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

C30H21NO2 — CID 138573520

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)quinoline
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)Oc1cccc(-c2ccc4ccccc4n2)c1O3
InChIInChI=1S/C30H21NO2/c1-30(2)22-11-5-4-9-19(22)21-16-27-28(17-23(21)30)32-26-13-7-10-20(29(26)33-27)25-15-14-18-8-3-6-12-24(18)31-25/h3-17H,1-2H3
InChIKeyJIXYATNNYJXQFF-UHFFFAOYSA-N
MW427.50 g/mol
LogP8.11
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)quinoline

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 (PubChem CID 138573520) has the molecular formula C30H21NO2 and a molecular weight of 427.50 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)quinoline.

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)quinoline
PubChem CID138573520
Molecular FormulaC30H21NO2
Molecular Weight427.50 g/mol
Exact Mass427.16
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)quinoline
SMILESCC1(C)c2ccccc2-c2cc3c(cc21)Oc1cccc(-c2ccc4ccccc4n2)c1O3
InChIInChI=1S/C30H21NO2/c1-30(2)22-11-5-4-9-19(22)21-16-27-28(17-23(21)30)32-26-13-7-10-20(29(26)33-27)25-15-14-18-8-3-6-12-24(18)31-25/h3-17H,1-2H3
InChIKeyJIXYATNNYJXQFF-UHFFFAOYSA-N
XLogP8.11
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.50
LogP ≤ 58.11
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)quinoline with MolForge

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Related Compounds

2-(10,10-diphenyl-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 138573721
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-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)benzonitrile
CID 138573810
2-[9,9-dimethyl-3-(3-methylpentan-3-yl)fluoren-2-yl]quinoline
CID 126615875
5-[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(20),16,18-nonaen-17-yl)phenyl]-2-phenylquinoline
CID 138573784
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
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
2-(10,10-diphenyl-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)-1,10-phenanthroline
CID 138573838
6-(9,9-dimethylfluoren-2-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2,4,6,9,11,13(17),14-octaene
CID 170014679
2-[4-(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)phenyl]-1,10-phenanthroline
CID 138573749
2-[2-(10,10-diphenyl-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-phenylquinoline
CID 138573853

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)quinoline?
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)quinoline (CID 138573520) 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)quinoline.
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)quinoline?
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)quinoline is CC1(C)c2ccccc2-c2cc3c(cc21)Oc1cccc(-c2ccc4ccccc4n2)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)quinoline?
The InChIKey is JIXYATNNYJXQFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H21NO2/c1-30(2)22-11-5-4-9-19(22)21-16-27-28(17-23(21)30)32-26-13-7-10-20(29(26)33-27)25-15-14-18-8-3-6-12-24(18)31-25/h3-17H,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)quinoline?
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 has a molecular weight of 427.50 g/mol, XLogP of 8.11, 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)quinoline is sourced from PubChem (CID 138573520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).