2-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]pyrene

C40H26 — CID 140639494

IUPAC2-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]pyrene
SMILES[2H]c1c([2H])c(-c2cc3ccc4cccc5ccc(c2)c3c45)c([2H])c([2H])c1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C40H26/c1-3-8-27(9-4-1)36-24-37(28-10-5-2-6-11-28)26-38(25-36)30-16-14-29(15-17-30)35-22-33-20-18-31-12-7-13-32-19-21-34(23-35)40(33)39(31)32/h1-26H/i14D,15D,16D,17D
InChIKeyTWORFPFGNLNTDT-GIVHGBEGSA-N
MW510.67 g/mol
LogP11.25
Rot. Bonds4

About 2-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]pyrene

2-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]pyrene (PubChem CID 140639494) has the molecular formula C40H26 and a molecular weight of 510.67 g/mol. Its IUPAC name is 2-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]pyrene.

Molecular Properties

Compound Name2-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]pyrene
PubChem CID140639494
Molecular FormulaC40H26
Molecular Weight510.67 g/mol
Exact Mass510.23
IUPAC Name2-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]pyrene
SMILES[2H]c1c([2H])c(-c2cc3ccc4cccc5ccc(c2)c3c45)c([2H])c([2H])c1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1
InChIInChI=1S/C40H26/c1-3-8-27(9-4-1)36-24-37(28-10-5-2-6-11-28)26-38(25-36)30-16-14-29(15-17-30)35-22-33-20-18-31-12-7-13-32-19-21-34(23-35)40(33)39(31)32/h1-26H/i14D,15D,16D,17D
InChIKeyTWORFPFGNLNTDT-GIVHGBEGSA-N
XLogP11.25
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.67
LogP ≤ 511.25
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

15-phenyl-3-[3-(15-phenyl-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaen-3-yl)-5-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]phenyl]-15-azatetracyclo[10.2.1.05,14.08,13]pentadeca-1(14),2,4,6,8(13),9,11-heptaene
CID 90397353
2-(4-pyren-2-ylphenyl)pyrene
CID 140856020
2,3,5,6-tetradeuterio-N-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-4-phenyl-N-(2,3,5,6-tetradeuterio-4-phenylphenyl)aniline
CID 167412036
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(4-phenylphenyl)phenyl]aniline
CID 171450984
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
CID 171451569
2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)-N-[4-(3-phenylphenyl)phenyl]-N-[2,3,5,6-tetradeuterio-4-(3-phenylphenyl)phenyl]aniline
CID 171452869
2,3,5,6-tetradeuterio-4-(3-naphthalen-2-ylphenyl)-N-(4-phenylphenyl)-N-[4-(3-phenylphenyl)phenyl]aniline
CID 171452632
2-[4-[3,5-bis(4-methylphenyl)phenyl]phenyl]pyrene
CID 160595993
2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)-N-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]aniline
CID 171452808
2,3,5,6-tetradeuterio-N-(3-naphthalen-2-ylphenyl)-4-(3-phenylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
CID 171451451
4-[4-(10-phenylanthracen-9-yl)phenyl]heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaene
CID 167412773
2,3,5,6-tetradeuterio-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-N-(4-phenylphenyl)-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]aniline
CID 171451790

Frequently Asked Questions

What is the IUPAC name of 2-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]pyrene?
The IUPAC name of 2-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]pyrene (CID 140639494) is 2-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]pyrene.
What is the SMILES notation for 2-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]pyrene?
The canonical SMILES for 2-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]pyrene is [2H]c1c([2H])c(-c2cc3ccc4cccc5ccc(c2)c3c45)c([2H])c([2H])c1-c1cc(-c2ccccc2)cc(-c2ccccc2)c1.
What is the InChIKey of 2-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]pyrene?
The InChIKey is TWORFPFGNLNTDT-GIVHGBEGSA-N. The full InChI is InChI=1S/C40H26/c1-3-8-27(9-4-1)36-24-37(28-10-5-2-6-11-28)26-38(25-36)30-16-14-29(15-17-30)35-22-33-20-18-31-12-7-13-32-19-21-34(23-35)40(33)39(31)32/h1-26H/i14D,15D,16D,17D.
What are the key properties of 2-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]pyrene?
2-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]pyrene has a molecular weight of 510.67 g/mol, XLogP of 11.25, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,3,5,6-tetradeuterio-4-(3,5-diphenylphenyl)phenyl]pyrene is sourced from PubChem (CID 140639494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).