2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)benzonitrile

C28H19NO2 — CID 138573810

IUPAC2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)benzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)Oc1cccc(-c2ccccc2C#N)c1O3
InChIInChI=1S/C28H19NO2/c1-28(2)22-12-6-5-10-19(22)21-14-25-26(15-23(21)28)30-24-13-7-11-20(27(24)31-25)18-9-4-3-8-17(18)16-29/h3-15H,1-2H3
InChIKeyGDVPFZSRJRLDIY-UHFFFAOYSA-N
MW401.47 g/mol
LogP7.43
Rot. Bonds1

About 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)benzonitrile

2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)benzonitrile (PubChem CID 138573810) has the molecular formula C28H19NO2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)benzonitrile.

Molecular Properties

Compound Name2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)benzonitrile
PubChem CID138573810
Molecular FormulaC28H19NO2
Molecular Weight401.47 g/mol
Exact Mass401.14
IUPAC Name2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)benzonitrile
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)Oc1cccc(-c2ccccc2C#N)c1O3
InChIInChI=1S/C28H19NO2/c1-28(2)22-12-6-5-10-19(22)21-14-25-26(15-23(21)28)30-24-13-7-11-20(27(24)31-25)18-9-4-3-8-17(18)16-29/h3-15H,1-2H3
InChIKeyGDVPFZSRJRLDIY-UHFFFAOYSA-N
XLogP7.43
TPSA42.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.47
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)benzonitrile with MolForge

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Related Compounds

2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-16-yl)phenyl]-4,6-bis(3-phenylphenyl)-1,3,5-triazine
CID 138573902
2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)quinoline
CID 138573520
2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-16-yl)phenyl]-4-phenyl-6-(2-phenylphenyl)-1,3,5-triazine
CID 138573730
(Z)-1-[2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenylbut-2-ene-1,4-diimine
CID 138574374
2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 138574103
2-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-4-phenanthren-2-yl-6-phenyl-1,3,5-triazine
CID 138573858
dibenzo-p-dioxin-1-carbonitrile
CID 11275811
2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15(20),16,18-nonaen-18-yl)-4,6-diphenyl-1,3,5-triazine
CID 138573631
N-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)phenyl]-N-[4-(9,9-dimethylfluoren-2-yl)phenyl]-2-phenylaniline
CID 147861755
2-dibenzothiophen-3-yl-4-[3-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-16-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 138573899
9,9-dimethylfluorene-4-carbonitrile
CID 67375715
1-(9,9-dimethylfluoren-1-yl)-9,9-dimethylxanthene
CID 177127970

Frequently Asked Questions

What is the IUPAC name of 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)benzonitrile?
The IUPAC name of 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)benzonitrile (CID 138573810) is 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)benzonitrile.
What is the SMILES notation for 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)benzonitrile?
The canonical SMILES for 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)benzonitrile is CC1(C)c2ccccc2-c2cc3c(cc21)Oc1cccc(-c2ccccc2C#N)c1O3.
What is the InChIKey of 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)benzonitrile?
The InChIKey is GDVPFZSRJRLDIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19NO2/c1-28(2)22-12-6-5-10-19(22)21-14-25-26(15-23(21)28)30-24-13-7-11-20(27(24)31-25)18-9-4-3-8-17(18)16-29/h3-15H,1-2H3.
What are the key properties of 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)benzonitrile?
2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)benzonitrile has a molecular weight of 401.47 g/mol, XLogP of 7.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(10,10-dimethyl-14,21-dioxapentacyclo[11.8.0.03,11.04,9.015,20]henicosa-1(13),2,4,6,8,11,15,17,19-nonaen-19-yl)benzonitrile is sourced from PubChem (CID 138573810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).