1-[3-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene

C60H36 — CID 166019616

IUPAC1-[3-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
SMILES[2H]c1c([2H])c([2H])c2c(-c3cc(-c4cccc(-c5ccc6ccc7cccc8ccc5c6c78)c4)cc(-c4cccc(-c5ccc6ccc7cccc8ccc5c6c78)c4)c3)c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C60H36/c1-2-18-51-37(8-1)9-7-19-52(51)50-35-48(44-14-5-16-46(32-44)53-28-24-42-22-20-38-10-3-12-40-26-30-55(53)59(42)57(38)40)34-49(36-50)45-15-6-17-47(33-45)54-29-25-43-23-21-39-11-4-13-41-27-31-56(54)60(43)58(39)41/h1-36H/i1D,2D,7D,8D,9D,18D,19D
InChIKeyNTWCQAMPUQFTIU-IGVLSAMTSA-N
MW763.99 g/mol
LogP16.97
Rot. Bonds5

About 1-[3-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene

1-[3-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene (PubChem CID 166019616) has the molecular formula C60H36 and a molecular weight of 763.99 g/mol. Its IUPAC name is 1-[3-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene.

Molecular Properties

Compound Name1-[3-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
PubChem CID166019616
Molecular FormulaC60H36
Molecular Weight763.99 g/mol
Exact Mass763.33
IUPAC Name1-[3-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
SMILES[2H]c1c([2H])c([2H])c2c(-c3cc(-c4cccc(-c5ccc6ccc7cccc8ccc5c6c78)c4)cc(-c4cccc(-c5ccc6ccc7cccc8ccc5c6c78)c4)c3)c([2H])c([2H])c([2H])c2c1[2H]
InChIInChI=1S/C60H36/c1-2-18-51-37(8-1)9-7-19-52(51)50-35-48(44-14-5-16-46(32-44)53-28-24-42-22-20-38-10-3-12-40-26-30-55(53)59(42)57(38)40)34-49(36-50)45-15-6-17-47(33-45)54-29-25-43-23-21-39-11-4-13-41-27-31-56(54)60(43)58(39)41/h1-36H/i1D,2D,7D,8D,9D,18D,19D
InChIKeyNTWCQAMPUQFTIU-IGVLSAMTSA-N
XLogP16.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.99
LogP ≤ 516.97
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-[3-(2,3,4,5,6-pentadeuteriophenyl)-5-pyren-1-ylphenyl]pyrene
CID 156656882
1-(3-pyren-2-ylphenyl)pyrene
CID 156656908
2,3,4,6,7,8,9,10,11-nonadeuterio-1-[3,5-di(pyren-1-yl)phenyl]naphtho[2,3-b][1]benzofuran
CID 166019601
1-(3-naphthalen-2-ylphenyl)-6-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]pyrene
CID 170778671
1-[3-[3-phenyl-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[4-[3-phenyl-5-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[4-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 167610604
1-[3-(4-chlorophenyl)phenyl]-2,3,4,5,6,7,8-heptadeuterionaphthalene
CID 168846070
1,2,3,4,6,7,9-heptadeuterio-8-[3-pyren-1-yl-5-(4-pyren-1-ylphenyl)phenyl]dibenzofuran
CID 166019663
2-[3-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)naphthalen-2-yl]phenyl]-4-naphthalen-2-yl-6-phenyl-1,3,5-triazine
CID 169039958
1-[6-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)pyren-1-yl]-8-phenyldibenzofuran
CID 170657979
1-[6-(3-chlorophenyl)naphthalen-2-yl]-2,3,4,5,6,7,8-heptadeuterionaphthalene
CID 169040063
2-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(6-phenylnaphthalen-2-yl)phenyl]-4-(3-phenanthren-2-ylphenyl)-6-phenyl-1,3,5-triazine
CID 170691032
1-[3-bromo-5-(3-phenylphenyl)phenyl]pyrene
CID 86253771

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene?
The IUPAC name of 1-[3-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene (CID 166019616) is 1-[3-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene.
What is the SMILES notation for 1-[3-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene?
The canonical SMILES for 1-[3-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene is [2H]c1c([2H])c([2H])c2c(-c3cc(-c4cccc(-c5ccc6ccc7cccc8ccc5c6c78)c4)cc(-c4cccc(-c5ccc6ccc7cccc8ccc5c6c78)c4)c3)c([2H])c([2H])c([2H])c2c1[2H].
What is the InChIKey of 1-[3-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene?
The InChIKey is NTWCQAMPUQFTIU-IGVLSAMTSA-N. The full InChI is InChI=1S/C60H36/c1-2-18-51-37(8-1)9-7-19-52(51)50-35-48(44-14-5-16-46(32-44)53-28-24-42-22-20-38-10-3-12-40-26-30-55(53)59(42)57(38)40)34-49(36-50)45-15-6-17-47(33-45)54-29-25-43-23-21-39-11-4-13-41-27-31-56(54)60(43)58(39)41/h1-36H/i1D,2D,7D,8D,9D,18D,19D.
What are the key properties of 1-[3-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene?
1-[3-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene has a molecular weight of 763.99 g/mol, XLogP of 16.97, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-5-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene is sourced from PubChem (CID 166019616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).