(Z)-1-[2-[3,5-bis[2-(12H-imidazo[1,2-f]phenanthridin-12-id-10-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium

C60H40IrN4O2-2 — CID 154588879

IUPAC(Z)-1-[2-[3,5-bis[2-(12H-imidazo[1,2-f]phenanthridin-12-id-10-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
SMILESC/C(O)=C\C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2c[c-]c3c(c2)c2ccccc2n2ccnc32)cc(-c2ccccc2-c2c[c-]c3c(c2)c2ccccc2n2ccnc32)c1.[Ir]
InChIInChI=1S/C60H40N4O2.Ir/c1-38(65)32-45(66)25-22-39-12-2-3-13-46(39)42-33-43(49-16-6-4-14-47(49)40-23-26-53-55(36-40)51-18-8-10-20-57(51)63-30-28-61-59(53)63)35-44(34-42)50-17-7-5-15-48(50)41-24-27-54-56(37-41)52-19-9-11-21-58(52)64-31-29-62-60(54)64;/h2-21,23-24,28-37,65H,22,25H2,1H3;/q-2;/b38-32+;
InChIKeyQGTWUNWRWOCGMX-VDLOZBHZSA-N
MW1041.22 g/mol
LogP14.49
Rot. Bonds9

About (Z)-1-[2-[3,5-bis[2-(12H-imidazo[1,2-f]phenanthridin-12-id-10-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium

(Z)-1-[2-[3,5-bis[2-(12H-imidazo[1,2-f]phenanthridin-12-id-10-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium (PubChem CID 154588879) has the molecular formula C60H40IrN4O2-2 and a molecular weight of 1041.22 g/mol. Its IUPAC name is (Z)-1-[2-[3,5-bis[2-(12H-imidazo[1,2-f]phenanthridin-12-id-10-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium.

Molecular Properties

Compound Name(Z)-1-[2-[3,5-bis[2-(12H-imidazo[1,2-f]phenanthridin-12-id-10-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
PubChem CID154588879
Molecular FormulaC60H40IrN4O2-2
Molecular Weight1041.22 g/mol
Exact Mass1041.28
IUPAC Name(Z)-1-[2-[3,5-bis[2-(12H-imidazo[1,2-f]phenanthridin-12-id-10-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
SMILESC/C(O)=C\C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2c[c-]c3c(c2)c2ccccc2n2ccnc32)cc(-c2ccccc2-c2c[c-]c3c(c2)c2ccccc2n2ccnc32)c1.[Ir]
InChIInChI=1S/C60H40N4O2.Ir/c1-38(65)32-45(66)25-22-39-12-2-3-13-46(39)42-33-43(49-16-6-4-14-47(49)40-23-26-53-55(36-40)51-18-8-10-20-57(51)63-30-28-61-59(53)63)35-44(34-42)50-17-7-5-15-48(50)41-24-27-54-56(37-41)52-19-9-11-21-58(52)64-31-29-62-60(54)64;/h2-21,23-24,28-37,65H,22,25H2,1H3;/q-2;/b38-32+;
InChIKeyQGTWUNWRWOCGMX-VDLOZBHZSA-N
XLogP14.49
TPSA71.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001041.22
LogP ≤ 514.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze (Z)-1-[2-[3,5-bis[2-(12H-imidazo[1,2-f]phenanthridin-12-id-10-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium with MolForge

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Related Compounds

(Z)-1-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
CID 154588816
1-[2-[3,5-bis[2-(4-phenanthridin-6-ylphenyl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one
CID 159092311
(Z)-5-hydroxy-1-[2-[3-[2-(4-isoquinolin-3-ylbenzene-5-id-1-yl)phenyl]-5-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]hex-4-en-3-one;iridium
CID 154588911
(Z)-1-[2-[3,5-bis[2-[4-(3-methyl-2H-benzimidazol-2-id-1-yl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium
CID 154588954
(Z)-5-hydroxy-1-[2-[3-[2-(6-phenyl-3-pyridinyl)phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]phenyl]phenyl]hex-4-en-3-one
CID 137456988
CID 58262168
CID 58262168
5-phenylimidazo[1,2-a]quinoline-4-carboxylic acid
CID 16755283
7-carbazol-9-yl-5-phenyl-9H-pyrido[3,2-b]indol-9-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59459719
iridium;7-phenyl-12H-imidazo[1,2-f]phenanthridin-12-ide;praseodymium
CID 59858700
11-(12H-imidazo[1,2-f]phenanthridin-12-id-11-yloxy)-7-phenyl-12H-imidazo[1,2-f]phenanthridin-12-ide;platinum(2+)
CID 154611497
(Z)-4-hydroxypent-3-en-2-one;iridium;5-methyl-9-(2,4,6-trimethylphenyl)-12H-imidazo[1,2-f]phenanthridin-12-ide
CID 59358822
pyrimido[1,2-a]indol-10-ol
CID 154409474

Frequently Asked Questions

What is the IUPAC name of (Z)-1-[2-[3,5-bis[2-(12H-imidazo[1,2-f]phenanthridin-12-id-10-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium?
The IUPAC name of (Z)-1-[2-[3,5-bis[2-(12H-imidazo[1,2-f]phenanthridin-12-id-10-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium (CID 154588879) is (Z)-1-[2-[3,5-bis[2-(12H-imidazo[1,2-f]phenanthridin-12-id-10-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium.
What is the SMILES notation for (Z)-1-[2-[3,5-bis[2-(12H-imidazo[1,2-f]phenanthridin-12-id-10-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium?
The canonical SMILES for (Z)-1-[2-[3,5-bis[2-(12H-imidazo[1,2-f]phenanthridin-12-id-10-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium is C/C(O)=C\C(=O)CCc1ccccc1-c1cc(-c2ccccc2-c2c[c-]c3c(c2)c2ccccc2n2ccnc32)cc(-c2ccccc2-c2c[c-]c3c(c2)c2ccccc2n2ccnc32)c1.[Ir].
What is the InChIKey of (Z)-1-[2-[3,5-bis[2-(12H-imidazo[1,2-f]phenanthridin-12-id-10-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium?
The InChIKey is QGTWUNWRWOCGMX-VDLOZBHZSA-N. The full InChI is InChI=1S/C60H40N4O2.Ir/c1-38(65)32-45(66)25-22-39-12-2-3-13-46(39)42-33-43(49-16-6-4-14-47(49)40-23-26-53-55(36-40)51-18-8-10-20-57(51)63-30-28-61-59(53)63)35-44(34-42)50-17-7-5-15-48(50)41-24-27-54-56(37-41)52-19-9-11-21-58(52)64-31-29-62-60(54)64;/h2-21,23-24,28-37,65H,22,25H2,1H3;/q-2;/b38-32+;.
What are the key properties of (Z)-1-[2-[3,5-bis[2-(12H-imidazo[1,2-f]phenanthridin-12-id-10-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium?
(Z)-1-[2-[3,5-bis[2-(12H-imidazo[1,2-f]phenanthridin-12-id-10-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium has a molecular weight of 1041.22 g/mol, XLogP of 14.49, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-[2-[3,5-bis[2-(12H-imidazo[1,2-f]phenanthridin-12-id-10-yl)phenyl]phenyl]phenyl]-5-hydroxyhex-4-en-3-one;iridium is sourced from PubChem (CID 154588879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).