14,14-dimethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

C43H28O — CID 169035210

IUPAC14,14-dimethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3ccc4c(-c5cccc6c5oc5ccc7c(c56)-c5ccccc5C7(C)C)ccc5ccc2c3c54)c([2H])c1[2H]
InChIInChI=1S/C43H28O/c1-43(2)35-14-7-6-11-33(35)40-36(43)23-24-37-41(40)34-13-8-12-32(42(34)44-37)29-20-16-27-17-21-30-28(25-9-4-3-5-10-25)19-15-26-18-22-31(29)39(27)38(26)30/h3-24H,1-2H3/i3D,4D,5D,9D,10D
InChIKeyUBSCVLFGISNBAY-GGXSZSEQSA-N
MW565.73 g/mol
LogP12.12
Rot. Bonds2

About 14,14-dimethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene

14,14-dimethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (PubChem CID 169035210) has the molecular formula C43H28O and a molecular weight of 565.73 g/mol. Its IUPAC name is 14,14-dimethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.

Molecular Properties

Compound Name14,14-dimethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
PubChem CID169035210
Molecular FormulaC43H28O
Molecular Weight565.73 g/mol
Exact Mass565.25
IUPAC Name14,14-dimethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3ccc4c(-c5cccc6c5oc5ccc7c(c56)-c5ccccc5C7(C)C)ccc5ccc2c3c54)c([2H])c1[2H]
InChIInChI=1S/C43H28O/c1-43(2)35-14-7-6-11-33(35)40-36(43)23-24-37-41(40)34-13-8-12-32(42(34)44-37)29-20-16-27-17-21-30-28(25-9-4-3-5-10-25)19-15-26-18-22-31(29)39(27)38(26)30/h3-24H,1-2H3/i3D,4D,5D,9D,10D
InChIKeyUBSCVLFGISNBAY-GGXSZSEQSA-N
XLogP12.12
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.73
LogP ≤ 512.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 14,14-dimethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene with MolForge

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Related Compounds

14,14-dimethyl-7-(6-phenylpyren-1-yl)-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 170125911
6-(9,9-dimethylfluoren-3-yl)-1-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]dibenzofuran
CID 170657945
1-[6-(9,9-dimethylfluoren-2-yl)pyren-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170658075
10,10,12,12-tetramethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]indeno[2,1-b]fluorene
CID 169035287
7-[1,2,3,4,5,6,7,8-octadeuterio-10-(9,9-dimethylfluoren-4-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 153473412
12-(7,7-dimethylbenzo[a]phenalen-4-yl)-4,7-bis(2,3,4,5,6-pentadeuteriophenyl)benzo[a]anthracene
CID 171045485
9,9-dimethyl-6-(10-naphthalen-1-ylanthracen-9-yl)-14-oxahexacyclo[11.11.0.02,10.03,8.015,24.016,21]tetracosa-1(13),2(10),3(8),4,6,11,15(24),16,18,20,22-undecaene
CID 130189280
1-(6-naphthalen-1-ylpyren-1-yl)-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170658088
2-(9,9-dimethylfluoren-4-yl)-4-[3-(14,14-dimethyl-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaen-7-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 134217984
6-[9,9-dimethyl-4-(2,3,4,5,6-pentadeuteriophenyl)fluoren-1-yl]-11-naphthalen-2-ylnaphtho[2,3-b][1]benzofuran
CID 176777627
N-dibenzofuran-1-yl-N-(9,9-dimethylfluoren-2-yl)-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-amine
CID 176607735
7-(6-phenylpyren-1-yl)-9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene
CID 171575655

Frequently Asked Questions

What is the IUPAC name of 14,14-dimethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The IUPAC name of 14,14-dimethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene (CID 169035210) is 14,14-dimethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene.
What is the SMILES notation for 14,14-dimethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The canonical SMILES for 14,14-dimethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is [2H]c1c([2H])c([2H])c(-c2ccc3ccc4c(-c5cccc6c5oc5ccc7c(c56)-c5ccccc5C7(C)C)ccc5ccc2c3c54)c([2H])c1[2H].
What is the InChIKey of 14,14-dimethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
The InChIKey is UBSCVLFGISNBAY-GGXSZSEQSA-N. The full InChI is InChI=1S/C43H28O/c1-43(2)35-14-7-6-11-33(35)40-36(43)23-24-37-41(40)34-13-8-12-32(42(34)44-37)29-20-16-27-17-21-30-28(25-9-4-3-5-10-25)19-15-26-18-22-31(29)39(27)38(26)30/h3-24H,1-2H3/i3D,4D,5D,9D,10D.
What are the key properties of 14,14-dimethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene?
14,14-dimethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene has a molecular weight of 565.73 g/mol, XLogP of 12.12, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 14,14-dimethyl-7-[6-(2,3,4,5,6-pentadeuteriophenyl)pyren-1-yl]-9-oxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3(8),4,6,11,15,17,19-nonaene is sourced from PubChem (CID 169035210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).