4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]benzonitrile

C57H34N4O — CID 161128839

IUPAC4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]benzonitrile
SMILESN#Cc1ccc(-c2cccc3c2Oc2ccccc2C32c3ccccc3-c3c2cc(-c2ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc2)c2ccccc32)cc1
InChIInChI=1S/C57H34N4O/c58-35-36-26-28-37(29-27-36)42-21-13-24-49-53(42)62-51-25-12-11-23-48(51)57(49)47-22-10-9-20-45(47)52-44-19-8-7-18-43(44)46(34-50(52)57)38-30-32-41(33-31-38)56-60-54(39-14-3-1-4-15-39)59-55(61-56)40-16-5-2-6-17-40/h1-34H
InChIKeyMTYJIVLQJPWJBZ-UHFFFAOYSA-N
MW790.93 g/mol
LogP13.70
Rot. Bonds5

About 4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]benzonitrile

4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]benzonitrile (PubChem CID 161128839) has the molecular formula C57H34N4O and a molecular weight of 790.93 g/mol. Its IUPAC name is 4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]benzonitrile.

Molecular Properties

Compound Name4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]benzonitrile
PubChem CID161128839
Molecular FormulaC57H34N4O
Molecular Weight790.93 g/mol
Exact Mass790.27
IUPAC Name4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]benzonitrile
SMILESN#Cc1ccc(-c2cccc3c2Oc2ccccc2C32c3ccccc3-c3c2cc(-c2ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc2)c2ccccc32)cc1
InChIInChI=1S/C57H34N4O/c58-35-36-26-28-37(29-27-36)42-21-13-24-49-53(42)62-51-25-12-11-23-48(51)57(49)47-22-10-9-20-45(47)52-44-19-8-7-18-43(44)46(34-50(52)57)38-30-32-41(33-31-38)56-60-54(39-14-3-1-4-15-39)59-55(61-56)40-16-5-2-6-17-40/h1-34H
InChIKeyMTYJIVLQJPWJBZ-UHFFFAOYSA-N
XLogP13.70
TPSA71.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.93
LogP ≤ 513.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[4'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-5-yl]benzonitrile
CID 157175356
4-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-4'-yl-1,3,5-triazin-2-yl)benzonitrile
CID 155767812
4-[4'-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile;4-[4'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-4-yl]benzonitrile
CID 159371573
4-[4-[3-[3-(9,9-diphenylxanthen-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163736945
4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-(2-phenylphenyl)-1,3,5-triazin-2-yl]benzonitrile
CID 166031308
4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile;4-[4-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile;4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile
CID 160882389
4-[4-[4-(9,9-diphenylxanthen-4-yl)phenyl]-6-naphthalen-1-yl-1,3,5-triazin-2-yl]benzonitrile
CID 166031429
4-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4-[4-[4-(4,6-diphenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]naphthalen-1-yl]benzonitrile;4-[4-[4-(4,6-diphenylpyrimidin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]benzonitrile;4-[4-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile
CID 157175099
2,4-diphenyl-6-[4-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)phenyl]-1,3,5-triazine
CID 137388725
2-phenyl-4-(4-phenylphenyl)-6-(4-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,3,5-triazine
CID 130379042
4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile
CID 139476228
4-[5'-[4-[4-[3-[4-[4-[4-[5'-(4-cyanophenyl)spiro[fluorene-9,9'-xanthene]-4'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]benzonitrile
CID 146362550

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]benzonitrile?
The IUPAC name of 4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]benzonitrile (CID 161128839) is 4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]benzonitrile.
What is the SMILES notation for 4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]benzonitrile?
The canonical SMILES for 4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]benzonitrile is N#Cc1ccc(-c2cccc3c2Oc2ccccc2C32c3ccccc3-c3c2cc(-c2ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc2)c2ccccc32)cc1.
What is the InChIKey of 4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]benzonitrile?
The InChIKey is MTYJIVLQJPWJBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N4O/c58-35-36-26-28-37(29-27-36)42-21-13-24-49-53(42)62-51-25-12-11-23-48(51)57(49)47-22-10-9-20-45(47)52-44-19-8-7-18-43(44)46(34-50(52)57)38-30-32-41(33-31-38)56-60-54(39-14-3-1-4-15-39)59-55(61-56)40-16-5-2-6-17-40/h1-34H.
What are the key properties of 4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]benzonitrile?
4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]benzonitrile has a molecular weight of 790.93 g/mol, XLogP of 13.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[benzo[c]fluorene-7,9'-xanthene]-4'-yl]benzonitrile is sourced from PubChem (CID 161128839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).