1-(6-pyren-1-ylphenanthren-3-yl)pyrene

C46H26 — CID 142721789

IUPAC1-(6-pyren-1-ylphenanthren-3-yl)pyrene
SMILESc1cc2ccc3ccc(-c4ccc5ccc6ccc(-c7ccc8ccc9cccc%10ccc7c8c9%10)cc6c5c4)c4ccc(c1)c2c34
InChIInChI=1S/C46H26/c1-3-29-11-13-33-17-21-37(39-23-19-31(5-1)43(29)45(33)39)35-15-9-27-7-8-28-10-16-36(26-42(28)41(27)25-35)38-22-18-34-14-12-30-4-2-6-32-20-24-40(38)46(34)44(30)32/h1-26H
InChIKeyGGZRIMIDTYDLRX-UHFFFAOYSA-N
MW578.71 g/mol
LogP13.12
Rot. Bonds2

About 1-(6-pyren-1-ylphenanthren-3-yl)pyrene

1-(6-pyren-1-ylphenanthren-3-yl)pyrene (PubChem CID 142721789) has the molecular formula C46H26 and a molecular weight of 578.71 g/mol. Its IUPAC name is 1-(6-pyren-1-ylphenanthren-3-yl)pyrene.

Molecular Properties

Compound Name1-(6-pyren-1-ylphenanthren-3-yl)pyrene
PubChem CID142721789
Molecular FormulaC46H26
Molecular Weight578.71 g/mol
Exact Mass578.20
IUPAC Name1-(6-pyren-1-ylphenanthren-3-yl)pyrene
SMILESc1cc2ccc3ccc(-c4ccc5ccc6ccc(-c7ccc8ccc9cccc%10ccc7c8c9%10)cc6c5c4)c4ccc(c1)c2c34
InChIInChI=1S/C46H26/c1-3-29-11-13-33-17-21-37(39-23-19-31(5-1)43(29)45(33)39)35-15-9-27-7-8-28-10-16-36(26-42(28)41(27)25-35)38-22-18-34-14-12-30-4-2-6-32-20-24-40(38)46(34)44(30)32/h1-26H
InChIKeyGGZRIMIDTYDLRX-UHFFFAOYSA-N
XLogP13.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.71
LogP ≤ 513.12
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-(2-naphthalen-1-yl-5-pyren-1-ylphenyl)phenyl]pyrene
CID 169303134
1-[2,4,5-tri(pyren-1-yl)phenyl]pyrene;1-[4-[2,4,5-tris(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 162207927
1-[3-phenyl-4-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 59775997
2-(6-phenanthren-2-ylpyren-1-yl)triphenylene
CID 176846459
4-pyren-1-yltetracyclo[6.6.2.02,7.09,14]hexadeca-1(15),2(7),3,5,8(16),9,11,13-octaene-15,16-diol
CID 123745545
1-(3-pyren-2-ylphenyl)pyrene
CID 156656908
1-(6-bromonaphthalen-2-yl)pyrene
CID 58894948
1-(2-phenyl-5-pyren-1-ylphenyl)pyrene
CID 156656853
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
1,8-di(pyren-1-yl)pyrene
CID 58915622
3-(6-chrysen-3-ylnaphthalen-2-yl)perylene
CID 140818378
2-pyren-1-yl-8-(4-pyren-1-ylnaphthalen-1-yl)dibenzothiophene
CID 59758494

Frequently Asked Questions

What is the IUPAC name of 1-(6-pyren-1-ylphenanthren-3-yl)pyrene?
The IUPAC name of 1-(6-pyren-1-ylphenanthren-3-yl)pyrene (CID 142721789) is 1-(6-pyren-1-ylphenanthren-3-yl)pyrene.
What is the SMILES notation for 1-(6-pyren-1-ylphenanthren-3-yl)pyrene?
The canonical SMILES for 1-(6-pyren-1-ylphenanthren-3-yl)pyrene is c1cc2ccc3ccc(-c4ccc5ccc6ccc(-c7ccc8ccc9cccc%10ccc7c8c9%10)cc6c5c4)c4ccc(c1)c2c34.
What is the InChIKey of 1-(6-pyren-1-ylphenanthren-3-yl)pyrene?
The InChIKey is GGZRIMIDTYDLRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H26/c1-3-29-11-13-33-17-21-37(39-23-19-31(5-1)43(29)45(33)39)35-15-9-27-7-8-28-10-16-36(26-42(28)41(27)25-35)38-22-18-34-14-12-30-4-2-6-32-20-24-40(38)46(34)44(30)32/h1-26H.
What are the key properties of 1-(6-pyren-1-ylphenanthren-3-yl)pyrene?
1-(6-pyren-1-ylphenanthren-3-yl)pyrene has a molecular weight of 578.71 g/mol, XLogP of 13.12, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-pyren-1-ylphenanthren-3-yl)pyrene is sourced from PubChem (CID 142721789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).