bis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

C103H77IrN6O2- — CID 58695367

IUPACbis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILES[H]/[O+]=C(C)/C=C(/C)O.[Ir].[c-]1cc(CCc2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)ccc1-c1ccccn1.[c-]1cc(CCc2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)ccc1-c1ccccn1
InChIInChI=1S/2C49H34N3.C5H8O2.Ir/c2*1-4-13-46-41(9-1)42-10-2-5-14-47(42)51(46)39-27-23-36(24-28-39)37-25-29-40(30-26-37)52-48-15-6-3-11-43(48)44-33-35(20-31-49(44)52)17-16-34-18-21-38(22-19-34)45-12-7-8-32-50-45;1-4(6)3-5(2)7;/h2*1-15,18-21,23-33H,16-17H2;3,6H,1-2H3;/q2*-1;;/p+1/b;;4-3-;
InChIKeyWMRRAZCURDIJQA-DVACKJPTSA-O
MW1623.01 g/mol
LogP25.40
Rot. Bonds15

About bis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium

bis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (PubChem CID 58695367) has the molecular formula C103H77IrN6O2- and a molecular weight of 1623.01 g/mol. Its IUPAC name is bis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

Molecular Properties

Compound Namebis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
PubChem CID58695367
Molecular FormulaC103H77IrN6O2-
Molecular Weight1623.01 g/mol
Exact Mass1622.57
IUPAC Namebis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILES[H]/[O+]=C(C)/C=C(/C)O.[Ir].[c-]1cc(CCc2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)ccc1-c1ccccn1.[c-]1cc(CCc2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)ccc1-c1ccccn1
InChIInChI=1S/2C49H34N3.C5H8O2.Ir/c2*1-4-13-46-41(9-1)42-10-2-5-14-47(42)51(46)39-27-23-36(24-28-39)37-25-29-40(30-26-37)52-48-15-6-3-11-43(48)44-33-35(20-31-49(44)52)17-16-34-18-21-38(22-19-34)45-12-7-8-32-50-45;1-4(6)3-5(2)7;/h2*1-15,18-21,23-33H,16-17H2;3,6H,1-2H3;/q2*-1;;/p+1/b;;4-3-;
InChIKeyWMRRAZCURDIJQA-DVACKJPTSA-O
XLogP25.40
TPSA87.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms112
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001623.01
LogP ≤ 525.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze bis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium with MolForge

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-2H-carbazol-2-ide)
CID 139253798
iridium;3-(5-methyl-2-pyridinyl)-9-phenyl-4H-carbazol-4-ide;pentane-2,4-diol;9-phenyl-3-[5-(trifluoromethyl)-2-pyridinyl]-4H-carbazol-4-ide
CID 58299274
9-(4-Fluorophenyl)-3-[9-(4-fluorophenyl)-6-[9-(4-fluorophenyl)-6-(5-methyl-3-pyridinyl)carbazol-3-yl]carbazol-3-yl]-6-(4-methyl-2-pyridinyl)carbazole
CID 88863161
3-(3,5-Dimethylphenyl)-9-[3-[2-[3-(3,5-dimethylphenyl)carbazol-9-yl]-3-[4-[3-(3,5-dimethylphenyl)carbazol-9-yl]pyridin-3-yl]-5-(trifluoromethyl)phenyl]pyridin-4-yl]carbazole
CID 139313529
9-[2,6-Bis[4-[3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]pyridin-3-yl]-4-(trifluoromethyl)phenyl]-3,6-bis[3,5-bis(trifluoromethyl)phenyl]carbazole
CID 139313535
3-[3,5-Bis(trifluoromethyl)phenyl]-9-[3-[2-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]-3-[4-[3-[3,5-bis(trifluoromethyl)phenyl]carbazol-9-yl]pyridin-3-yl]-5-(trifluoromethyl)phenyl]pyridin-4-yl]carbazole
CID 139313536
9-[2-[2-[3-[2-[2-Carbazol-9-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-4-id-1-yl]carbazole;iridium(3+)
CID 153319951
Iridium(3+);3-phenyl-9-[2-[2-[3-[2-[2-(3-phenylcarbazol-9-yl)-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-5-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-4-id-1-yl]carbazole
CID 153319955
12-Phenyl-5-[2-[4-(12-phenylindolo[3,2-c]carbazol-5-yl)pyridin-2-yl]-4-(trifluoromethyl)phenyl]indolo[3,2-c]carbazole
CID 156282749
7-Phenyl-5-[2-[4-(7-phenylindolo[2,3-b]carbazol-5-yl)pyridin-2-yl]-4-(trifluoromethyl)phenyl]indolo[2,3-b]carbazole
CID 156282751
2-[3,5-bis(trifluoromethyl)-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine;bis(2-[2-carbazol-9-yl-3,5-bis(trifluoromethyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine);bis(2-[2-carbazol-9-yl-5-(trifluoromethyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine);bis(2-(3,5-difluorobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine);3-[4-(dimethylamino)-2-pyridinyl]-5-isocyano-2-(2,4,6-trimethylphenyl)benzene-4-ide-1-carbonitrile;3-[4-(dimethylamino)-2-pyridinyl]-5-isocyano-4-(2,4,6-trimethylphenyl)benzene-2-ide-1-carbonitrile;bis(N,N-dimethyl-2-[5-(trifluoromethyl)-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridin-4-amine);4-hydroxypent-3-en-2-one;platinum;pentakis(platinum(2+))
CID 157288728
10H-benzo[h]quinolin-10-ide;3-[9,9-bis(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline;4-hydroxypent-3-en-2-ylideneoxidanium;tetrakis(iridium);bis(3-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]isoquinoline);2-[9-methyl-9-(trifluoromethyl)-3H-fluoren-3-id-2-yl]quinoline;3-phenylisoquinoline;2-phenylpyridine
CID 158135256

Frequently Asked Questions

What is the IUPAC name of bis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The IUPAC name of bis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (CID 58695367) is bis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.
What is the SMILES notation for bis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The canonical SMILES for bis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is [H]/[O+]=C(C)/C=C(/C)O.[Ir].[c-]1cc(CCc2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)ccc1-c1ccccn1.[c-]1cc(CCc2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)ccc1-c1ccccn1.
What is the InChIKey of bis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The InChIKey is WMRRAZCURDIJQA-DVACKJPTSA-O. The full InChI is InChI=1S/2C49H34N3.C5H8O2.Ir/c2*1-4-13-46-41(9-1)42-10-2-5-14-47(42)51(46)39-27-23-36(24-28-39)37-25-29-40(30-26-37)52-48-15-6-3-11-43(48)44-33-35(20-31-49(44)52)17-16-34-18-21-38(22-19-34)45-12-7-8-32-50-45;1-4(6)3-5(2)7;/h2*1-15,18-21,23-33H,16-17H2;3,6H,1-2H3;/q2*-1;;/p+1/b;;4-3-;.
What are the key properties of bis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
bis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium has a molecular weight of 1623.01 g/mol, XLogP of 25.40, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[2-(4-pyridin-2-ylbenzene-5-id-1-yl)ethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is sourced from PubChem (CID 58695367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).