3,4,7,10,11-pentakis-phenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile

C43H27NO — CID 102306623

IUPAC3,4,7,10,11-pentakis-phenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile
SMILESN#Cc1c(-c2ccccc2)c(-c2ccccc2)c2cc(-c3ccccc3)cc3c2c1OC(c1ccccc1)=C3c1ccccc1
InChIInChI=1S/C43H27NO/c44-28-37-39(31-20-10-3-11-21-31)38(30-18-8-2-9-19-30)35-26-34(29-16-6-1-7-17-29)27-36-40(32-22-12-4-13-23-32)42(45-43(37)41(35)36)33-24-14-5-15-25-33/h1-27H
InChIKeyUPSIKSKPUNMWNM-UHFFFAOYSA-N
MW573.70 g/mol
LogP11.02
Rot. Bonds5

About 3,4,7,10,11-pentakis-phenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile

3,4,7,10,11-pentakis-phenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile (PubChem CID 102306623) has the molecular formula C43H27NO and a molecular weight of 573.70 g/mol. Its IUPAC name is 3,4,7,10,11-pentakis-phenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile.

Molecular Properties

Compound Name3,4,7,10,11-pentakis-phenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile
PubChem CID102306623
Molecular FormulaC43H27NO
Molecular Weight573.70 g/mol
Exact Mass573.21
IUPAC Name3,4,7,10,11-pentakis-phenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile
SMILESN#Cc1c(-c2ccccc2)c(-c2ccccc2)c2cc(-c3ccccc3)cc3c2c1OC(c1ccccc1)=C3c1ccccc1
InChIInChI=1S/C43H27NO/c44-28-37-39(31-20-10-3-11-21-31)38(30-18-8-2-9-19-30)35-26-34(29-16-6-1-7-17-29)27-36-40(32-22-12-4-13-23-32)42(45-43(37)41(35)36)33-24-14-5-15-25-33/h1-27H
InChIKeyUPSIKSKPUNMWNM-UHFFFAOYSA-N
XLogP11.02
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 511.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

3,4,10,11-tetrakis(4-methoxyphenyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile
CID 102306631
2-(7-ethoxy-3,4,10,11-tetraphenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaen-12-yl)-1,4,5,6-tetrahydropyrimidine
CID 175306705
4-[3,5-di(dibenzofuran-2-yl)-4-phenylphenyl]benzonitrile
CID 146353688
4-[4-[4-(4-cyanophenyl)phenyl]phenyl]-2,6-diphenylbenzonitrile
CID 176994414
2,5-di(dibenzofuran-2-yl)-3-phenylbenzene-1,4-dicarbonitrile
CID 146353866
6,7-difluoro-1,3-diphenylnaphthalene-2-carbonitrile
CID 154635041
2,3,6-tri(carbazol-9-yl)-4-phenyl-5-(2-phenyl-[1]benzofuro[3,2-c]carbazol-5-yl)benzonitrile
CID 170670798
4,6-di(dibenzofuran-1-yl)-2-phenylbenzene-1,3-dicarbonitrile
CID 146354460
3,5-bis(3,6-diphenylcarbazol-9-yl)-2,4,6-triphenylbenzonitrile
CID 137369312
4,6-bis(3,5-diphenylphenyl)-2,5-difluorobenzene-1,3-dicarbonitrile
CID 139575662
3,5-dioxo-2,6-diphenyl-s-indacene-1,7-dicarbonitrile
CID 129184944
3,6-diphenylbenzene-1,2-dicarbonitrile
CID 10945840

Frequently Asked Questions

What is the IUPAC name of 3,4,7,10,11-pentakis-phenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile?
The IUPAC name of 3,4,7,10,11-pentakis-phenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile (CID 102306623) is 3,4,7,10,11-pentakis-phenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile.
What is the SMILES notation for 3,4,7,10,11-pentakis-phenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile?
The canonical SMILES for 3,4,7,10,11-pentakis-phenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile is N#Cc1c(-c2ccccc2)c(-c2ccccc2)c2cc(-c3ccccc3)cc3c2c1OC(c1ccccc1)=C3c1ccccc1.
What is the InChIKey of 3,4,7,10,11-pentakis-phenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile?
The InChIKey is UPSIKSKPUNMWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27NO/c44-28-37-39(31-20-10-3-11-21-31)38(30-18-8-2-9-19-30)35-26-34(29-16-6-1-7-17-29)27-36-40(32-22-12-4-13-23-32)42(45-43(37)41(35)36)33-24-14-5-15-25-33/h1-27H.
What are the key properties of 3,4,7,10,11-pentakis-phenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile?
3,4,7,10,11-pentakis-phenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile has a molecular weight of 573.70 g/mol, XLogP of 11.02, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,7,10,11-pentakis-phenyl-2-oxatricyclo[7.3.1.05,13]trideca-1(12),3,5,7,9(13),10-hexaene-12-carbonitrile is sourced from PubChem (CID 102306623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).