iridium;9-[4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]-3,6-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)carbazole

C69H51IrN2- — CID 58793207

About iridium;9-[4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]-3,6-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)carbazole

iridium;9-[4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]-3,6-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)carbazole (PubChem CID 58793207) has the molecular formula C69H51IrN2- and a molecular weight of 1100.40 g/mol. Its IUPAC name is iridium;9-[4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]-3,6-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)carbazole.

Molecular Properties

• Compound Name: iridium;9-[4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]-3,6-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)carbazole
• PubChem CID: 58793207
• Molecular Formula: C69H51IrN2-
• Molecular Weight: 1100.40 g/mol
• Exact Mass: 1100.37
• IUPAC Name: iridium;9-[4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]-3,6-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)carbazole
• SMILES: [Ir].[c-]1ccc(-c2cccc(-c3ccc(-n4c5ccc(-c6ccc7c(c6)C6(CCCC6)c6ccccc6-7)cc5c5cc(-c6ccc7c(c6)C6(CCCC6)c6ccccc6-7)ccc54)cc3)c2)cc1-c1ccccn1
• InChI: InChI=1S/C69H51N2.Ir/c1-3-19-61-55(17-1)57-30-24-51(43-63(57)68(61)34-6-7-35-68)49-26-32-66-59(41-49)60-42-50(52-25-31-58-56-18-2-4-20-62(56)69(64(58)44-52)36-8-9-37-69)27-33-67(60)71(66)54-28-22-45(23-29-54)46-13-11-14-47(39-46)48-15-12-16-53(40-48)65-21-5-10-38-70-65;/h1-5,10-15,17-33,38-44H,6-9,34-37H2;/q-1
• InChIKey: WOVHKGDVEUMHJG-UHFFFAOYSA-N
• XLogP: 17.99
• TPSA: 17.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1100.40
LogP ≤ 5	17.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of iridium;9-[4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]-3,6-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)carbazole?

The IUPAC name of iridium;9-[4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]-3,6-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)carbazole (CID 58793207) is iridium;9-[4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]-3,6-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)carbazole.

What is the SMILES notation for iridium;9-[4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]-3,6-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)carbazole?

The canonical SMILES for iridium;9-[4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]-3,6-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)carbazole is [Ir].[c-]1ccc(-c2cccc(-c3ccc(-n4c5ccc(-c6ccc7c(c6)C6(CCCC6)c6ccccc6-7)cc5c5cc(-c6ccc7c(c6)C6(CCCC6)c6ccccc6-7)ccc54)cc3)c2)cc1-c1ccccn1.

What is the InChIKey of iridium;9-[4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]-3,6-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)carbazole?

The InChIKey is WOVHKGDVEUMHJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H51N2.Ir/c1-3-19-61-55(17-1)57-30-24-51(43-63(57)68(61)34-6-7-35-68)49-26-32-66-59(41-49)60-42-50(52-25-31-58-56-18-2-4-20-62(56)69(64(58)44-52)36-8-9-37-69)27-33-67(60)71(66)54-28-22-45(23-29-54)46-13-11-14-47(39-46)48-15-12-16-53(40-48)65-21-5-10-38-70-65;/h1-5,10-15,17-33,38-44H,6-9,34-37H2;/q-1;.

What are the key properties of iridium;9-[4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]-3,6-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)carbazole?

iridium;9-[4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]-3,6-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)carbazole has a molecular weight of 1100.40 g/mol, XLogP of 17.99, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for iridium;9-[4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]phenyl]-3,6-di(spiro[cyclopentane-1,9'-fluorene]-2'-yl)carbazole is sourced from PubChem (CID 58793207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).