3-(3-spiro[4a,4b,8a,9a-tetrahydrofluorene-9,9'-xanthene]-3'-ylphenyl)benzonitrile

C38H27NO — CID 155443444

IUPAC3-(3-spiro[4a,4b,8a,9a-tetrahydrofluorene-9,9'-xanthene]-3'-ylphenyl)benzonitrile
SMILESN#Cc1cccc(-c2cccc(-c3ccc4c(c3)Oc3ccccc3C43C4C=CC=CC4C4C=CC=CC43)c2)c1
InChIInChI=1S/C38H27NO/c39-24-25-9-7-10-26(21-25)27-11-8-12-28(22-27)29-19-20-35-37(23-29)40-36-18-6-5-17-34(36)38(35)32-15-3-1-13-30(32)31-14-2-4-16-33(31)38/h1-23,30-33H
InChIKeyFXYDXDJDKOLXGC-UHFFFAOYSA-N
MW513.64 g/mol
LogP9.01
Rot. Bonds2

About 3-(3-spiro[4a,4b,8a,9a-tetrahydrofluorene-9,9'-xanthene]-3'-ylphenyl)benzonitrile

3-(3-spiro[4a,4b,8a,9a-tetrahydrofluorene-9,9'-xanthene]-3'-ylphenyl)benzonitrile (PubChem CID 155443444) has the molecular formula C38H27NO and a molecular weight of 513.64 g/mol. Its IUPAC name is 3-(3-spiro[4a,4b,8a,9a-tetrahydrofluorene-9,9'-xanthene]-3'-ylphenyl)benzonitrile.

Molecular Properties

Compound Name3-(3-spiro[4a,4b,8a,9a-tetrahydrofluorene-9,9'-xanthene]-3'-ylphenyl)benzonitrile
PubChem CID155443444
Molecular FormulaC38H27NO
Molecular Weight513.64 g/mol
Exact Mass513.21
IUPAC Name3-(3-spiro[4a,4b,8a,9a-tetrahydrofluorene-9,9'-xanthene]-3'-ylphenyl)benzonitrile
SMILESN#Cc1cccc(-c2cccc(-c3ccc4c(c3)Oc3ccccc3C43C4C=CC=CC4C4C=CC=CC43)c2)c1
InChIInChI=1S/C38H27NO/c39-24-25-9-7-10-26(21-25)27-11-8-12-28(22-27)29-19-20-35-37(23-29)40-36-18-6-5-17-34(36)38(35)32-15-3-1-13-30(32)31-14-2-4-16-33(31)38/h1-23,30-33H
InChIKeyFXYDXDJDKOLXGC-UHFFFAOYSA-N
XLogP9.01
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.64
LogP ≤ 59.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2,4-diphenyl-6-(3-spiro[4a,9a-dihydrofluorene-9,9'-xanthene]-3'-ylphenyl)-1,3,5-triazine
CID 155442764
3-[4-[4-[3-[3'-(3-phenylquinoxalin-2-yl)spiro[fluorene-9,9'-xanthene]-3-yl]phenyl]-6-spiro[fluorene-9,9'-xanthene]-3'-yl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 163928419
4-[4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 163567648
3-[4-[4-[3-(9,9-diphenylxanthen-2-yl)phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 166031249
3-[3-(4-phenyl-6-spiro[fluorene-9,9'-xanthene]-2'-yl-1,3,5-triazin-2-yl)phenyl]benzonitrile
CID 158006206
3-[7'-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]spiro[fluorene-9,9'-xanthene]-2'-yl]benzonitrile
CID 146362387
3-[6-[9-[6-(3-cyanophenyl)-2-pyridinyl]xanthen-9-yl]-2-pyridinyl]benzonitrile
CID 71261603
3,3'-diphenyl-9,9'-spirobi[xanthene]
CID 118698118
6-[3-[3-(4,6-diphenylpyrimidin-2-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3-carbonitrile
CID 146362194
4-[4-[3-(9,9-diphenylxanthen-3-yl)phenyl]-6-naphthalen-2-yl-1,3,5-triazin-2-yl]benzonitrile
CID 166031504
3-[3-[4-[6'-(3-cyanophenyl)spiro[fluorene-9,9'-xanthene]-3'-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-5-[6'-(4-naphthalen-1-yl-6-phenyl-1,3,5-triazin-2-yl)spiro[fluorene-9,9'-xanthene]-3'-yl]benzonitrile
CID 146362166
6'-[4-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]spiro[fluorene-9,9'-xanthene]-3'-carbonitrile
CID 146362571

Frequently Asked Questions

What is the IUPAC name of 3-(3-spiro[4a,4b,8a,9a-tetrahydrofluorene-9,9'-xanthene]-3'-ylphenyl)benzonitrile?
The IUPAC name of 3-(3-spiro[4a,4b,8a,9a-tetrahydrofluorene-9,9'-xanthene]-3'-ylphenyl)benzonitrile (CID 155443444) is 3-(3-spiro[4a,4b,8a,9a-tetrahydrofluorene-9,9'-xanthene]-3'-ylphenyl)benzonitrile.
What is the SMILES notation for 3-(3-spiro[4a,4b,8a,9a-tetrahydrofluorene-9,9'-xanthene]-3'-ylphenyl)benzonitrile?
The canonical SMILES for 3-(3-spiro[4a,4b,8a,9a-tetrahydrofluorene-9,9'-xanthene]-3'-ylphenyl)benzonitrile is N#Cc1cccc(-c2cccc(-c3ccc4c(c3)Oc3ccccc3C43C4C=CC=CC4C4C=CC=CC43)c2)c1.
What is the InChIKey of 3-(3-spiro[4a,4b,8a,9a-tetrahydrofluorene-9,9'-xanthene]-3'-ylphenyl)benzonitrile?
The InChIKey is FXYDXDJDKOLXGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H27NO/c39-24-25-9-7-10-26(21-25)27-11-8-12-28(22-27)29-19-20-35-37(23-29)40-36-18-6-5-17-34(36)38(35)32-15-3-1-13-30(32)31-14-2-4-16-33(31)38/h1-23,30-33H.
What are the key properties of 3-(3-spiro[4a,4b,8a,9a-tetrahydrofluorene-9,9'-xanthene]-3'-ylphenyl)benzonitrile?
3-(3-spiro[4a,4b,8a,9a-tetrahydrofluorene-9,9'-xanthene]-3'-ylphenyl)benzonitrile has a molecular weight of 513.64 g/mol, XLogP of 9.01, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-spiro[4a,4b,8a,9a-tetrahydrofluorene-9,9'-xanthene]-3'-ylphenyl)benzonitrile is sourced from PubChem (CID 155443444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).