5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole

C57H32F3N3O2 — CID 159237825

IUPAC5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc1-c1cc(-c2ccc(C(F)(F)F)cc2C)ccc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
InChIInChI=1S/C57H32F3N3O2/c1-32-29-34(57(58,59)60)20-22-36(32)33-19-26-48(63-47-16-8-4-14-42(47)54-50(63)28-24-40-38-12-6-10-18-52(38)65-56(40)54)44(30-33)43-31-35(21-25-45(43)61-2)62-46-15-7-3-13-41(46)53-49(62)27-23-39-37-11-5-9-17-51(37)64-55(39)53/h3-31H,1H3
InChIKeyOVTPARDBKPDIRE-UHFFFAOYSA-N
MW847.90 g/mol
LogP16.89
Rot. Bonds4

About 5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole

5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole (PubChem CID 159237825) has the molecular formula C57H32F3N3O2 and a molecular weight of 847.90 g/mol. Its IUPAC name is 5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole.

Molecular Properties

Compound Name5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole
PubChem CID159237825
Molecular FormulaC57H32F3N3O2
Molecular Weight847.90 g/mol
Exact Mass847.24
IUPAC Name5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole
SMILES[C-]#[N+]c1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc1-c1cc(-c2ccc(C(F)(F)F)cc2C)ccc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21
InChIInChI=1S/C57H32F3N3O2/c1-32-29-34(57(58,59)60)20-22-36(32)33-19-26-48(63-47-16-8-4-14-42(47)54-50(63)28-24-40-38-12-6-10-18-52(38)65-56(40)54)44(30-33)43-31-35(21-25-45(43)61-2)62-46-15-7-3-13-41(46)53-49(62)27-23-39-37-11-5-9-17-51(37)64-55(39)53/h3-31H,1H3
InChIKeyOVTPARDBKPDIRE-UHFFFAOYSA-N
XLogP16.89
TPSA40.50 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500847.90
LogP ≤ 516.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-carbazol-9-yl-9-[2-[5-(3-carbazol-9-ylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole
CID 162103210
3-tert-butyl-9-[2-[5-(3-tert-butylcarbazol-9-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]carbazole
CID 161021692
9-[2-[5-[3,6-bis(2,4,6-trimethylphenyl)carbazol-9-yl]-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-3,6-bis(2,4,6-trimethylphenyl)carbazole
CID 159067303
9-[4-isocyano-3-[5-[2-isocyano-4-(trifluoromethyl)phenyl]-2-[3-[3-methyl-5-(trifluoromethyl)phenyl]carbazol-9-yl]phenyl]phenyl]-3-[3-methyl-5-(trifluoromethyl)phenyl]carbazole
CID 158766209
5-[3-carbazol-9-yl-4-[4-(2-isocyanophenyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole
CID 153411284
4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-[3,5-bis(trifluoromethyl)phenyl]phenyl]benzonitrile
CID 138498984
9-[2-[5-[3,6-bis(trifluoromethyl)carbazol-9-yl]-2-isocyanophenyl]-4-[2-isocyano-4-(trifluoromethyl)phenyl]phenyl]-3-methyl-6-(trifluoromethyl)carbazole
CID 158569258
5-[2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-(trifluoromethyl)phenyl]-[1]benzofuro[3,2-c]carbazole
CID 138554643
4-([1]benzofuro[3,2-c]carbazol-5-yl)-2-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]benzonitrile;9-[3-[2-[3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]-3,6-bis(4,6-dimethyl-1,3,5-triazin-2-yl)carbazole;3-(4,6-dimethyl-1,3,5-triazin-2-yl)-9-[3-[2-[3-(4,6-dimethyl-1,3,5-triazin-2-yl)carbazol-9-yl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-isocyanophenyl]carbazole
CID 158306091
9-[4-isocyano-3-[5-[3-methyl-5-(trifluoromethyl)phenyl]-2-(3-phenylcarbazol-9-yl)phenyl]phenyl]-3-phenylcarbazole
CID 158217154
4-[9-[3-[2-[3-(2-cyano-4,6-diisocyanophenyl)carbazol-9-yl]-5-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-4-isocyanophenyl]carbazol-3-yl]-5-isocyanobenzene-1,3-dicarbonitrile
CID 160921186
4-([1]benzofuro[3,2-c]carbazol-5-yl)-3-[2-([1]benzofuro[3,2-c]carbazol-5-yl)-4-(trifluoromethyl)phenyl]benzonitrile
CID 139526210

Frequently Asked Questions

What is the IUPAC name of 5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole?
The IUPAC name of 5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole (CID 159237825) is 5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole.
What is the SMILES notation for 5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole?
The canonical SMILES for 5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole is [C-]#[N+]c1ccc(-n2c3ccccc3c3c4oc5ccccc5c4ccc32)cc1-c1cc(-c2ccc(C(F)(F)F)cc2C)ccc1-n1c2ccccc2c2c3oc4ccccc4c3ccc21.
What is the InChIKey of 5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole?
The InChIKey is OVTPARDBKPDIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H32F3N3O2/c1-32-29-34(57(58,59)60)20-22-36(32)33-19-26-48(63-47-16-8-4-14-42(47)54-50(63)28-24-40-38-12-6-10-18-52(38)65-56(40)54)44(30-33)43-31-35(21-25-45(43)61-2)62-46-15-7-3-13-41(46)53-49(62)27-23-39-37-11-5-9-17-51(37)64-55(39)53/h3-31H,1H3.
What are the key properties of 5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole?
5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole has a molecular weight of 847.90 g/mol, XLogP of 16.89, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[5-([1]benzofuro[3,2-c]carbazol-5-yl)-2-isocyanophenyl]-4-[2-methyl-4-(trifluoromethyl)phenyl]phenyl]-[1]benzofuro[3,2-c]carbazole is sourced from PubChem (CID 159237825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).