12-[1,2,3,4,5,6,7,10-octadeuterio-8-(2-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene

C48H30 — CID 166544891

IUPAC12-[1,2,3,4,5,6,7,10-octadeuterio-8-(2-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
SMILES[2H]c1c([2H])c([2H])c2c(-c3cccc4c5ccccc5c5ccc6ccccc6c5c34)c3c(-c4ccccc4-c4ccccc4)c([2H])c([2H])c([2H])c3c([2H])c2c1[2H]
InChIInChI=1S/C48H30/c1-2-14-31(15-3-1)35-19-8-9-22-38(35)41-25-12-18-34-30-33-17-5-7-21-37(33)47(45(34)41)44-27-13-26-42-39-23-10-11-24-40(39)43-29-28-32-16-4-6-20-36(32)46(43)48(42)44/h1-30H/i5D,7D,12D,17D,18D,21D,25D,30D
InChIKeyYPZOPVMVKRVBNK-MHHCYJNWSA-N
MW614.82 g/mol
LogP13.61
Rot. Bonds3

About 12-[1,2,3,4,5,6,7,10-octadeuterio-8-(2-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene

12-[1,2,3,4,5,6,7,10-octadeuterio-8-(2-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene (PubChem CID 166544891) has the molecular formula C48H30 and a molecular weight of 614.82 g/mol. Its IUPAC name is 12-[1,2,3,4,5,6,7,10-octadeuterio-8-(2-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene.

Molecular Properties

Compound Name12-[1,2,3,4,5,6,7,10-octadeuterio-8-(2-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
PubChem CID166544891
Molecular FormulaC48H30
Molecular Weight614.82 g/mol
Exact Mass614.28
IUPAC Name12-[1,2,3,4,5,6,7,10-octadeuterio-8-(2-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
SMILES[2H]c1c([2H])c([2H])c2c(-c3cccc4c5ccccc5c5ccc6ccccc6c5c34)c3c(-c4ccccc4-c4ccccc4)c([2H])c([2H])c([2H])c3c([2H])c2c1[2H]
InChIInChI=1S/C48H30/c1-2-14-31(15-3-1)35-19-8-9-22-38(35)41-25-12-18-34-30-33-17-5-7-21-37(33)47(45(34)41)44-27-13-26-42-39-23-10-11-24-40(39)43-29-28-32-16-4-6-20-36(32)46(43)48(42)44/h1-30H/i5D,7D,12D,17D,18D,21D,25D,30D
InChIKeyYPZOPVMVKRVBNK-MHHCYJNWSA-N
XLogP13.61
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.82
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze 12-[1,2,3,4,5,6,7,10-octadeuterio-8-(2-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene with MolForge

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Related Compounds

12-(2-phenylanthracen-1-yl)pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene
CID 166544888
1,2,3,4,5,6,7,8-octadeuterio-9-phenanthren-1-yl-10-phenylanthracene
CID 177089183
1,2,3,4,5,6,7,8,9-nonadeuterio-10-phenylanthracene
CID 153473515
2,3,4,5,6,7,8,9,10,11-decadeuterio-12-pyren-1-ylbenzo[a]anthracene
CID 177071696
1,2,3,4,5,6,7,8,9,10,11-undecadeuterio-12-pyren-1-ylbenzo[a]anthracene
CID 177078608
1,2,3,4,5,6,7,8,9-nonadeuterio-10-phenanthren-3-ylanthracene
CID 155650649
1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-(4-phenanthren-1-yl-2,6-diphenylphenyl)anthracene
CID 177108233
1,4,5,8-tetradeuterio-9-(4-phenanthren-1-ylphenyl)-10-phenylanthracene
CID 170654170
9-[2-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-10-naphthalen-1-ylanthracene
CID 167407356
2,3,5,6-tetradeuterio-4-(4-naphthalen-1-ylphenyl)-N-[4-(1-phenylnaphthalen-2-yl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]aniline
CID 172527615
5-(1,2,3,4,5,6,7,8-octadeuterio-10-phenanthren-1-ylanthracen-9-yl)-10-phenylnaphtho[2,1-b][1]benzofuran
CID 177271218
5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[c]phenanthrene
CID 156663096

Frequently Asked Questions

What is the IUPAC name of 12-[1,2,3,4,5,6,7,10-octadeuterio-8-(2-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?
The IUPAC name of 12-[1,2,3,4,5,6,7,10-octadeuterio-8-(2-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene (CID 166544891) is 12-[1,2,3,4,5,6,7,10-octadeuterio-8-(2-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene.
What is the SMILES notation for 12-[1,2,3,4,5,6,7,10-octadeuterio-8-(2-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?
The canonical SMILES for 12-[1,2,3,4,5,6,7,10-octadeuterio-8-(2-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene is [2H]c1c([2H])c([2H])c2c(-c3cccc4c5ccccc5c5ccc6ccccc6c5c34)c3c(-c4ccccc4-c4ccccc4)c([2H])c([2H])c([2H])c3c([2H])c2c1[2H].
What is the InChIKey of 12-[1,2,3,4,5,6,7,10-octadeuterio-8-(2-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?
The InChIKey is YPZOPVMVKRVBNK-MHHCYJNWSA-N. The full InChI is InChI=1S/C48H30/c1-2-14-31(15-3-1)35-19-8-9-22-38(35)41-25-12-18-34-30-33-17-5-7-21-37(33)47(45(34)41)44-27-13-26-42-39-23-10-11-24-40(39)43-29-28-32-16-4-6-20-36(32)46(43)48(42)44/h1-30H/i5D,7D,12D,17D,18D,21D,25D,30D.
What are the key properties of 12-[1,2,3,4,5,6,7,10-octadeuterio-8-(2-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene?
12-[1,2,3,4,5,6,7,10-octadeuterio-8-(2-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene has a molecular weight of 614.82 g/mol, XLogP of 13.61, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[1,2,3,4,5,6,7,10-octadeuterio-8-(2-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8(13),9,11,15,17,19,21-undecaene is sourced from PubChem (CID 166544891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).