1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;iridium

C86H72IrN6-6 — CID 58059092

IUPAC1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;iridium
SMILESCc1cc(CCc2ccc(C(C)(c3ccc(CCc4ccc(N5[CH-]N(c6[c-]cccc6)c6ccccc65)c(C)c4)cc3)c3ccc(CCc4ccc(N5[CH-]N(c6[c-]cccc6)c6ccccc65)c(C)c4)cc3)cc2)ccc1N1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir]
InChIInChI=1S/C86H72N6.Ir/c1-62-56-68(44-53-77(62)90-59-87(74-20-8-5-9-21-74)80-26-14-17-29-83(80)90)35-32-65-38-47-71(48-39-65)86(4,72-49-40-66(41-50-72)33-36-69-45-54-78(63(2)57-69)91-60-88(75-22-10-6-11-23-75)81-27-15-18-30-84(81)91)73-51-42-67(43-52-73)34-37-70-46-55-79(64(3)58-70)92-61-89(76-24-12-7-13-25-76)82-28-16-19-31-85(82)92;/h5-20,22,24,26-31,38-61H,32-37H2,1-4H3;/q-6;
InChIKeyUJADHTJVRZUNHP-UHFFFAOYSA-N
MW1381.78 g/mol
LogP20.95
Rot. Bonds18

About 1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;iridium

1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;iridium (PubChem CID 58059092) has the molecular formula C86H72IrN6-6 and a molecular weight of 1381.78 g/mol. Its IUPAC name is 1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;iridium.

Molecular Properties

Compound Name1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;iridium
PubChem CID58059092
Molecular FormulaC86H72IrN6-6
Molecular Weight1381.78 g/mol
Exact Mass1381.55
IUPAC Name1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;iridium
SMILESCc1cc(CCc2ccc(C(C)(c3ccc(CCc4ccc(N5[CH-]N(c6[c-]cccc6)c6ccccc65)c(C)c4)cc3)c3ccc(CCc4ccc(N5[CH-]N(c6[c-]cccc6)c6ccccc65)c(C)c4)cc3)cc2)ccc1N1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir]
InChIInChI=1S/C86H72N6.Ir/c1-62-56-68(44-53-77(62)90-59-87(74-20-8-5-9-21-74)80-26-14-17-29-83(80)90)35-32-65-38-47-71(48-39-65)86(4,72-49-40-66(41-50-72)33-36-69-45-54-78(63(2)57-69)91-60-88(75-22-10-6-11-23-75)81-27-15-18-30-84(81)91)73-51-42-67(43-52-73)34-37-70-46-55-79(64(3)58-70)92-61-89(76-24-12-7-13-25-76)82-28-16-19-31-85(82)92;/h5-20,22,24,26-31,38-61H,32-37H2,1-4H3;/q-6;
InChIKeyUJADHTJVRZUNHP-UHFFFAOYSA-N
XLogP20.95
TPSA19.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms93
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001381.78
LogP ≤ 520.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;iridium?
The IUPAC name of 1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;iridium (CID 58059092) is 1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;iridium.
What is the SMILES notation for 1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;iridium?
The canonical SMILES for 1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;iridium is Cc1cc(CCc2ccc(C(C)(c3ccc(CCc4ccc(N5[CH-]N(c6[c-]cccc6)c6ccccc65)c(C)c4)cc3)c3ccc(CCc4ccc(N5[CH-]N(c6[c-]cccc6)c6ccccc65)c(C)c4)cc3)cc2)ccc1N1[CH-]N(c2[c-]cccc2)c2ccccc21.[Ir].
What is the InChIKey of 1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;iridium?
The InChIKey is UJADHTJVRZUNHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H72N6.Ir/c1-62-56-68(44-53-77(62)90-59-87(74-20-8-5-9-21-74)80-26-14-17-29-83(80)90)35-32-65-38-47-71(48-39-65)86(4,72-49-40-66(41-50-72)33-36-69-45-54-78(63(2)57-69)91-60-88(75-22-10-6-11-23-75)81-27-15-18-30-84(81)91)73-51-42-67(43-52-73)34-37-70-46-55-79(64(3)58-70)92-61-89(76-24-12-7-13-25-76)82-28-16-19-31-85(82)92;/h5-20,22,24,26-31,38-61H,32-37H2,1-4H3;/q-6;.
What are the key properties of 1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;iridium?
1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;iridium has a molecular weight of 1381.78 g/mol, XLogP of 20.95, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[4-[1,1-bis[4-[2-[3-methyl-4-(3-phenyl-2H-benzimidazol-2-id-1-yl)phenyl]ethyl]phenyl]ethyl]phenyl]ethyl]-2-methylphenyl]-3-phenyl-2H-benzimidazol-2-ide;iridium is sourced from PubChem (CID 58059092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).