12-[2-[4-(2-carbazol-9-yl-3-phenylphenyl)-6-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole

C62H49N5O — CID 176623162

IUPAC12-[2-[4-(2-carbazol-9-yl-3-phenylphenyl)-6-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole
SMILESC[C@@H]1CC2C[C@H](C)CC(c3nc(-c4ccccc4-n4c5ccccc5c5ccc6oc7ccccc7c6c54)nc(-c4cccc(-c5ccccc5)c4-n4c5ccccc5c5ccccc54)n3)(C2)C1
InChIInChI=1S/C62H49N5O/c1-38-33-40-34-39(2)36-62(35-38,37-40)61-64-59(47-22-9-14-29-53(47)67-52-28-13-8-21-45(52)46-31-32-55-56(58(46)67)48-23-10-15-30-54(48)68-55)63-60(65-61)49-25-16-24-42(41-17-4-3-5-18-41)57(49)66-50-26-11-6-19-43(50)44-20-7-12-27-51(44)66/h3-32,38-40H,33-37H2,1-2H3/t38-,39+,40?,62?
InChIKeyKOWPVEFEOZUKLR-RHBUXVMDSA-N
MW880.11 g/mol
LogP16.07
Rot. Bonds6

About 12-[2-[4-(2-carbazol-9-yl-3-phenylphenyl)-6-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole

12-[2-[4-(2-carbazol-9-yl-3-phenylphenyl)-6-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole (PubChem CID 176623162) has the molecular formula C62H49N5O and a molecular weight of 880.11 g/mol. Its IUPAC name is 12-[2-[4-(2-carbazol-9-yl-3-phenylphenyl)-6-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole.

Molecular Properties

Compound Name12-[2-[4-(2-carbazol-9-yl-3-phenylphenyl)-6-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole
PubChem CID176623162
Molecular FormulaC62H49N5O
Molecular Weight880.11 g/mol
Exact Mass879.39
IUPAC Name12-[2-[4-(2-carbazol-9-yl-3-phenylphenyl)-6-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole
SMILESC[C@@H]1CC2C[C@H](C)CC(c3nc(-c4ccccc4-n4c5ccccc5c5ccc6oc7ccccc7c6c54)nc(-c4cccc(-c5ccccc5)c4-n4c5ccccc5c5ccccc54)n3)(C2)C1
InChIInChI=1S/C62H49N5O/c1-38-33-40-34-39(2)36-62(35-38,37-40)61-64-59(47-22-9-14-29-53(47)67-52-28-13-8-21-45(52)46-31-32-55-56(58(46)67)48-23-10-15-30-54(48)68-55)63-60(65-61)49-25-16-24-42(41-17-4-3-5-18-41)57(49)66-50-26-11-6-19-43(50)44-20-7-12-27-51(44)66/h3-32,38-40H,33-37H2,1-2H3/t38-,39+,40?,62?
InChIKeyKOWPVEFEOZUKLR-RHBUXVMDSA-N
XLogP16.07
TPSA61.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.11
LogP ≤ 516.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 12-[2-[4-(2-carbazol-9-yl-3-phenylphenyl)-6-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole with MolForge

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Related Compounds

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9-[2-[4-(1-adamantyl)-6-phenyl-1,3,5-triazin-2-yl]-6-phenylphenyl]-3,6-diphenylcarbazole
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4-(4-dibenzofuran-1-yl-6-phenyl-1,3,5-triazin-2-yl)-12-phenyl-[1]benzofuro[3,2-a]carbazole
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4-dibenzofuran-4-yl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]carbazole;4-dibenzothiophen-4-yl-9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-phenylphenyl]carbazole;12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-phenylphenyl]-[1]benzofuro[3,2-a]carbazole
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12-[2-[4-(9,9-dimethylfluoren-2-yl)-6-phenyl-1,3,5-triazin-2-yl]phenyl]-4-phenyl-[1]benzofuro[3,2-a]carbazole
CID 164953799

Frequently Asked Questions

What is the IUPAC name of 12-[2-[4-(2-carbazol-9-yl-3-phenylphenyl)-6-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole?
The IUPAC name of 12-[2-[4-(2-carbazol-9-yl-3-phenylphenyl)-6-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole (CID 176623162) is 12-[2-[4-(2-carbazol-9-yl-3-phenylphenyl)-6-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole.
What is the SMILES notation for 12-[2-[4-(2-carbazol-9-yl-3-phenylphenyl)-6-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole?
The canonical SMILES for 12-[2-[4-(2-carbazol-9-yl-3-phenylphenyl)-6-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole is C[C@@H]1CC2C[C@H](C)CC(c3nc(-c4ccccc4-n4c5ccccc5c5ccc6oc7ccccc7c6c54)nc(-c4cccc(-c5ccccc5)c4-n4c5ccccc5c5ccccc54)n3)(C2)C1.
What is the InChIKey of 12-[2-[4-(2-carbazol-9-yl-3-phenylphenyl)-6-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole?
The InChIKey is KOWPVEFEOZUKLR-RHBUXVMDSA-N. The full InChI is InChI=1S/C62H49N5O/c1-38-33-40-34-39(2)36-62(35-38,37-40)61-64-59(47-22-9-14-29-53(47)67-52-28-13-8-21-45(52)46-31-32-55-56(58(46)67)48-23-10-15-30-54(48)68-55)63-60(65-61)49-25-16-24-42(41-17-4-3-5-18-41)57(49)66-50-26-11-6-19-43(50)44-20-7-12-27-51(44)66/h3-32,38-40H,33-37H2,1-2H3/t38-,39+,40?,62?.
What are the key properties of 12-[2-[4-(2-carbazol-9-yl-3-phenylphenyl)-6-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole?
12-[2-[4-(2-carbazol-9-yl-3-phenylphenyl)-6-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole has a molecular weight of 880.11 g/mol, XLogP of 16.07, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[2-[4-(2-carbazol-9-yl-3-phenylphenyl)-6-[(3S,7R)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]-1,3,5-triazin-2-yl]phenyl]-[1]benzofuro[3,2-a]carbazole is sourced from PubChem (CID 176623162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).