15,16,17,18,20,21-hexadeuterio-9-(10-naphthalen-1-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

C44H26O — CID 176840904

IUPAC15,16,17,18,20,21-hexadeuterio-9-(10-naphthalen-1-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c2oc2cc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)c3ccccc3c21
InChIInChI=1S/C44H26O/c1-3-15-29-27(12-1)14-11-23-32(29)41-34-19-7-9-21-36(34)42(37-22-10-8-20-35(37)41)39-26-40-43(33-18-6-5-17-31(33)39)38-25-24-28-13-2-4-16-30(28)44(38)45-40/h1-26H/i2D,4D,13D,16D,24D,25D
InChIKeyWCQRZPXJLCDHFP-LGZIWRMPSA-N
MW576.73 g/mol
LogP12.69
Rot. Bonds2

About 15,16,17,18,20,21-hexadeuterio-9-(10-naphthalen-1-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene

15,16,17,18,20,21-hexadeuterio-9-(10-naphthalen-1-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (PubChem CID 176840904) has the molecular formula C44H26O and a molecular weight of 576.73 g/mol. Its IUPAC name is 15,16,17,18,20,21-hexadeuterio-9-(10-naphthalen-1-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.

Molecular Properties

Compound Name15,16,17,18,20,21-hexadeuterio-9-(10-naphthalen-1-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
PubChem CID176840904
Molecular FormulaC44H26O
Molecular Weight576.73 g/mol
Exact Mass576.24
IUPAC Name15,16,17,18,20,21-hexadeuterio-9-(10-naphthalen-1-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene
SMILES[2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c2oc2cc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)c3ccccc3c21
InChIInChI=1S/C44H26O/c1-3-15-29-27(12-1)14-11-23-32(29)41-34-19-7-9-21-36(34)42(37-22-10-8-20-35(37)41)39-26-40-43(33-18-6-5-17-31(33)39)38-25-24-28-13-2-4-16-30(28)44(38)45-40/h1-26H/i2D,4D,13D,16D,24D,25D
InChIKeyWCQRZPXJLCDHFP-LGZIWRMPSA-N
XLogP12.69
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.73
LogP ≤ 512.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 15,16,17,18,20,21-hexadeuterio-9-(10-naphthalen-1-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene with MolForge

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Related Compounds

1,2,3,4,5,6,8,9,10-nonadeuterio-7-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170663987
1,2,3,4,5,6,8,9,10-nonadeuterio-7-(10-naphthalen-2-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 166501671
4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 153436636
1,2,3,4,5,6,8,9,10-nonadeuterio-7-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170653878
5-(10-naphthalen-1-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 88568856
9-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-10-naphthalen-1-ylanthracene
CID 167407356
1,2,3,4,5,6,8,9,10-nonadeuterio-N-(4-naphthalen-1-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]naphtho[1,2-b][1]benzofuran-7-amine
CID 171738501
1,2,3,4,5,6,8,9,10-nonadeuterio-7-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170663699
1,2,3,4,6-pentadeuterio-7-(10-naphthalen-1-ylanthracen-9-yl)-5-(2,3,4,5,6-pentadeuteriophenyl)naphtho[1,2-b][1]benzofuran
CID 170653411
1,2,3,4,5,6,8,9,10-nonadeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-N-(4-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
CID 171739503
1,2,3,4,5,6,8,9,10-nonadeuterio-7-[4-(10-naphthalen-2-ylanthracen-9-yl)phenyl]naphtho[1,2-b][1]benzofuran
CID 166501767
1,2,3,4,5,6,7,9,10-nonadeuterio-8-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 170661809

Frequently Asked Questions

What is the IUPAC name of 15,16,17,18,20,21-hexadeuterio-9-(10-naphthalen-1-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The IUPAC name of 15,16,17,18,20,21-hexadeuterio-9-(10-naphthalen-1-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene (CID 176840904) is 15,16,17,18,20,21-hexadeuterio-9-(10-naphthalen-1-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene.
What is the SMILES notation for 15,16,17,18,20,21-hexadeuterio-9-(10-naphthalen-1-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The canonical SMILES for 15,16,17,18,20,21-hexadeuterio-9-(10-naphthalen-1-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is [2H]c1c([2H])c([2H])c2c(c1[2H])c([2H])c([2H])c1c2oc2cc(-c3c4ccccc4c(-c4cccc5ccccc45)c4ccccc34)c3ccccc3c21.
What is the InChIKey of 15,16,17,18,20,21-hexadeuterio-9-(10-naphthalen-1-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
The InChIKey is WCQRZPXJLCDHFP-LGZIWRMPSA-N. The full InChI is InChI=1S/C44H26O/c1-3-15-29-27(12-1)14-11-23-32(29)41-34-19-7-9-21-36(34)42(37-22-10-8-20-35(37)41)39-26-40-43(33-18-6-5-17-31(33)39)38-25-24-28-13-2-4-16-30(28)44(38)45-40/h1-26H/i2D,4D,13D,16D,24D,25D.
What are the key properties of 15,16,17,18,20,21-hexadeuterio-9-(10-naphthalen-1-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene?
15,16,17,18,20,21-hexadeuterio-9-(10-naphthalen-1-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene has a molecular weight of 576.73 g/mol, XLogP of 12.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 15,16,17,18,20,21-hexadeuterio-9-(10-naphthalen-1-ylanthracen-9-yl)-12-oxapentacyclo[11.8.0.02,11.03,8.014,19]henicosa-1(13),2(11),3,5,7,9,14,16,18,20-decaene is sourced from PubChem (CID 176840904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).