5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene

C46H26OS — CID 177271097

IUPAC5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
SMILES[2H]c1c([2H])c([2H])c2c(-c3cccc4c3oc3c4ccc4c5ccccc5sc43)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4c3ccc3ccccc34)c2c1[2H]
InChIInChI=1S/C46H26OS/c1-2-12-28-27(11-1)23-24-30-29(28)18-9-19-32(30)42-33-14-3-5-16-35(33)43(36-17-6-4-15-34(36)42)40-21-10-20-37-38-25-26-39-31-13-7-8-22-41(31)48-46(39)45(38)47-44(37)40/h1-26H/i3D,4D,5D,6D,14D,15D,16D,17D
InChIKeyZTQNXGBCWQZZCH-CVIWLNIUSA-N
MW634.83 g/mol
LogP13.90
Rot. Bonds2

About 5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene

5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene (PubChem CID 177271097) has the molecular formula C46H26OS and a molecular weight of 634.83 g/mol. Its IUPAC name is 5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene.

Molecular Properties

Compound Name5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
PubChem CID177271097
Molecular FormulaC46H26OS
Molecular Weight634.83 g/mol
Exact Mass634.22
IUPAC Name5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene
SMILES[2H]c1c([2H])c([2H])c2c(-c3cccc4c3oc3c4ccc4c5ccccc5sc43)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4c3ccc3ccccc34)c2c1[2H]
InChIInChI=1S/C46H26OS/c1-2-12-28-27(11-1)23-24-30-29(28)18-9-19-32(30)42-33-14-3-5-16-35(33)43(36-17-6-4-15-34(36)42)40-21-10-20-37-38-25-26-39-31-13-7-8-22-41(31)48-46(39)45(38)47-44(37)40/h1-26H/i3D,4D,5D,6D,14D,15D,16D,17D
InChIKeyZTQNXGBCWQZZCH-CVIWLNIUSA-N
XLogP13.90
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500634.83
LogP ≤ 513.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene with MolForge

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Related Compounds

16-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-24-oxa-3-thiahexacyclo[11.11.0.02,10.04,9.014,23.017,22]tetracosa-1(13),2(10),4,6,8,11,14(23),15,17,19,21-undecaene
CID 130185744
10-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 171421116
4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)dibenzofuran
CID 153436636
4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]dibenzothiophene
CID 153436562
1,2,3,4,5,6,7,8-octadeuterio-9-phenanthren-1-yl-10-phenylanthracene
CID 177089183
10-(10-dibenzothiophen-1-ylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 122415638
10-[1,2,3,4,5,6,7,8-octadeuterio-10-(9-naphthalen-1-ylphenanthren-3-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
CID 177271207
11-oxa-3-thiapentacyclo[10.8.0.02,10.04,9.013,18]icosa-1(12),2(10),4,6,8,13,15,17,19-nonaene
CID 102133672
4-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-6-naphthalen-1-yldibenzofuran
CID 167405619
N-(2-naphtho[1,2-b][1]benzofuran-10-ylphenyl)-N-(4-phenanthren-1-ylphenyl)dibenzothiophen-4-amine
CID 174282856
9-(10-dibenzothiophen-4-ylanthracen-9-yl)-[1]benzofuro[4,5-b][1]benzofuran
CID 176743008
2-(6-dibenzothiophen-4-yldibenzofuran-4-yl)-4-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-6-phenyl-1,3,5-triazine
CID 168769947

Frequently Asked Questions

What is the IUPAC name of 5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The IUPAC name of 5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene (CID 177271097) is 5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene.
What is the SMILES notation for 5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The canonical SMILES for 5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene is [2H]c1c([2H])c([2H])c2c(-c3cccc4c3oc3c4ccc4c5ccccc5sc43)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4c3ccc3ccccc34)c2c1[2H].
What is the InChIKey of 5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
The InChIKey is ZTQNXGBCWQZZCH-CVIWLNIUSA-N. The full InChI is InChI=1S/C46H26OS/c1-2-12-28-27(11-1)23-24-30-29(28)18-9-19-32(30)42-33-14-3-5-16-35(33)43(36-17-6-4-15-34(36)42)40-21-10-20-37-38-25-26-39-31-13-7-8-22-41(31)48-46(39)45(38)47-44(37)40/h1-26H/i3D,4D,5D,6D,14D,15D,16D,17D.
What are the key properties of 5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene?
5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene has a molecular weight of 634.83 g/mol, XLogP of 13.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-3-oxa-20-thiapentacyclo[11.7.0.02,10.04,9.014,19]icosa-1(13),2(10),4(9),5,7,11,14,16,18-nonaene is sourced from PubChem (CID 177271097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).