CID 164805325

C73H56IrN7 — CID 164805325

IUPAC—
SMILES[2H]C([2H])([2H])c1c(C([2H])([2H])C([2H])([2H])c2cc(-c3ccccc3-c3cnc(-c4[c-]cccc4)cc3-c3ccc(-c4ccccc4)cc3)cc(C([2H])([2H])C([2H])([2H])c3cnc4c5[c-]cccc5n5c(C)c(C)nc5c4c3C([2H])([2H])[2H])c2)cnc2c3[c-]cccc3n3c(C)c(C)nc3c12.[Ir+3]
InChIInChI=1S/C73H56N7.Ir/c1-44-56(41-75-70-61-25-15-17-27-66(61)79-48(5)46(3)77-72(79)68(44)70)31-29-50-37-51(30-32-57-42-76-71-62-26-16-18-28-67(62)80-49(6)47(4)78-73(80)69(71)45(57)2)39-58(38-50)59-23-13-14-24-60(59)64-43-74-65(55-21-11-8-12-22-55)40-63(64)54-35-33-53(34-36-54)52-19-9-7-10-20-52;/h7-21,23-24,27-28,33-43H,29-32H2,1-6H3;/q-3;+3/i1D3,2D3,29D2,30D2,31D2,32D2;
InChIKeySLXZPWNFKQAJKX-CMDLTZMPSA-N
MW1237.60 g/mol
LogP16.93
Rot. Bonds13

About CID 164805325

CID 164805325 (PubChem CID 164805325) has the molecular formula C73H56IrN7 and a molecular weight of 1237.60 g/mol.

Molecular Properties

Compound NameCID 164805325
PubChem CID164805325
Molecular FormulaC73H56IrN7
Molecular Weight1237.60 g/mol
Exact Mass1237.51
IUPAC Name—
SMILES[2H]C([2H])([2H])c1c(C([2H])([2H])C([2H])([2H])c2cc(-c3ccccc3-c3cnc(-c4[c-]cccc4)cc3-c3ccc(-c4ccccc4)cc3)cc(C([2H])([2H])C([2H])([2H])c3cnc4c5[c-]cccc5n5c(C)c(C)nc5c4c3C([2H])([2H])[2H])c2)cnc2c3[c-]cccc3n3c(C)c(C)nc3c12.[Ir+3]
InChIInChI=1S/C73H56N7.Ir/c1-44-56(41-75-70-61-25-15-17-27-66(61)79-48(5)46(3)77-72(79)68(44)70)31-29-50-37-51(30-32-57-42-76-71-62-26-16-18-28-67(62)80-49(6)47(4)78-73(80)69(71)45(57)2)39-58(38-50)59-23-13-14-24-60(59)64-43-74-65(55-21-11-8-12-22-55)40-63(64)54-35-33-53(34-36-54)52-19-9-7-10-20-52;/h7-21,23-24,27-28,33-43H,29-32H2,1-6H3;/q-3;+3/i1D3,2D3,29D2,30D2,31D2,32D2;
InChIKeySLXZPWNFKQAJKX-CMDLTZMPSA-N
XLogP16.93
TPSA73.27 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001237.60
LogP ≤ 516.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

CID 164805432
CID 164805432
CID 164805119
CID 164805119
iridium(3+);3-[2-[3-[2-(5-oxo-10H-chromeno[4,3-b]pyridin-10-id-3-yl)ethyl]-5-[2-[6-phenyl-4-[4-(4-phenylphenyl)phenyl]-3-pyridinyl]phenyl]phenyl]ethyl]-10H-chromeno[4,3-b]pyridin-10-id-5-one
CID 164717219
5-[2-[3,5-bis[2-(4-methyl-6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-(3-tert-butylbenzene-6-id-1-yl)-4-(4-phenylphenyl)pyridine;iridium(3+)
CID 164717263
2-(2,4-difluorobenzene-6-id-1-yl)-5-[2-[3-[2-[6-(2,4-difluorobenzene-6-id-1-yl)-4-(trideuteriomethyl)-3-pyridinyl]ethyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]ethyl]-4-(trideuteriomethyl)pyridine;iridium(3+)
CID 164776236
3,4-dimethyl-16-[1,1,2,2-tetradeuterio-2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[1,1,2,2-tetradeuterio-2-(8-deuterio-3,4-dimethyl-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaen-16-yl)ethyl]phenyl]ethyl]-8-(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaene
CID 164805384
5-[5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)ethyl]phenyl]phenyl]-2-phenyl-4-pyridinyl]-2-phenylpyrimidine;iridium(3+)
CID 165148568
CID 160512952
CID 160512952
CID 164805281
CID 164805281
iridium(3+);3-methyl-5-[1-[[3-[[1-[5-methyl-6-(3H-pyridin-3-id-2-yl)-3-pyridinyl]cyclopentyl]methyl]-5-[2-[6-phenyl-4-(4-phenylphenyl)-3-pyridinyl]phenyl]phenyl]methyl]cyclopentyl]-2-(3H-pyridin-3-id-2-yl)pyridine
CID 165148781
5-[2-[3,5-bis[2-(6-phenyl-3-pyridinyl)phenyl]phenyl]phenyl]-2-phenyl-4-[3-(4-phenylphenyl)phenyl]pyridine;iridium(3+)
CID 153458738
CID 164805127
CID 164805127

Frequently Asked Questions

What is the IUPAC name of CID 164805325?
The IUPAC name of CID 164805325 (CID 164805325) is not available.
What is the SMILES notation for CID 164805325?
The canonical SMILES for CID 164805325 is [2H]C([2H])([2H])c1c(C([2H])([2H])C([2H])([2H])c2cc(-c3ccccc3-c3cnc(-c4[c-]cccc4)cc3-c3ccc(-c4ccccc4)cc3)cc(C([2H])([2H])C([2H])([2H])c3cnc4c5[c-]cccc5n5c(C)c(C)nc5c4c3C([2H])([2H])[2H])c2)cnc2c3[c-]cccc3n3c(C)c(C)nc3c12.[Ir+3].
What is the InChIKey of CID 164805325?
The InChIKey is SLXZPWNFKQAJKX-CMDLTZMPSA-N. The full InChI is InChI=1S/C73H56N7.Ir/c1-44-56(41-75-70-61-25-15-17-27-66(61)79-48(5)46(3)77-72(79)68(44)70)31-29-50-37-51(30-32-57-42-76-71-62-26-16-18-28-67(62)80-49(6)47(4)78-73(80)69(71)45(57)2)39-58(38-50)59-23-13-14-24-60(59)64-43-74-65(55-21-11-8-12-22-55)40-63(64)54-35-33-53(34-36-54)52-19-9-7-10-20-52;/h7-21,23-24,27-28,33-43H,29-32H2,1-6H3;/q-3;+3/i1D3,2D3,29D2,30D2,31D2,32D2;.
What are the key properties of CID 164805325?
CID 164805325 has a molecular weight of 1237.60 g/mol, XLogP of 16.93, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 164805325 is sourced from PubChem (CID 164805325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).