CID 177070702

C63H38IrN7 — CID 177070702

IUPAC—
SMILES[2H]C([2H])([2H])c1ccnc2c3[c-]cc(-c4ccccc4-c4cc(-c5ccccc5-c5c[c-]c(-c6ccccn6)cc5)cc(-c5ccccc5-c5c[c-]c(-c6ccccn6)cc5)c4)cc3n3c4nccnc4nc3c12.[Ir+3]
InChIInChI=1S/C63H38N7.Ir/c1-40-30-33-66-60-55-29-28-45(39-58(55)70-62(59(40)60)69-61-63(70)68-35-34-67-61)51-14-4-7-17-54(51)48-37-46(52-15-5-2-12-49(52)41-20-24-43(25-21-41)56-18-8-10-31-64-56)36-47(38-48)53-16-6-3-13-50(53)42-22-26-44(27-23-42)57-19-9-11-32-65-57;/h2-24,26,28,30-39H,1H3;/q-3;+3/i1D3;
InChIKeyMRILZRGHXFCULB-NIIDSAIPSA-N
MW1088.28 g/mol
LogP14.81
Rot. Bonds9

About CID 177070702

CID 177070702 (PubChem CID 177070702) has the molecular formula C63H38IrN7 and a molecular weight of 1088.28 g/mol.

Molecular Properties

Compound NameCID 177070702
PubChem CID177070702
Molecular FormulaC63H38IrN7
Molecular Weight1088.28 g/mol
Exact Mass1088.30
IUPAC Name—
SMILES[2H]C([2H])([2H])c1ccnc2c3[c-]cc(-c4ccccc4-c4cc(-c5ccccc5-c5c[c-]c(-c6ccccn6)cc5)cc(-c5ccccc5-c5c[c-]c(-c6ccccn6)cc5)c4)cc3n3c4nccnc4nc3c12.[Ir+3]
InChIInChI=1S/C63H38N7.Ir/c1-40-30-33-66-60-55-29-28-45(39-58(55)70-62(59(40)60)69-61-63(70)68-35-34-67-61)51-14-4-7-17-54(51)48-37-46(52-15-5-2-12-49(52)41-20-24-43(25-21-41)56-18-8-10-31-64-56)36-47(38-48)53-16-6-3-13-50(53)42-22-26-44(27-23-42)57-19-9-11-32-65-57;/h2-24,26,28,30-39H,1H3;/q-3;+3/i1D3;
InChIKeyMRILZRGHXFCULB-NIIDSAIPSA-N
XLogP14.81
TPSA81.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001088.28
LogP ≤ 514.81
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

2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4H-benzo[f][1,7]phenanthrolin-4-ide;iridium(3+)
CID 153319864
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine;iridium(3+)
CID 153457894
2-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-pyridin-2-yl-4H-pyridin-4-ide;iridium(3+)
CID 153320031
8-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-4-phenyl-7-(4-phenylphenyl)-10H-benzo[h]quinolin-10-ide;iridium(3+)
CID 153458734
8-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-7-phenyl-4-(4-phenylphenyl)-10H-benzo[h]quinolin-10-ide;iridium(3+)
CID 153457950
CID 164805401
CID 164805401
8-deuterio-16-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylphenyl]phenyl]-5-[2-[8-(trideuteriomethyl)-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7,9,11,14,16-octaen-16-yl]phenyl]phenyl]phenyl]-2,5,11-triazatetracyclo[11.4.0.02,6.07,12]heptadeca-1(13),3,5,7(12),8,10,14,16-octaene
CID 164805396
2-[4-[2-[3,5-bis[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-methylpyridine;2-[4-[2-[3,5-bis[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-4-methylpyridine;tris(iridium(3+));2-[4-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]-5-[2-[4-[4-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4-(trideuteriomethyl)pyridine
CID 158219813
8-[2-[3-[2-(10H-benzo[h]quinolin-10-id-8-yl)phenyl]-5-[2-(5-pyridin-2-yl-4H-pyridin-4-id-2-yl)phenyl]phenyl]phenyl]-10H-benzo[h]quinolin-10-ide;8-[2-[3,5-bis[2-(5-pyridin-2-yl-4H-pyridin-4-id-2-yl)phenyl]phenyl]phenyl]-10H-benzo[h]quinolin-10-ide;tris(iridium(3+));8-[2-[3-[2-(10H-1,7-phenanthrolin-10-id-8-yl)phenyl]-5-[2-(5-pyridin-2-yl-4H-pyridin-4-id-2-yl)phenyl]phenyl]phenyl]-10H-1,7-phenanthrolin-10-ide
CID 157288366
iridium(3+);8-[2-[3-[2-(10H-1,7-phenanthrolin-10-id-8-yl)phenyl]-5-[2-(5-pyridin-2-yl-4H-pyridin-4-id-2-yl)phenyl]phenyl]phenyl]-10H-1,7-phenanthrolin-10-ide
CID 153319963
2-[4-[2-[3,5-bis[2-[4-[4-(trideuteriomethyl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;iridium(3+)
CID 153458702
iridium(3+);2-phenyl-6-[4-[2-[3-[2-[2-(4-phenylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]-5-[2-[4-(6-phenyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 153458434

Frequently Asked Questions

What is the IUPAC name of CID 177070702?
The IUPAC name of CID 177070702 (CID 177070702) is not available.
What is the SMILES notation for CID 177070702?
The canonical SMILES for CID 177070702 is [2H]C([2H])([2H])c1ccnc2c3[c-]cc(-c4ccccc4-c4cc(-c5ccccc5-c5c[c-]c(-c6ccccn6)cc5)cc(-c5ccccc5-c5c[c-]c(-c6ccccn6)cc5)c4)cc3n3c4nccnc4nc3c12.[Ir+3].
What is the InChIKey of CID 177070702?
The InChIKey is MRILZRGHXFCULB-NIIDSAIPSA-N. The full InChI is InChI=1S/C63H38N7.Ir/c1-40-30-33-66-60-55-29-28-45(39-58(55)70-62(59(40)60)69-61-63(70)68-35-34-67-61)51-14-4-7-17-54(51)48-37-46(52-15-5-2-12-49(52)41-20-24-43(25-21-41)56-18-8-10-31-64-56)36-47(38-48)53-16-6-3-13-50(53)42-22-26-44(27-23-42)57-19-9-11-32-65-57;/h2-24,26,28,30-39H,1H3;/q-3;+3/i1D3;.
What are the key properties of CID 177070702?
CID 177070702 has a molecular weight of 1088.28 g/mol, XLogP of 14.81, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for CID 177070702 is sourced from PubChem (CID 177070702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).