2-[4-[4-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

C43H34N4 — CID 163562418

IUPAC2-[4-[4-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESC[C@@H]1C[C@@H]2CC[C@@H](C2)C12c1ccccc1-c1c(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5C#N)cc4)n3)cccc12
InChIInChI=1S/C43H34N4/c1-27-24-28-18-23-33(25-28)43(27)37-16-8-7-14-35(37)39-36(15-9-17-38(39)43)42-46-40(30-10-3-2-4-11-30)45-41(47-42)31-21-19-29(20-22-31)34-13-6-5-12-32(34)26-44/h2-17,19-22,27-28,33H,18,23-25H2,1H3/t27-,28+,33+,43?/m1/s1
InChIKeyFSIXSJYRFGKIBG-FBJQFWFUSA-N
MW606.77 g/mol
LogP10.13
Rot. Bonds4

About 2-[4-[4-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile

2-[4-[4-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (PubChem CID 163562418) has the molecular formula C43H34N4 and a molecular weight of 606.77 g/mol. Its IUPAC name is 2-[4-[4-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name2-[4-[4-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
PubChem CID163562418
Molecular FormulaC43H34N4
Molecular Weight606.77 g/mol
Exact Mass606.28
IUPAC Name2-[4-[4-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
SMILESC[C@@H]1C[C@@H]2CC[C@@H](C2)C12c1ccccc1-c1c(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5C#N)cc4)n3)cccc12
InChIInChI=1S/C43H34N4/c1-27-24-28-18-23-33(25-28)43(27)37-16-8-7-14-35(37)39-36(15-9-17-38(39)43)42-46-40(30-10-3-2-4-11-30)45-41(47-42)31-21-19-29(20-22-31)34-13-6-5-12-32(34)26-44/h2-17,19-22,27-28,33H,18,23-25H2,1H3/t27-,28+,33+,43?/m1/s1
InChIKeyFSIXSJYRFGKIBG-FBJQFWFUSA-N
XLogP10.13
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.77
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[4-[4-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile with MolForge

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Related Compounds

2-[3-[4-[3-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163859819
2-[4-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]benzonitrile
CID 168798558
2-[8'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-fluorene]-3'-yl]benzonitrile
CID 168798451
2-[4-[5'-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[adamantane-2,9'-fluorene]-4'-yl]phenyl]-4,6-diphenyl-1,3,5-triazine
CID 164819010
CID 166017919
CID 166017919
2-[3-[4-[3-(10',10'-dimethylspiro[adamantane-2,9'-anthracene]-2'-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 166017826
2-[2-(3,7-dimethylspiro[bicyclo[3.3.1]nonane-2,9'-fluorene]-3'-yl)-6-(4,6-diphenyl-1,3,5-triazin-2-yl)pyrimidin-4-yl]-4,6-diphenyl-1,3,5-triazine
CID 167162779
2,4-bis(4-phenylphenyl)-6-(3-phenyl-5-spiro[adamantane-2,9'-fluorene]-4'-ylphenyl)-1,3,5-triazine
CID 156561456
2-[4-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-9,9-dimethylfluoren-4-yl]phenyl]benzonitrile
CID 155765144
5'-(4,6-diphenyl-1,3,5-triazin-2-yl)spiro[adamantane-2,9'-indeno[2,1-c]pyridine]
CID 167268499
2-[4-(12',12'-dimethylspiro[adamantane-2,7'-indeno[1,2-a]fluorene]-5'-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 168834362
5-[4-[4-[(3R,7S)-3,7-dimethyl-1-bicyclo[3.3.1]nonanyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]-9,9-dimethylfluorene-1-carbonitrile
CID 174077906

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The IUPAC name of 2-[4-[4-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile (CID 163562418) is 2-[4-[4-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile.
What is the SMILES notation for 2-[4-[4-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The canonical SMILES for 2-[4-[4-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is C[C@@H]1C[C@@H]2CC[C@@H](C2)C12c1ccccc1-c1c(-c3nc(-c4ccccc4)nc(-c4ccc(-c5ccccc5C#N)cc4)n3)cccc12.
What is the InChIKey of 2-[4-[4-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
The InChIKey is FSIXSJYRFGKIBG-FBJQFWFUSA-N. The full InChI is InChI=1S/C43H34N4/c1-27-24-28-18-23-33(25-28)43(27)37-16-8-7-14-35(37)39-36(15-9-17-38(39)43)42-46-40(30-10-3-2-4-11-30)45-41(47-42)31-21-19-29(20-22-31)34-13-6-5-12-32(34)26-44/h2-17,19-22,27-28,33H,18,23-25H2,1H3/t27-,28+,33+,43?/m1/s1.
What are the key properties of 2-[4-[4-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile?
2-[4-[4-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile has a molecular weight of 606.77 g/mol, XLogP of 10.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(1S,3R,5S)-3-methylspiro[bicyclo[3.2.1]octane-2,9'-fluorene]-4'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile is sourced from PubChem (CID 163562418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).