2-[6-[7'-(4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]naphthalen-2-yl]-3-phenyl-4,5-dihydrobenzimidazole

C55H38N2 — CID 70666907

IUPAC2-[6-[7'-(4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]naphthalen-2-yl]-3-phenyl-4,5-dihydrobenzimidazole
SMILESCc1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4ccc5cc(-c6nc7c(n6-c6ccccc6)CCC=C7)ccc5c4)ccc2-3)cc1
InChIInChI=1S/C55H38N2/c1-35-19-21-36(22-20-35)40-27-29-46-47-30-28-41(34-51(47)55(50(46)33-40)48-15-7-5-13-44(48)45-14-6-8-16-49(45)55)38-23-24-39-32-42(26-25-37(39)31-38)54-56-52-17-9-10-18-53(52)57(54)43-11-3-2-4-12-43/h2-9,11-17,19-34H,10,18H2,1H3
InChIKeyQMDSIPSWJHTGFV-UHFFFAOYSA-N
MW726.92 g/mol
LogP13.64
Rot. Bonds4

About 2-[6-[7'-(4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]naphthalen-2-yl]-3-phenyl-4,5-dihydrobenzimidazole

2-[6-[7'-(4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]naphthalen-2-yl]-3-phenyl-4,5-dihydrobenzimidazole (PubChem CID 70666907) has the molecular formula C55H38N2 and a molecular weight of 726.92 g/mol. Its IUPAC name is 2-[6-[7'-(4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]naphthalen-2-yl]-3-phenyl-4,5-dihydrobenzimidazole.

Molecular Properties

Compound Name2-[6-[7'-(4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]naphthalen-2-yl]-3-phenyl-4,5-dihydrobenzimidazole
PubChem CID70666907
Molecular FormulaC55H38N2
Molecular Weight726.92 g/mol
Exact Mass726.30
IUPAC Name2-[6-[7'-(4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]naphthalen-2-yl]-3-phenyl-4,5-dihydrobenzimidazole
SMILESCc1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4ccc5cc(-c6nc7c(n6-c6ccccc6)CCC=C7)ccc5c4)ccc2-3)cc1
InChIInChI=1S/C55H38N2/c1-35-19-21-36(22-20-35)40-27-29-46-47-30-28-41(34-51(47)55(50(46)33-40)48-15-7-5-13-44(48)45-14-6-8-16-49(45)55)38-23-24-39-32-42(26-25-37(39)31-38)54-56-52-17-9-10-18-53(52)57(54)43-11-3-2-4-12-43/h2-9,11-17,19-34H,10,18H2,1H3
InChIKeyQMDSIPSWJHTGFV-UHFFFAOYSA-N
XLogP13.64
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.92
LogP ≤ 513.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[10,10-dimethyl-14,21-di(phenanthren-9-yl)-7-pentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,11,13,15,17,19-decaenyl]-3-phenyl-4,5-dihydrobenzimidazole
CID 89092282
ethene;1-[4-(7'-naphthalen-2-yl-9,9'-spirobi[fluorene]-2'-yl)phenyl]-2-phenylbenzimidazole
CID 143828948
2'-(4-methylphenyl)spiro[1,2,5,6-tetrahydrofluorene-9,9'-fluorene]
CID 142508879
2-[6-(7-methyl-9,9-diphenylfluoren-2-yl)naphthalen-2-yl]-1-phenylbenzimidazole
CID 58894769
9-phenyl-3-[4-[7'-[4-(9-phenylcarbazol-3-yl)phenyl]-9,9'-spirobi[fluorene]-2'-yl]phenyl]carbazole
CID 59236537
1,2-diphenyl-5-spiro[fluorene-9,12'-pentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2(11),3,5,7,9,13,15,17,19-decaene]-7'-ylbenzimidazole
CID 137494282
9-(4-methylphenyl)-3-[6-[(E)-2-[7'-[(E)-2-[6-[9-(4-methylphenyl)carbazol-3-yl]naphthalen-2-yl]ethenyl]-9,9'-spirobi[fluorene]-2'-yl]ethenyl]naphthalen-2-yl]carbazole
CID 59236105
CID 23590277
CID 23590277
9-[4-(4-methylphenyl)phenyl]-2,7-dinaphthalen-2-yl-9-phenylfluorene
CID 58894843
2-(4-phenylphenyl)-1-[4-(9,9'-spirobi[fluorene]-2-yl)phenyl]benzimidazole
CID 170942090
6-[4-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-9-phenyl-1,2-dihydrocarbazole
CID 67678813
2-[3-(6-naphthalen-2-ylnaphthalen-2-yl)phenyl]-9,9'-spirobi[fluorene]
CID 140710700

Frequently Asked Questions

What is the IUPAC name of 2-[6-[7'-(4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]naphthalen-2-yl]-3-phenyl-4,5-dihydrobenzimidazole?
The IUPAC name of 2-[6-[7'-(4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]naphthalen-2-yl]-3-phenyl-4,5-dihydrobenzimidazole (CID 70666907) is 2-[6-[7'-(4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]naphthalen-2-yl]-3-phenyl-4,5-dihydrobenzimidazole.
What is the SMILES notation for 2-[6-[7'-(4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]naphthalen-2-yl]-3-phenyl-4,5-dihydrobenzimidazole?
The canonical SMILES for 2-[6-[7'-(4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]naphthalen-2-yl]-3-phenyl-4,5-dihydrobenzimidazole is Cc1ccc(-c2ccc3c(c2)C2(c4ccccc4-c4ccccc42)c2cc(-c4ccc5cc(-c6nc7c(n6-c6ccccc6)CCC=C7)ccc5c4)ccc2-3)cc1.
What is the InChIKey of 2-[6-[7'-(4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]naphthalen-2-yl]-3-phenyl-4,5-dihydrobenzimidazole?
The InChIKey is QMDSIPSWJHTGFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H38N2/c1-35-19-21-36(22-20-35)40-27-29-46-47-30-28-41(34-51(47)55(50(46)33-40)48-15-7-5-13-44(48)45-14-6-8-16-49(45)55)38-23-24-39-32-42(26-25-37(39)31-38)54-56-52-17-9-10-18-53(52)57(54)43-11-3-2-4-12-43/h2-9,11-17,19-34H,10,18H2,1H3.
What are the key properties of 2-[6-[7'-(4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]naphthalen-2-yl]-3-phenyl-4,5-dihydrobenzimidazole?
2-[6-[7'-(4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]naphthalen-2-yl]-3-phenyl-4,5-dihydrobenzimidazole has a molecular weight of 726.92 g/mol, XLogP of 13.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[7'-(4-methylphenyl)-9,9'-spirobi[fluorene]-2'-yl]naphthalen-2-yl]-3-phenyl-4,5-dihydrobenzimidazole is sourced from PubChem (CID 70666907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).