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

C103H77IrN6O4- — CID 58695346

IUPACbis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxymethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILES[H]/[O+]=C(C)/C=C(/C)O.[Ir].[c-]1cc(COCc2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)ccc1-c1ccccn1.[c-]1cc(COCc2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)ccc1-c1ccccn1
InChIInChI=1S/2C49H34N3O.C5H8O2.Ir/c2*1-4-13-46-41(9-1)42-10-2-5-14-47(42)51(46)39-25-21-36(22-26-39)37-23-27-40(28-24-37)52-48-15-6-3-11-43(48)44-31-35(18-29-49(44)52)33-53-32-34-16-19-38(20-17-34)45-12-7-8-30-50-45;1-4(6)3-5(2)7;/h2*1-19,21-31H,32-33H2;3,6H,1-2H3;/q2*-1;;/p+1/b;;4-3-;
InChIKeyRPCDXLGNISXRLP-DVACKJPTSA-O
MW1655.00 g/mol
LogP25.26
Rot. Bonds17

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

bis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxymethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (PubChem CID 58695346) has the molecular formula C103H77IrN6O4- and a molecular weight of 1655.00 g/mol. Its IUPAC name is bis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxymethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium.

Molecular Properties

Compound Namebis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxymethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
PubChem CID58695346
Molecular FormulaC103H77IrN6O4-
Molecular Weight1655.00 g/mol
Exact Mass1654.56
IUPAC Namebis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxymethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
SMILES[H]/[O+]=C(C)/C=C(/C)O.[Ir].[c-]1cc(COCc2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)ccc1-c1ccccn1.[c-]1cc(COCc2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)ccc1-c1ccccn1
InChIInChI=1S/2C49H34N3O.C5H8O2.Ir/c2*1-4-13-46-41(9-1)42-10-2-5-14-47(42)51(46)39-25-21-36(22-26-39)37-23-27-40(28-24-37)52-48-15-6-3-11-43(48)44-31-35(18-29-49(44)52)33-53-32-34-16-19-38(20-17-34)45-12-7-8-30-50-45;1-4(6)3-5(2)7;/h2*1-19,21-31H,32-33H2;3,6H,1-2H3;/q2*-1;;/p+1/b;;4-3-;
InChIKeyRPCDXLGNISXRLP-DVACKJPTSA-O
XLogP25.26
TPSA105.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001655.00
LogP ≤ 525.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

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Related Compounds

3-[(9-Methoxycarbazol-3-yl)methoxymethyl]-9-[(9-methoxycarbazol-3-yl)methyl]carbazole
CID 122194969
10,12-Dimethyl-5',25-diphenyl-5,10'-bis(trifluoromethyl)spiro[9,13-dioxa-25-aza-7-azoniapentacyclo[15.11.0.02,7.018,26.019,24]octacosa-1(17),2(7),3,5,18(26),19,21,23,27-nonaene-14,13'-indolizino[1,2-c]carbazol-12-ium]
CID 123524701
iridium(3+);[4-(N-phenylanilino)phenyl]-[4-[5-[4-[(3-pyridin-2-ylbenzene-4-id-1-yl)oxymethyl]phenyl]hexan-3-yl]phenyl]methanol;bis(2-phenylpyridine)
CID 58556210
bis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[2-[3-[(4-pyridin-2-ylbenzene-5-id-1-yl)methyl]-2-bicyclo[2.2.2]octanyl]ethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium
CID 58695304
9-[4-(4-Carbazol-9-ylphenyl)phenyl]-3-[(4-pyridin-2-ylphenyl)methoxymethyl]carbazole
CID 58695309
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
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(9-[2-(4-methoxybenzene-6-id-1-yl)-4-pyridinyl]carbazole)
CID 59546732
[9-[4-(4-Carbazol-9-ylphenyl)phenyl]carbazol-3-yl]methyl 2-ethyl-2,4-dimethyl-8,10-dioxoundecanoate;iridium;bis(2-phenylpyridine)
CID 60014380
1-(10-Methyl-1,2,3,5,11,11a-hexahydroindolizino[7,6-b]indol-8-yl)-4-(6-methyl-3-pyridinyl)pyridin-2-one;1-(7-methyl-1,2,3,5,6,11c-hexahydroindolizino[7,8-b]indol-9-yl)-4-phenylmethoxypyridin-2-one
CID 124005341
2-[6-[6-[6-[5-(4,5-Dihydro-1,3-oxazol-2-yl)-2-pyridinyl]-9-phenylcarbazol-3-yl]-9-phenylcarbazol-3-yl]-3-pyridinyl]-4,5-dihydro-1,3-oxazole
CID 135250290
2-[6-[6-[6-[5-(5,5-dimethyl-4H-1,3-oxazol-2-yl)-2-pyridinyl]-9-phenylcarbazol-3-yl]-9-phenylcarbazol-3-yl]-3-pyridinyl]-5,5-dimethyl-4H-1,3-oxazole
CID 135250292
2-[6-[6-[6-[5-(4,4-dimethyl-5H-1,3-oxazol-2-yl)-2-pyridinyl]-9-phenylcarbazol-3-yl]-9-phenylcarbazol-3-yl]-3-pyridinyl]-4,4-dimethyl-5H-1,3-oxazole
CID 135250293

Frequently Asked Questions

What is the IUPAC name of bis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxymethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The IUPAC name of bis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxymethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium (CID 58695346) is bis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxymethyl]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-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxymethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The canonical SMILES for bis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxymethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is [H]/[O+]=C(C)/C=C(/C)O.[Ir].[c-]1cc(COCc2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)ccc1-c1ccccn1.[c-]1cc(COCc2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)ccc1-c1ccccn1.
What is the InChIKey of bis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxymethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
The InChIKey is RPCDXLGNISXRLP-DVACKJPTSA-O. The full InChI is InChI=1S/2C49H34N3O.C5H8O2.Ir/c2*1-4-13-46-41(9-1)42-10-2-5-14-47(42)51(46)39-25-21-36(22-26-39)37-23-27-40(28-24-37)52-48-15-6-3-11-43(48)44-31-35(18-29-49(44)52)33-53-32-34-16-19-38(20-17-34)45-12-7-8-30-50-45;1-4(6)3-5(2)7;/h2*1-19,21-31H,32-33H2;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-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxymethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium?
bis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxymethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium has a molecular weight of 1655.00 g/mol, XLogP of 25.26, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis(9-[4-(4-carbazol-9-ylphenyl)phenyl]-3-[(4-pyridin-2-ylbenzene-5-id-1-yl)methoxymethyl]carbazole);[(Z)-4-hydroxypent-3-en-2-ylidene]oxidanium;iridium is sourced from PubChem (CID 58695346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).