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

C48H30 — CID 162703175

IUPAC21-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILES[2H]c1c([2H])c([2H])c2c(-c3cc4c5ccccc5c5ccccc5c4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccccc4)cc3)c2c1[2H]
InChIInChI=1S/C48H30/c1-2-14-31(15-3-1)32-26-28-33(29-27-32)46-40-22-10-12-24-42(40)48(43-25-13-11-23-41(43)46)45-30-44-36-18-5-4-16-34(36)35-17-6-8-20-38(35)47(44)39-21-9-7-19-37(39)45/h1-30H/i10D,11D,12D,13D,22D,23D,24D,25D
InChIKeyDNBLKVNDZIAKMY-WHRINWCBSA-N
MW614.82 g/mol
LogP13.61
Rot. Bonds3

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

21-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (PubChem CID 162703175) has the molecular formula C48H30 and a molecular weight of 614.82 g/mol. Its IUPAC name is 21-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.

Molecular Properties

Compound Name21-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
PubChem CID162703175
Molecular FormulaC48H30
Molecular Weight614.82 g/mol
Exact Mass614.28
IUPAC Name21-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
SMILES[2H]c1c([2H])c([2H])c2c(-c3cc4c5ccccc5c5ccccc5c4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccccc4)cc3)c2c1[2H]
InChIInChI=1S/C48H30/c1-2-14-31(15-3-1)32-26-28-33(29-27-32)46-40-22-10-12-24-42(40)48(43-25-13-11-23-41(43)46)45-30-44-36-18-5-4-16-34(36)35-17-6-8-20-38(35)47(44)39-21-9-7-19-37(39)45/h1-30H/i10D,11D,12D,13D,22D,23D,24D,25D
InChIKeyDNBLKVNDZIAKMY-WHRINWCBSA-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 21-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]benzo[c]phenanthrene
CID 156663099
8-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-3-phenylbenzo[c]phenanthrene
CID 162703157
1,2,3,4,5,6,7,8-octadeuterio-9-phenyl-10-(3-phenylnaphthalen-1-yl)anthracene
CID 153474320
21-[10-(3-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 59582971
7-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[a]anthracene;5-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]benzo[c]phenanthrene;21-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-naphthalen-1-ylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]triphenylene
CID 163546344
1,2,3,4,5,6,7,8-octadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-10-[4-(10-phenylphenanthren-9-yl)phenyl]anthracene
CID 176646825
9-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-10-(4-phenylphenyl)anthracene
CID 140926355
21-[10-(4-phenylnaphthalen-1-yl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 156656861
7,8,9,10-tetradeuterio-5-(10-phenylanthracen-9-yl)naphtho[1,2-b][1]benzofuran
CID 176840786
1,2,3,4,5,6,7,8-octadeuterio-9-phenanthren-1-yl-10-phenylanthracene
CID 177089183
21-[1,2,3,4,5,6,7,8-octadeuterio-10-(naphthalen-1-ylmethyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 176635167
1,2,3,4,5,6,8-heptadeuterio-7,9-diphenyl-10-(4-phenylnaphthalen-1-yl)anthracene
CID 155641577

Frequently Asked Questions

What is the IUPAC name of 21-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The IUPAC name of 21-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene (CID 162703175) is 21-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene.
What is the SMILES notation for 21-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The canonical SMILES for 21-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is [2H]c1c([2H])c([2H])c2c(-c3cc4c5ccccc5c5ccccc5c4c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccccc4)cc3)c2c1[2H].
What is the InChIKey of 21-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
The InChIKey is DNBLKVNDZIAKMY-WHRINWCBSA-N. The full InChI is InChI=1S/C48H30/c1-2-14-31(15-3-1)32-26-28-33(29-27-32)46-40-22-10-12-24-42(40)48(43-25-13-11-23-41(43)46)45-30-44-36-18-5-4-16-34(36)35-17-6-8-20-38(35)47(44)39-21-9-7-19-37(39)45/h1-30H/i10D,11D,12D,13D,22D,23D,24D,25D.
What are the key properties of 21-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene?
21-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-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 21-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]pentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene is sourced from PubChem (CID 162703175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).