4-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]naphthalene-1-carbonitrile

C57H34N4O — CID 146362173

IUPAC4-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(-c2cccc3c2Oc2c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cccc2C32c3ccccc3-c3ccccc32)c2ccccc12
InChIInChI=1S/C57H34N4O/c58-35-40-32-33-44(43-23-8-7-22-41(40)43)47-27-15-31-51-53(47)62-52-42(26-14-30-50(52)57(51)48-28-11-9-24-45(48)46-25-10-12-29-49(46)57)38-20-13-21-39(34-38)56-60-54(36-16-3-1-4-17-36)59-55(61-56)37-18-5-2-6-19-37/h1-34H
InChIKeyCGTCQWWQDQIZHN-UHFFFAOYSA-N
MW790.93 g/mol
LogP13.70
Rot. Bonds5

About 4-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]naphthalene-1-carbonitrile

4-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]naphthalene-1-carbonitrile (PubChem CID 146362173) has the molecular formula C57H34N4O and a molecular weight of 790.93 g/mol. Its IUPAC name is 4-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name4-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]naphthalene-1-carbonitrile
PubChem CID146362173
Molecular FormulaC57H34N4O
Molecular Weight790.93 g/mol
Exact Mass790.27
IUPAC Name4-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]naphthalene-1-carbonitrile
SMILESN#Cc1ccc(-c2cccc3c2Oc2c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cccc2C32c3ccccc3-c3ccccc32)c2ccccc12
InChIInChI=1S/C57H34N4O/c58-35-40-32-33-44(43-23-8-7-22-41(40)43)47-27-15-31-51-53(47)62-52-42(26-14-30-50(52)57(51)48-28-11-9-24-45(48)46-25-10-12-29-49(46)57)38-20-13-21-39(34-38)56-60-54(36-16-3-1-4-17-36)59-55(61-56)37-18-5-2-6-19-37/h1-34H
InChIKeyCGTCQWWQDQIZHN-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

2,4-diphenyl-6-(3-spiro[fluorene-9,9'-xanthene]-4'-ylphenyl)-1,3,5-triazine;5'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-4'-carbonitrile;5'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-carbonitrile;4-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]naphthalene-1-carbonitrile;4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile;4-[6-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]spiro[fluorene-9,9'-xanthene]-3-yl]benzonitrile
CID 160699060
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
6'-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile;6'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-phenylphenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile;6'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile;4-[6'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]naphthalene-1-carbonitrile;6'-[3-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile
CID 161402624
5-[4-[5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-4'-yl]phenyl]benzene-1,3-dicarbonitrile
CID 146362301
5'-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile;5'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile;4-[5'-(2,6-diphenylpyrimidin-4-yl)spiro[fluorene-9,9'-thioxanthene]-4'-yl]naphthalene-1-carbonitrile;5'-[3-[4-phenyl-6-(3-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile;5'-[3-[4-phenyl-6-(4-phenylphenyl)pyrimidin-2-yl]phenyl]spiro[fluorene-9,9'-thioxanthene]-4'-carbonitrile
CID 161337157
4-[4-(9,9-diphenylxanthen-4-yl)-6-phenyl-1,3,5-triazin-2-yl]naphthalene-1-carbonitrile
CID 166031257
5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile
CID 162776457
7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-2'-carbonitrile
CID 162776381
7'-[3-[4-phenyl-6-(3-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile
CID 166796512
2,4-diphenyl-6-[3-(5-phenylspiro[benzo[a]fluorene-11,9'-xanthene]-4'-yl)phenyl]-1,3,5-triazine
CID 168855114
5'-[3-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)phenyl]-9,9'-spirobi[fluorene]-4'-carbonitrile
CID 162775862
2-[4-[3-(3-phenylphenyl)phenyl]phenyl]-4-[3-[3-[3-(3-phenylphenyl)phenyl]phenyl]phenyl]-6-[4-[3-[3-[3-[3-[3-(9,9'-spirobi[fluorene]-2-yl)phenyl]phenyl]phenyl]phenyl]phenyl]phenyl]-1,3,5-triazine
CID 167230238

Frequently Asked Questions

What is the IUPAC name of 4-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]naphthalene-1-carbonitrile?
The IUPAC name of 4-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]naphthalene-1-carbonitrile (CID 146362173) is 4-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]naphthalene-1-carbonitrile.
What is the SMILES notation for 4-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]naphthalene-1-carbonitrile?
The canonical SMILES for 4-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]naphthalene-1-carbonitrile is N#Cc1ccc(-c2cccc3c2Oc2c(-c4cccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c4)cccc2C32c3ccccc3-c3ccccc32)c2ccccc12.
What is the InChIKey of 4-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]naphthalene-1-carbonitrile?
The InChIKey is CGTCQWWQDQIZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H34N4O/c58-35-40-32-33-44(43-23-8-7-22-41(40)43)47-27-15-31-51-53(47)62-52-42(26-14-30-50(52)57(51)48-28-11-9-24-45(48)46-25-10-12-29-49(46)57)38-20-13-21-39(34-38)56-60-54(36-16-3-1-4-17-36)59-55(61-56)37-18-5-2-6-19-37/h1-34H.
What are the key properties of 4-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]naphthalene-1-carbonitrile?
4-[5'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]naphthalene-1-carbonitrile 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'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-4'-yl]naphthalene-1-carbonitrile is sourced from PubChem (CID 146362173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).