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

C121H105IrN6O2- — CID 58695304

About 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

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 (PubChem CID 58695304) has the molecular formula C121H105IrN6O2- and a molecular weight of 1867.43 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 58695304
• Molecular Formula: C121H105IrN6O2-
• Molecular Weight: 1867.43 g/mol
• Exact Mass: 1866.79
• IUPAC Name: 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
• SMILES: [H]/[O+]=C(C)/C=C(/C)O.[Ir].[c-]1cc(CC2C3CCC(CC3)C2CCc2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)ccc1-c1ccccn1.[c-]1cc(CC2C3CCC(CC3)C2CCc2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)ccc1-c1ccccn1
• InChI: InChI=1S/2C58H48N3.C5H8O2.Ir/c2*1-4-13-55-49(9-1)50-10-2-5-14-56(50)60(55)46-30-26-41(27-31-46)42-28-32-47(33-29-42)61-57-15-6-3-11-51(57)53-38-40(19-35-58(53)61)18-34-48-43-22-24-44(25-23-43)52(48)37-39-16-20-45(21-17-39)54-12-7-8-36-59-54;1-4(6)3-5(2)7;/h2*1-17,19-20,26-33,35-36,38,43-44,48,52H,18,22-25,34,37H2;3,6H,1-2H3;/q2*-1;;/p+1/b;;4-3-
• InChIKey: BIJBCWQWRBYCNJ-DVACKJPTSA-O
• XLogP: 30.29
• TPSA: 87.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 19
• Heavy Atoms: 130
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1867.43
LogP ≤ 5	30.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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'}

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is [H]/[O+]=C(C)/C=C(/C)O.[Ir].[c-]1cc(CC2C3CCC(CC3)C2CCc2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)ccc1-c1ccccn1.[c-]1cc(CC2C3CCC(CC3)C2CCc2ccc3c(c2)c2ccccc2n3-c2ccc(-c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)ccc1-c1ccccn1.

What is the InChIKey of 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?

The InChIKey is BIJBCWQWRBYCNJ-DVACKJPTSA-O. The full InChI is InChI=1S/2C58H48N3.C5H8O2.Ir/c2*1-4-13-55-49(9-1)50-10-2-5-14-56(50)60(55)46-30-26-41(27-31-46)42-28-32-47(33-29-42)61-57-15-6-3-11-51(57)53-38-40(19-35-58(53)61)18-34-48-43-22-24-44(25-23-43)52(48)37-39-16-20-45(21-17-39)54-12-7-8-36-59-54;1-4(6)3-5(2)7;/h2*1-17,19-20,26-33,35-36,38,43-44,48,52H,18,22-25,34,37H2;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-[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?

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 has a molecular weight of 1867.43 g/mol, XLogP of 30.29, 19 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-[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 is sourced from PubChem (CID 58695304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).