1-[4-[19,29-bis[4-(2-phenylimidazol-1-yl)-3,5-di(propan-2-yl)phenyl]-9-tetracyclo[25.3.1.17,11.117,21]tritriaconta-1(31),7(33),8,10,17(32),18,20,27,29-nonaenyl]-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+)

C96H105IrN6 — CID 58059110

IUPAC1-[4-[19,29-bis[4-(2-phenylimidazol-1-yl)-3,5-di(propan-2-yl)phenyl]-9-tetracyclo[25.3.1.17,11.117,21]tritriaconta-1(31),7(33),8,10,17(32),18,20,27,29-nonaenyl]-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+)
SMILESCC(C)c1cc(-c2cc3cc(c2)CCCCCc2cc(cc(-c4cc(C(C)C)c(-n5ccnc5-c5[c-]cccc5)c(C(C)C)c4)c2)CCCCCc2cc(cc(-c4cc(C(C)C)c(-n5ccnc5-c5[c-]cccc5)c(C(C)C)c4)c2)CCCCC3)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir+3]
InChIInChI=1S/C96H105N6.Ir/c1-64(2)85-58-82(59-86(65(3)4)91(85)100-46-43-97-94(100)76-37-25-16-26-38-76)79-52-70-31-19-13-21-33-72-50-74(56-80(54-72)83-60-87(66(5)6)92(88(61-83)67(7)8)101-47-44-98-95(101)77-39-27-17-28-40-77)35-23-15-24-36-75-51-73(34-22-14-20-32-71(49-70)53-79)55-81(57-75)84-62-89(68(9)10)93(90(63-84)69(11)12)102-48-45-99-96(102)78-41-29-18-30-42-78;/h16-18,25-30,37,39,41,43-69H,13-15,19-24,31-36H2,1-12H3;/q-3;+3
InChIKeyYCJNEPLANYHEFB-UHFFFAOYSA-N
MW1535.15 g/mol
LogP25.56
Rot. Bonds15

About 1-[4-[19,29-bis[4-(2-phenylimidazol-1-yl)-3,5-di(propan-2-yl)phenyl]-9-tetracyclo[25.3.1.17,11.117,21]tritriaconta-1(31),7(33),8,10,17(32),18,20,27,29-nonaenyl]-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+)

1-[4-[19,29-bis[4-(2-phenylimidazol-1-yl)-3,5-di(propan-2-yl)phenyl]-9-tetracyclo[25.3.1.17,11.117,21]tritriaconta-1(31),7(33),8,10,17(32),18,20,27,29-nonaenyl]-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+) (PubChem CID 58059110) has the molecular formula C96H105IrN6 and a molecular weight of 1535.15 g/mol. Its IUPAC name is 1-[4-[19,29-bis[4-(2-phenylimidazol-1-yl)-3,5-di(propan-2-yl)phenyl]-9-tetracyclo[25.3.1.17,11.117,21]tritriaconta-1(31),7(33),8,10,17(32),18,20,27,29-nonaenyl]-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+).

