N3O.C19H26GeN.Ir/c1-2-8-20(9-3-1)24-11-10-21-22-16-28-17-23(26(22)31-27(21)30-24)25-15-19(12-13-29-25)14-18-6-4-5-7-18;1-19(2,3)13-16-12-18(15-10-8-7-9-11-15)21-14-17(16)20(4,5)6;/h1-3,8-13,15-16,18H,4-7,14H2;7-10,12,14H,13H2,1-6H3;/q2*-1;/i14D2;13D2;
InChIKeyHVNGZZXSOOSNNR-RBIQBJQISA-N
XLogP11.32
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500941.77
LogP ≤ 511.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 155611088
8-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-(1-deuteriocyclohexyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 155611154
4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166577438
5-tert-butyl-8-[4-(cyclopentylmethyl)-2-pyridinyl]-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 167332662
6-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 169039393
8-[4-[cyclopentyl(dideuterio)methyl]-5-(2-deuteriopropan-2-yl)-2-pyridinyl]-5-fluoro-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 155610724
8-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 162776962
CID 155610998
CID 155610998
(4-benzyl-6-phenyl-3-pyridinyl)-trimethylgermane;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 162709502
[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylgermane;4-(2,2-dimethylpropyl)-2-(1-methyl-7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 155612324
8-[4-[1,1,1,2,2,4,4,5,5,5-decadeuterio-3-(trideuteriomethyl)pentan-3-yl]-2-pyridinyl]-2-[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 155611270
8-[4-(cyclopentylmethyl)-2-pyridinyl]-5-methyl-2-(2,4,6-trimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]germane
CID 155610715

Frequently Asked Questions

What is the IUPAC name of CID 155610912?
The IUPAC name of CID 155610912 (CID 155610912) is not available.
What is the SMILES notation for CID 155610912?
The canonical SMILES for CID 155610912 is [2H]C([2H])(c1cc(-c2[c-]cccc2)ncc1[Ge](C)(C)C)C(C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]ncc3c2oc2nc(-c4ccccc4)ccc23)c1)C1CCCC1.[Ir].
What is the InChIKey of CID 155610912?
The InChIKey is HVNGZZXSOOSNNR-RBIQBJQISA-N. The full InChI is InChI=1S/C27H22N3O.C19H26GeN.Ir/c1-2-8-20(9-3-1)24-11-10-21-22-16-28-17-23(26(22)31-27(21)30-24)25-15-19(12-13-29-25)14-18-6-4-5-7-18;1-19(2,3)13-16-12-18(15-10-8-7-9-11-15)21-14-17(16)20(4,5)6;/h1-3,8-13,15-16,18H,4-7,14H2;7-10,12,14H,13H2,1-6H3;/q2*-1;/i14D2;13D2;.
What are the key properties of CID 155610912?
CID 155610912 has a molecular weight of 941.77 g/mol, XLogP of 11.32, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for CID 155610912 is sourced from PubChem (CID 155610912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).