6-[6'-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2-phenyl-4-(4-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepine

C66H51N5 — CID 155475766

IUPAC6-[6'-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2-phenyl-4-(4-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepine
SMILESCC1(C)c2ccccc2C2(c3ccc(-c4cc(C5=CC=CCC5)nc(-c5ccccc5)n4)cc3-c3c(C4CN=C(c5ccccc5)NC(c5ccc(-c6ccccc6)cc5)=N4)cccc32)c2ccccc21
InChIInChI=1S/C66H51N5/c1-65(2)53-29-15-17-31-55(53)66(56-32-18-16-30-54(56)65)52-39-38-49(59-41-58(45-22-9-4-10-23-45)68-63(69-59)47-26-13-6-14-27-47)40-51(52)61-50(28-19-33-57(61)66)60-42-67-62(46-24-11-5-12-25-46)71-64(70-60)48-36-34-44(35-37-48)43-20-7-3-8-21-43/h3-9,11-22,24-41,60H,10,23,42H2,1-2H3,(H,67,70,71)
InChIKeyBRXWSLFBZABTEB-UHFFFAOYSA-N
MW914.17 g/mol
LogP14.75
Rot. Bonds7

About 6-[6'-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2-phenyl-4-(4-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepine

6-[6'-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2-phenyl-4-(4-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepine (PubChem CID 155475766) has the molecular formula C66H51N5 and a molecular weight of 914.17 g/mol. Its IUPAC name is 6-[6'-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2-phenyl-4-(4-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepine.

Molecular Properties

Compound Name6-[6'-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2-phenyl-4-(4-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepine
PubChem CID155475766
Molecular FormulaC66H51N5
Molecular Weight914.17 g/mol
Exact Mass913.41
IUPAC Name6-[6'-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2-phenyl-4-(4-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepine
SMILESCC1(C)c2ccccc2C2(c3ccc(-c4cc(C5=CC=CCC5)nc(-c5ccccc5)n4)cc3-c3c(C4CN=C(c5ccccc5)NC(c5ccc(-c6ccccc6)cc5)=N4)cccc32)c2ccccc21
InChIInChI=1S/C66H51N5/c1-65(2)53-29-15-17-31-55(53)66(56-32-18-16-30-54(56)65)52-39-38-49(59-41-58(45-22-9-4-10-23-45)68-63(69-59)47-26-13-6-14-27-47)40-51(52)61-50(28-19-33-57(61)66)60-42-67-62(46-24-11-5-12-25-46)71-64(70-60)48-36-34-44(35-37-48)43-20-7-3-8-21-43/h3-9,11-22,24-41,60H,10,23,42H2,1-2H3,(H,67,70,71)
InChIKeyBRXWSLFBZABTEB-UHFFFAOYSA-N
XLogP14.75
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500914.17
LogP ≤ 514.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 6-[6'-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2-phenyl-4-(4-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepine with MolForge

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Related Compounds

2-cyclohexa-1,3-dien-1-yl-4-(9,9-dimethyl-6'-naphthalen-2-ylspiro[anthracene-10,9'-fluorene]-4'-yl)-6-phenylpyrimidine
CID 155475702
2-[9,9-dimethyl-6'-[3-(4-phenylphenyl)phenyl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyrimidine
CID 142480360
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl)phenyl]-4,6-diphenylpyrimidine;2-[4-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]phenyl]-4,6-diphenylpyrimidine;4-[3-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2'-yl)phenyl]phenyl]-2,6-diphenylpyrimidine
CID 158046858
4-cyclohexa-1,3-dien-1-yl-2-[4-methyl-5-(4-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)cyclohexa-1,5-dien-1-yl]-6-phenylpyrimidine
CID 130379321
4-(4-cyclohexa-1,3-dien-1-ylphenyl)-2-phenyl-6-[4-[4-(6,6,12,12-tetramethylindeno[1,2-b]fluoren-3-yl)phenyl]cyclohexa-2,4-dien-1-yl]pyrimidine
CID 166903112
2-[9,9-dimethyl-6'-[4-phenyl-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenyl-1,3,5-triazine
CID 153293179
2-[9,9-dimethyl-6'-(4-phenylphenyl)spiro[anthracene-10,9'-fluorene]-4'-yl]-4,6-diphenylpyridine
CID 153293196
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 146494836
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-2-yl)phenyl]-4,6-bis(4-phenylphenyl)-1,3,5-triazine
CID 146495829
2-[4-(9,9-dimethylspiro[anthracene-10,9'-fluorene]-3'-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 142504402
4-[4-(11,11-dimethylbenzo[b]fluoren-4-yl)phenyl]-2-phenyl-6-(9,9'-spirobi[fluorene]-3-yl)pyrimidine
CID 176795340
4-(3-cyclohexa-1,3-dien-1-ylphenyl)-6-(3-phenylphenyl)-2-spiro[3,4-dihydrofluorene-9,9'-xanthene]-2'-ylpyrimidine
CID 137391754

Frequently Asked Questions

What is the IUPAC name of 6-[6'-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2-phenyl-4-(4-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepine?
The IUPAC name of 6-[6'-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2-phenyl-4-(4-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepine (CID 155475766) is 6-[6'-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2-phenyl-4-(4-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepine.
What is the SMILES notation for 6-[6'-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2-phenyl-4-(4-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepine?
The canonical SMILES for 6-[6'-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2-phenyl-4-(4-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepine is CC1(C)c2ccccc2C2(c3ccc(-c4cc(C5=CC=CCC5)nc(-c5ccccc5)n4)cc3-c3c(C4CN=C(c5ccccc5)NC(c5ccc(-c6ccccc6)cc5)=N4)cccc32)c2ccccc21.
What is the InChIKey of 6-[6'-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2-phenyl-4-(4-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepine?
The InChIKey is BRXWSLFBZABTEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H51N5/c1-65(2)53-29-15-17-31-55(53)66(56-32-18-16-30-54(56)65)52-39-38-49(59-41-58(45-22-9-4-10-23-45)68-63(69-59)47-26-13-6-14-27-47)40-51(52)61-50(28-19-33-57(61)66)60-42-67-62(46-24-11-5-12-25-46)71-64(70-60)48-36-34-44(35-37-48)43-20-7-3-8-21-43/h3-9,11-22,24-41,60H,10,23,42H2,1-2H3,(H,67,70,71).
What are the key properties of 6-[6'-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2-phenyl-4-(4-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepine?
6-[6'-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2-phenyl-4-(4-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepine has a molecular weight of 914.17 g/mol, XLogP of 14.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6'-(6-cyclohexa-1,3-dien-1-yl-2-phenylpyrimidin-4-yl)-9,9-dimethylspiro[anthracene-10,9'-fluorene]-4'-yl]-2-phenyl-4-(4-phenylphenyl)-6,7-dihydro-3H-1,3,5-triazepine is sourced from PubChem (CID 155475766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).