2-[2-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3-isocyano-4-phenylphenyl]-5,9-diphenylbenzimidazolo[1,2-a]benzimidazole

C84H63N7 — CID 155623194

IUPAC2-[2-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3-isocyano-4-phenylphenyl]-5,9-diphenylbenzimidazolo[1,2-a]benzimidazole
SMILES[C-]#[N+]c1c(-c2ccccc2)c(-c2ccc3c(c2)n2c4cc(-c5ccccc5)ccc4nc2n3-c2ccccc2)cc(-c2ccc3c(c2)n2c4cc(-c5ccccc5)ccc4nc2n3-c2ccccc2)c1C1c2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C84H63N7/c1-83(2,3)59-37-39-63-67(49-59)68-50-60(84(4,5)6)38-40-64(68)78(63)79-66(58-36-44-72-76(48-58)91-74-46-56(53-25-15-9-16-26-53)34-42-70(74)87-82(91)89(72)62-31-21-12-22-32-62)51-65(77(80(79)85-7)54-27-17-10-18-28-54)57-35-43-71-75(47-57)90-73-45-55(52-23-13-8-14-24-52)33-41-69(73)86-81(90)88(71)61-29-19-11-20-30-61/h8-51,78H,1-6H3
InChIKeyBHWUZQYEHPHXQC-UHFFFAOYSA-N
MW1170.48 g/mol
LogP21.82
Rot. Bonds8

About 2-[2-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3-isocyano-4-phenylphenyl]-5,9-diphenylbenzimidazolo[1,2-a]benzimidazole

2-[2-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3-isocyano-4-phenylphenyl]-5,9-diphenylbenzimidazolo[1,2-a]benzimidazole (PubChem CID 155623194) has the molecular formula C84H63N7 and a molecular weight of 1170.48 g/mol. Its IUPAC name is 2-[2-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3-isocyano-4-phenylphenyl]-5,9-diphenylbenzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name2-[2-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3-isocyano-4-phenylphenyl]-5,9-diphenylbenzimidazolo[1,2-a]benzimidazole
PubChem CID155623194
Molecular FormulaC84H63N7
Molecular Weight1170.48 g/mol
Exact Mass1169.51
IUPAC Name2-[2-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3-isocyano-4-phenylphenyl]-5,9-diphenylbenzimidazolo[1,2-a]benzimidazole
SMILES[C-]#[N+]c1c(-c2ccccc2)c(-c2ccc3c(c2)n2c4cc(-c5ccccc5)ccc4nc2n3-c2ccccc2)cc(-c2ccc3c(c2)n2c4cc(-c5ccccc5)ccc4nc2n3-c2ccccc2)c1C1c2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)ccc21
InChIInChI=1S/C84H63N7/c1-83(2,3)59-37-39-63-67(49-59)68-50-60(84(4,5)6)38-40-64(68)78(63)79-66(58-36-44-72-76(48-58)91-74-46-56(53-25-15-9-16-26-53)34-42-70(74)87-82(91)89(72)62-31-21-12-22-32-62)51-65(77(80(79)85-7)54-27-17-10-18-28-54)57-35-43-71-75(47-57)90-73-45-55(52-23-13-8-14-24-52)33-41-69(73)86-81(90)88(71)61-29-19-11-20-30-61/h8-51,78H,1-6H3
InChIKeyBHWUZQYEHPHXQC-UHFFFAOYSA-N
XLogP21.82
TPSA48.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms91
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001170.48
LogP ≤ 521.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-[2-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3-isocyano-4-phenylphenyl]-5,9-diphenylbenzimidazolo[1,2-a]benzimidazole with MolForge

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Related Compounds

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5,17-Dibenzyl-11,11-dioctyl-6,16-diphenyl-5,7,15,17-tetrazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(19),2,4(8),6,9,12,14(18),15-octaene
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Tris(2,2'-dimethyl-4'-(1-phenyl-1h-benzimidazol-2-yl)biphenyl-4-yl)amine
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CID 117660390
5,13-Diphenyl-4,14-bis[4-(1,2,2-triphenylethenyl)phenyl]-3,5,13,15-tetrazahexacyclo[9.9.2.02,6.07,22.012,16.017,21]docosa-1(21),2(6),3,7(22),8,10,12(16),14,17,19-decaene
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CID 68232743
9-[4-(2'-Carbazol-9-yl-9,9'-spirobi[fluorene]-2-yl)-6-(3,6-difluorocarbazol-9-yl)-1,3,5-triazin-2-yl]-3,6-difluorocarbazole
CID 88886987
9-[4-(3,6-Difluorocarbazol-9-yl)-6-[2'-(3,4-dihydrocarbazol-9-yl)-9,9'-spirobi[fluorene]-2-yl]-1,3,5-triazin-2-yl]-3,6-difluorocarbazole
CID 88891323

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3-isocyano-4-phenylphenyl]-5,9-diphenylbenzimidazolo[1,2-a]benzimidazole?
The IUPAC name of 2-[2-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3-isocyano-4-phenylphenyl]-5,9-diphenylbenzimidazolo[1,2-a]benzimidazole (CID 155623194) is 2-[2-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3-isocyano-4-phenylphenyl]-5,9-diphenylbenzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for 2-[2-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3-isocyano-4-phenylphenyl]-5,9-diphenylbenzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for 2-[2-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3-isocyano-4-phenylphenyl]-5,9-diphenylbenzimidazolo[1,2-a]benzimidazole is [C-]#[N+]c1c(-c2ccccc2)c(-c2ccc3c(c2)n2c4cc(-c5ccccc5)ccc4nc2n3-c2ccccc2)cc(-c2ccc3c(c2)n2c4cc(-c5ccccc5)ccc4nc2n3-c2ccccc2)c1C1c2ccc(C(C)(C)C)cc2-c2cc(C(C)(C)C)ccc21.
What is the InChIKey of 2-[2-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3-isocyano-4-phenylphenyl]-5,9-diphenylbenzimidazolo[1,2-a]benzimidazole?
The InChIKey is BHWUZQYEHPHXQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H63N7/c1-83(2,3)59-37-39-63-67(49-59)68-50-60(84(4,5)6)38-40-64(68)78(63)79-66(58-36-44-72-76(48-58)91-74-46-56(53-25-15-9-16-26-53)34-42-70(74)87-82(91)89(72)62-31-21-12-22-32-62)51-65(77(80(79)85-7)54-27-17-10-18-28-54)57-35-43-71-75(47-57)90-73-45-55(52-23-13-8-14-24-52)33-41-69(73)86-81(90)88(71)61-29-19-11-20-30-61/h8-51,78H,1-6H3.
What are the key properties of 2-[2-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3-isocyano-4-phenylphenyl]-5,9-diphenylbenzimidazolo[1,2-a]benzimidazole?
2-[2-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3-isocyano-4-phenylphenyl]-5,9-diphenylbenzimidazolo[1,2-a]benzimidazole has a molecular weight of 1170.48 g/mol, XLogP of 21.82, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3,6-ditert-butyl-9H-fluoren-9-yl)-5-(5,9-diphenylbenzimidazolo[1,2-a]benzimidazol-2-yl)-3-isocyano-4-phenylphenyl]-5,9-diphenylbenzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 155623194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).