Molecular Properties

Compound Name1-[4-[19,29-bis[4-(2-phenylimidazol-1-yl)-3,5-di(propan-2-yl)phenyl]-9-tetracyclo[25.3.1.17,11.117,21]tritriaconta-1(31),7(33),8,10,17(32),18,20,27,29-nonaenyl]-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+)
PubChem CID58059110
Molecular FormulaC96H105IrN6
Molecular Weight1535.15 g/mol
Exact Mass1534.80
IUPAC Name1-[4-[19,29-bis[4-(2-phenylimidazol-1-yl)-3,5-di(propan-2-yl)phenyl]-9-tetracyclo[25.3.1.17,11.117,21]tritriaconta-1(31),7(33),8,10,17(32),18,20,27,29-nonaenyl]-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+)
SMILESCC(C)c1cc(-c2cc3cc(c2)CCCCCc2cc(cc(-c4cc(C(C)C)c(-n5ccnc5-c5[c-]cccc5)c(C(C)C)c4)c2)CCCCCc2cc(cc(-c4cc(C(C)C)c(-n5ccnc5-c5[c-]cccc5)c(C(C)C)c4)c2)CCCCC3)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir+3]
InChIInChI=1S/C96H105N6.Ir/c1-64(2)85-58-82(59-86(65(3)4)91(85)100-46-43-97-94(100)76-37-25-16-26-38-76)79-52-70-31-19-13-21-33-72-50-74(56-80(54-72)83-60-87(66(5)6)92(88(61-83)67(7)8)101-47-44-98-95(101)77-39-27-17-28-40-77)35-23-15-24-36-75-51-73(34-22-14-20-32-71(49-70)53-79)55-81(57-75)84-62-89(68(9)10)93(90(63-84)69(11)12)102-48-45-99-96(102)78-41-29-18-30-42-78;/h16-18,25-30,37,39,41,43-69H,13-15,19-24,31-36H2,1-12H3;/q-3;+3
InChIKeyYCJNEPLANYHEFB-UHFFFAOYSA-N
XLogP25.56
TPSA53.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms103
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001535.15
LogP ≤ 525.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[4-[19,29-bis[4-(2-phenylimidazol-1-yl)-3,5-di(propan-2-yl)phenyl]-9-tetracyclo[25.3.1.17,11.117,21]tritriaconta-1(31),7(33),8,10,17(32),18,20,27,29-nonaenyl]-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[19,29-bis[4-(2-phenylimidazol-1-yl)-3,5-di(propan-2-yl)phenyl]-9-tetracyclo[25.3.1.17,11.117,21]tritriaconta-1(31),7(33),8,10,17(32),18,20,27,29-nonaenyl]-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+)?
The IUPAC name of 1-[4-[19,29-bis[4-(2-phenylimidazol-1-yl)-3,5-di(propan-2-yl)phenyl]-9-tetracyclo[25.3.1.17,11.117,21]tritriaconta-1(31),7(33),8,10,17(32),18,20,27,29-nonaenyl]-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+) (CID 58059110) is 1-[4-[19,29-bis[4-(2-phenylimidazol-1-yl)-3,5-di(propan-2-yl)phenyl]-9-tetracyclo[25.3.1.17,11.117,21]tritriaconta-1(31),7(33),8,10,17(32),18,20,27,29-nonaenyl]-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+).
What is the SMILES notation for 1-[4-[19,29-bis[4-(2-phenylimidazol-1-yl)-3,5-di(propan-2-yl)phenyl]-9-tetracyclo[25.3.1.17,11.117,21]tritriaconta-1(31),7(33),8,10,17(32),18,20,27,29-nonaenyl]-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+)?
The canonical SMILES for 1-[4-[19,29-bis[4-(2-phenylimidazol-1-yl)-3,5-di(propan-2-yl)phenyl]-9-tetracyclo[25.3.1.17,11.117,21]tritriaconta-1(31),7(33),8,10,17(32),18,20,27,29-nonaenyl]-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+) is CC(C)c1cc(-c2cc3cc(c2)CCCCCc2cc(cc(-c4cc(C(C)C)c(-n5ccnc5-c5[c-]cccc5)c(C(C)C)c4)c2)CCCCCc2cc(cc(-c4cc(C(C)C)c(-n5ccnc5-c5[c-]cccc5)c(C(C)C)c4)c2)CCCCC3)cc(C(C)C)c1-n1ccnc1-c1[c-]cccc1.[Ir+3].
What is the InChIKey of 1-[4-[19,29-bis[4-(2-phenylimidazol-1-yl)-3,5-di(propan-2-yl)phenyl]-9-tetracyclo[25.3.1.17,11.117,21]tritriaconta-1(31),7(33),8,10,17(32),18,20,27,29-nonaenyl]-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+)?
The InChIKey is YCJNEPLANYHEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H105N6.Ir/c1-64(2)85-58-82(59-86(65(3)4)91(85)100-46-43-97-94(100)76-37-25-16-26-38-76)79-52-70-31-19-13-21-33-72-50-74(56-80(54-72)83-60-87(66(5)6)92(88(61-83)67(7)8)101-47-44-98-95(101)77-39-27-17-28-40-77)35-23-15-24-36-75-51-73(34-22-14-20-32-71(49-70)53-79)55-81(57-75)84-62-89(68(9)10)93(90(63-84)69(11)12)102-48-45-99-96(102)78-41-29-18-30-42-78;/h16-18,25-30,37,39,41,43-69H,13-15,19-24,31-36H2,1-12H3;/q-3;+3.
What are the key properties of 1-[4-[19,29-bis[4-(2-phenylimidazol-1-yl)-3,5-di(propan-2-yl)phenyl]-9-tetracyclo[25.3.1.17,11.117,21]tritriaconta-1(31),7(33),8,10,17(32),18,20,27,29-nonaenyl]-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+)?
1-[4-[19,29-bis[4-(2-phenylimidazol-1-yl)-3,5-di(propan-2-yl)phenyl]-9-tetracyclo[25.3.1.17,11.117,21]tritriaconta-1(31),7(33),8,10,17(32),18,20,27,29-nonaenyl]-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+) has a molecular weight of 1535.15 g/mol, XLogP of 25.56, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[19,29-bis[4-(2-phenylimidazol-1-yl)-3,5-di(propan-2-yl)phenyl]-9-tetracyclo[25.3.1.17,11.117,21]tritriaconta-1(31),7(33),8,10,17(32),18,20,27,29-nonaenyl]-2,6-di(propan-2-yl)phenyl]-2-phenylimidazole;iridium(3+) is sourced from PubChem (CID 58059110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).