1,6-bis(3-phenanthren-4-ylphenyl)pyrene

C56H34 — CID 170778700

IUPAC1,6-bis(3-phenanthren-4-ylphenyl)pyrene
SMILESc1cc(-c2ccc3ccc4c(-c5cccc(-c6cccc7ccc8ccccc8c67)c5)ccc5ccc2c3c54)cc(-c2cccc3ccc4ccccc4c23)c1
InChIInChI=1S/C56H34/c1-3-17-47-35(9-1)21-23-37-11-7-19-49(53(37)47)43-15-5-13-41(33-43)45-29-25-39-28-32-52-46(30-26-40-27-31-51(45)55(39)56(40)52)42-14-6-16-44(34-42)50-20-8-12-38-24-22-36-10-2-4-18-48(36)54(38)50/h1-34H
InChIKeyITWVMFQNVKHKCK-UHFFFAOYSA-N
MW706.89 g/mol
LogP15.86
Rot. Bonds4

About 1,6-bis(3-phenanthren-4-ylphenyl)pyrene

1,6-bis(3-phenanthren-4-ylphenyl)pyrene (PubChem CID 170778700) has the molecular formula C56H34 and a molecular weight of 706.89 g/mol. Its IUPAC name is 1,6-bis(3-phenanthren-4-ylphenyl)pyrene.

Molecular Properties

Compound Name1,6-bis(3-phenanthren-4-ylphenyl)pyrene
PubChem CID170778700
Molecular FormulaC56H34
Molecular Weight706.89 g/mol
Exact Mass706.27
IUPAC Name1,6-bis(3-phenanthren-4-ylphenyl)pyrene
SMILESc1cc(-c2ccc3ccc4c(-c5cccc(-c6cccc7ccc8ccccc8c67)c5)ccc5ccc2c3c54)cc(-c2cccc3ccc4ccccc4c23)c1
InChIInChI=1S/C56H34/c1-3-17-47-35(9-1)21-23-37-11-7-19-49(53(37)47)43-15-5-13-41(33-43)45-29-25-39-28-32-52-46(30-26-40-27-31-51(45)55(39)56(40)52)42-14-6-16-44(34-42)50-20-8-12-38-24-22-36-10-2-4-18-48(36)54(38)50/h1-34H
InChIKeyITWVMFQNVKHKCK-UHFFFAOYSA-N
XLogP15.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.89
LogP ≤ 515.86
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-[4-naphthalen-1-yl-3-(3-phenyl-4-pyren-1-ylphenyl)phenyl]pyrene
CID 169303234
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-(4-pyren-1-ylphenyl)phenyl]pyrene;1-[3-(3-pyren-1-ylphenyl)phenyl]pyrene;1-[3-(4-pyren-1-ylphenyl)phenyl]pyrene
CID 161348592
1-(3-pyren-2-ylphenyl)pyrene
CID 156656908
1-(3-naphthalen-2-ylphenyl)-6-[3-[3-[3-(6-phenylpyren-1-yl)phenyl]phenyl]phenyl]pyrene;1-(3-naphthalen-2-ylphenyl)-6-[3-[3-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-(4-naphthalen-1-ylphenyl)-6-[4-[3-(4-pyren-1-ylphenyl)phenyl]phenyl]pyrene;1-[3-[2-[2-(3-pyren-1-ylphenyl)phenyl]phenyl]phenyl]pyrene;1-[4-[2-[2-(4-pyren-1-ylphenyl)phenyl]phenyl]phenyl]pyrene;1-[3-[3-(3-pyren-1-ylphenyl)phenyl]phenyl]pyrene
CID 159994110
1-(6-pyren-1-ylphenanthren-3-yl)pyrene
CID 142721789
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
9-(3-naphthalen-2-ylphenyl)-10-(6-phenanthren-4-ylnaphthalen-2-yl)anthracene
CID 58194478
3-[7-(4-naphthalen-1-ylnaphthalen-1-yl)naphthalen-2-yl]benzo[e]pyrene
CID 58454007
1-[3-(9,9-diphenylfluoren-2-yl)phenyl]-6-(3-naphthalen-1-ylphenyl)pyrene
CID 170778639

Frequently Asked Questions

What is the IUPAC name of 1,6-bis(3-phenanthren-4-ylphenyl)pyrene?
The IUPAC name of 1,6-bis(3-phenanthren-4-ylphenyl)pyrene (CID 170778700) is 1,6-bis(3-phenanthren-4-ylphenyl)pyrene.
What is the SMILES notation for 1,6-bis(3-phenanthren-4-ylphenyl)pyrene?
The canonical SMILES for 1,6-bis(3-phenanthren-4-ylphenyl)pyrene is c1cc(-c2ccc3ccc4c(-c5cccc(-c6cccc7ccc8ccccc8c67)c5)ccc5ccc2c3c54)cc(-c2cccc3ccc4ccccc4c23)c1.
What is the InChIKey of 1,6-bis(3-phenanthren-4-ylphenyl)pyrene?
The InChIKey is ITWVMFQNVKHKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H34/c1-3-17-47-35(9-1)21-23-37-11-7-19-49(53(37)47)43-15-5-13-41(33-43)45-29-25-39-28-32-52-46(30-26-40-27-31-51(45)55(39)56(40)52)42-14-6-16-44(34-42)50-20-8-12-38-24-22-36-10-2-4-18-48(36)54(38)50/h1-34H.
What are the key properties of 1,6-bis(3-phenanthren-4-ylphenyl)pyrene?
1,6-bis(3-phenanthren-4-ylphenyl)pyrene has a molecular weight of 706.89 g/mol, XLogP of 15.86, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-bis(3-phenanthren-4-ylphenyl)pyrene is sourced from PubChem (CID 170778700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).