12-(2,3,4,7,8,9,10-heptadeuterio-6-phenylpyren-1-yl)benzo[a]anthracene

C40H24 — CID 177078621

IUPAC12-(2,3,4,7,8,9,10-heptadeuterio-6-phenylpyren-1-yl)benzo[a]anthracene
SMILES[2H]c1c(-c2ccccc2)c2cc([2H])c3c([2H])c([2H])c(-c4c5ccccc5cc5ccc6ccccc6c45)c4c([2H])c([2H])c(c1[2H])c2c34
InChIInChI=1S/C40H24/c1-2-8-25(9-3-1)31-20-16-27-18-22-35-36(23-19-28-17-21-34(31)37(27)38(28)35)40-33-13-7-5-11-29(33)24-30-15-14-26-10-4-6-12-32(26)39(30)40/h1-24H/i16D,17D,18D,19D,20D,22D,23D
InChIKeyRDRWHQQBHPKODI-HUBRIOTESA-N
MW511.67 g/mol
LogP11.38
Rot. Bonds2

About 12-(2,3,4,7,8,9,10-heptadeuterio-6-phenylpyren-1-yl)benzo[a]anthracene

12-(2,3,4,7,8,9,10-heptadeuterio-6-phenylpyren-1-yl)benzo[a]anthracene (PubChem CID 177078621) has the molecular formula C40H24 and a molecular weight of 511.67 g/mol. Its IUPAC name is 12-(2,3,4,7,8,9,10-heptadeuterio-6-phenylpyren-1-yl)benzo[a]anthracene.

Molecular Properties

Compound Name12-(2,3,4,7,8,9,10-heptadeuterio-6-phenylpyren-1-yl)benzo[a]anthracene
PubChem CID177078621
Molecular FormulaC40H24
Molecular Weight511.67 g/mol
Exact Mass511.23
IUPAC Name12-(2,3,4,7,8,9,10-heptadeuterio-6-phenylpyren-1-yl)benzo[a]anthracene
SMILES[2H]c1c(-c2ccccc2)c2cc([2H])c3c([2H])c([2H])c(-c4c5ccccc5cc5ccc6ccccc6c45)c4c([2H])c([2H])c(c1[2H])c2c34
InChIInChI=1S/C40H24/c1-2-8-25(9-3-1)31-20-16-27-18-22-35-36(23-19-28-17-21-34(31)37(27)38(28)35)40-33-13-7-5-11-29(33)24-30-15-14-26-10-4-6-12-32(26)39(30)40/h1-24H/i16D,17D,18D,19D,20D,22D,23D
InChIKeyRDRWHQQBHPKODI-HUBRIOTESA-N
XLogP11.38
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.67
LogP ≤ 511.38
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'}

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Related Compounds

1,2,4,5,6,7,9,10-octadeuterio-3,8-bis(3-naphthalen-1-ylphenyl)pyrene
CID 170778694
12-(1,3,4,5,6,7,8,9,10-nonadeuteriopyren-2-yl)benzo[a]anthracene
CID 177071935
7-(6-phenylpyren-2-yl)benzo[a]anthracene
CID 177078612
2-deuterio-1-phenylanthracene
CID 162719950
7-(2,3,4,5,6-pentadeuteriophenyl)-12-(6-phenylpyren-1-yl)benzo[a]anthracene
CID 177071851
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
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-diphenylnaphthalene
CID 11208267
5-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenylphenyl)anthracen-9-yl]benzo[c]phenanthrene
CID 156663099
1,2,3,4,5,6,7,9,10-nonadeuterio-8-[3-[3-(2,3,4,5,6,7,8,9,10-nonadeuteriopyren-1-yl)naphthalen-2-yl]naphthalen-1-yl]pyrene
CID 166019627
3-deuterio-4-phenyl-2-(2-phenylethynyl)phenanthrene
CID 101205500
4-[10-(2-phenylphenyl)anthracen-9-yl]pyrene
CID 140784013

Frequently Asked Questions

What is the IUPAC name of 12-(2,3,4,7,8,9,10-heptadeuterio-6-phenylpyren-1-yl)benzo[a]anthracene?
The IUPAC name of 12-(2,3,4,7,8,9,10-heptadeuterio-6-phenylpyren-1-yl)benzo[a]anthracene (CID 177078621) is 12-(2,3,4,7,8,9,10-heptadeuterio-6-phenylpyren-1-yl)benzo[a]anthracene.
What is the SMILES notation for 12-(2,3,4,7,8,9,10-heptadeuterio-6-phenylpyren-1-yl)benzo[a]anthracene?
The canonical SMILES for 12-(2,3,4,7,8,9,10-heptadeuterio-6-phenylpyren-1-yl)benzo[a]anthracene is [2H]c1c(-c2ccccc2)c2cc([2H])c3c([2H])c([2H])c(-c4c5ccccc5cc5ccc6ccccc6c45)c4c([2H])c([2H])c(c1[2H])c2c34.
What is the InChIKey of 12-(2,3,4,7,8,9,10-heptadeuterio-6-phenylpyren-1-yl)benzo[a]anthracene?
The InChIKey is RDRWHQQBHPKODI-HUBRIOTESA-N. The full InChI is InChI=1S/C40H24/c1-2-8-25(9-3-1)31-20-16-27-18-22-35-36(23-19-28-17-21-34(31)37(27)38(28)35)40-33-13-7-5-11-29(33)24-30-15-14-26-10-4-6-12-32(26)39(30)40/h1-24H/i16D,17D,18D,19D,20D,22D,23D.
What are the key properties of 12-(2,3,4,7,8,9,10-heptadeuterio-6-phenylpyren-1-yl)benzo[a]anthracene?
12-(2,3,4,7,8,9,10-heptadeuterio-6-phenylpyren-1-yl)benzo[a]anthracene has a molecular weight of 511.67 g/mol, XLogP of 11.38, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2,3,4,7,8,9,10-heptadeuterio-6-phenylpyren-1-yl)benzo[a]anthracene is sourced from PubChem (CID 177078621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).