1,2,4,5,6,7,9,10-octadeuterio-3,8-bis(3-naphthalen-1-ylphenyl)pyrene

C48H30 — CID 170778694

IUPAC1,2,4,5,6,7,9,10-octadeuterio-3,8-bis(3-naphthalen-1-ylphenyl)pyrene
SMILES[2H]c1c([2H])c2c([2H])c([2H])c3c(-c4cccc(-c5cccc6ccccc56)c4)c([2H])c([2H])c4c([2H])c([2H])c(c1-c1cccc(-c5cccc6ccccc56)c1)c2c43
InChIInChI=1S/C48H30/c1-3-17-39-31(9-1)11-7-19-41(39)35-13-5-15-37(29-35)43-25-21-33-24-28-46-44(26-22-34-23-27-45(43)47(33)48(34)46)38-16-6-14-36(30-38)42-20-8-12-32-10-2-4-18-40(32)42/h1-30H/i21D,22D,23D,24D,25D,26D,27D,28D
InChIKeyDBGISKAJDDNLPO-ROKZGSKTSA-N
MW614.82 g/mol
LogP13.56
Rot. Bonds4

About 1,2,4,5,6,7,9,10-octadeuterio-3,8-bis(3-naphthalen-1-ylphenyl)pyrene

1,2,4,5,6,7,9,10-octadeuterio-3,8-bis(3-naphthalen-1-ylphenyl)pyrene (PubChem CID 170778694) has the molecular formula C48H30 and a molecular weight of 614.82 g/mol. Its IUPAC name is 1,2,4,5,6,7,9,10-octadeuterio-3,8-bis(3-naphthalen-1-ylphenyl)pyrene.

Molecular Properties

Compound Name1,2,4,5,6,7,9,10-octadeuterio-3,8-bis(3-naphthalen-1-ylphenyl)pyrene
PubChem CID170778694
Molecular FormulaC48H30
Molecular Weight614.82 g/mol
Exact Mass614.28
IUPAC Name1,2,4,5,6,7,9,10-octadeuterio-3,8-bis(3-naphthalen-1-ylphenyl)pyrene
SMILES[2H]c1c([2H])c2c([2H])c([2H])c3c(-c4cccc(-c5cccc6ccccc56)c4)c([2H])c([2H])c4c([2H])c([2H])c(c1-c1cccc(-c5cccc6ccccc56)c1)c2c43
InChIInChI=1S/C48H30/c1-3-17-39-31(9-1)11-7-19-41(39)35-13-5-15-37(29-35)43-25-21-33-24-28-46-44(26-22-34-23-27-45(43)47(33)48(34)46)38-16-6-14-36(30-38)42-20-8-12-32-10-2-4-18-40(32)42/h1-30H/i21D,22D,23D,24D,25D,26D,27D,28D
InChIKeyDBGISKAJDDNLPO-ROKZGSKTSA-N
XLogP13.56
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.82
LogP ≤ 513.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

1,2,3,4,5,6,7,9,10-nonadeuterio-8-[2-naphthalen-1-yl-5-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]pyrene
CID 166019836
1,2,4,5,7,8,9,10-octadeuterio-3-(3-naphthalen-1-ylphenyl)-6-(4-naphthalen-1-ylphenyl)pyrene;1,2,4,5,7,8,9,10-octadeuterio-3-(3-naphthalen-1-ylphenyl)-6-[2,3,5,6-tetradeuterio-4-(3,4,5,6,7,8-hexadeuterionaphthalen-1-yl)phenyl]pyrene;1,2,4,5,7,8,9,10-octadeuterio-3-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]pyrene
CID 159599643
1-(3-naphthalen-1-ylphenyl)-4-[4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]naphthalene
CID 123841203
1,4-bis[4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]naphthalene
CID 123399401
1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[4-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)phenyl]phenyl]pyrene
CID 166019858
4-naphthalen-1-yl-12-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)-8-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-1(16),2(7),3,5,9(17),10,12,14-octaene
CID 171045031
12-(2,3,4,7,8,9,10-heptadeuterio-6-phenylpyren-1-yl)benzo[a]anthracene
CID 177078621
9-naphthalen-1-yl-10-[4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]anthracene
CID 153466528
1,3-bis(3-naphthalen-1-ylphenyl)-6,8-diphenylpyrene
CID 170778741
1-[4-[3-(4-naphthalen-1-ylphenyl)phenyl]phenyl]naphthalene
CID 10983707
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-1-ylphenyl)phenyl]-4-(3-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline
CID 171452182
1-(3-naphthalen-2-ylphenyl)naphthalene
CID 153293143

Frequently Asked Questions

What is the IUPAC name of 1,2,4,5,6,7,9,10-octadeuterio-3,8-bis(3-naphthalen-1-ylphenyl)pyrene?
The IUPAC name of 1,2,4,5,6,7,9,10-octadeuterio-3,8-bis(3-naphthalen-1-ylphenyl)pyrene (CID 170778694) is 1,2,4,5,6,7,9,10-octadeuterio-3,8-bis(3-naphthalen-1-ylphenyl)pyrene.
What is the SMILES notation for 1,2,4,5,6,7,9,10-octadeuterio-3,8-bis(3-naphthalen-1-ylphenyl)pyrene?
The canonical SMILES for 1,2,4,5,6,7,9,10-octadeuterio-3,8-bis(3-naphthalen-1-ylphenyl)pyrene is [2H]c1c([2H])c2c([2H])c([2H])c3c(-c4cccc(-c5cccc6ccccc56)c4)c([2H])c([2H])c4c([2H])c([2H])c(c1-c1cccc(-c5cccc6ccccc56)c1)c2c43.
What is the InChIKey of 1,2,4,5,6,7,9,10-octadeuterio-3,8-bis(3-naphthalen-1-ylphenyl)pyrene?
The InChIKey is DBGISKAJDDNLPO-ROKZGSKTSA-N. The full InChI is InChI=1S/C48H30/c1-3-17-39-31(9-1)11-7-19-41(39)35-13-5-15-37(29-35)43-25-21-33-24-28-46-44(26-22-34-23-27-45(43)47(33)48(34)46)38-16-6-14-36(30-38)42-20-8-12-32-10-2-4-18-40(32)42/h1-30H/i21D,22D,23D,24D,25D,26D,27D,28D.
What are the key properties of 1,2,4,5,6,7,9,10-octadeuterio-3,8-bis(3-naphthalen-1-ylphenyl)pyrene?
1,2,4,5,6,7,9,10-octadeuterio-3,8-bis(3-naphthalen-1-ylphenyl)pyrene has a molecular weight of 614.82 g/mol, XLogP of 13.56, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,4,5,6,7,9,10-octadeuterio-3,8-bis(3-naphthalen-1-ylphenyl)pyrene is sourced from PubChem (CID 170778694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).