2,6-diethyl-9,10-bis(3-propan-2-ylphenanthren-9-yl)anthracene

C52H46 — CID 171415334

IUPAC2,6-diethyl-9,10-bis(3-propan-2-ylphenanthren-9-yl)anthracene
SMILESCCc1ccc2c(-c3cc4ccc(C(C)C)cc4c4ccccc34)c3cc(CC)ccc3c(-c3cc4ccc(C(C)C)cc4c4ccccc34)c2c1
InChIInChI=1S/C52H46/c1-7-33-17-23-43-47(25-33)51(49-29-37-21-19-35(31(3)4)27-45(37)39-13-9-11-15-41(39)49)44-24-18-34(8-2)26-48(44)52(43)50-30-38-22-20-36(32(5)6)28-46(38)40-14-10-12-16-42(40)50/h9-32H,7-8H2,1-6H3
InChIKeyPGFDUWZMLFCWOD-UHFFFAOYSA-N
MW670.94 g/mol
LogP15.31
Rot. Bonds6

About 2,6-diethyl-9,10-bis(3-propan-2-ylphenanthren-9-yl)anthracene

2,6-diethyl-9,10-bis(3-propan-2-ylphenanthren-9-yl)anthracene (PubChem CID 171415334) has the molecular formula C52H46 and a molecular weight of 670.94 g/mol. Its IUPAC name is 2,6-diethyl-9,10-bis(3-propan-2-ylphenanthren-9-yl)anthracene.

Molecular Properties

Compound Name2,6-diethyl-9,10-bis(3-propan-2-ylphenanthren-9-yl)anthracene
PubChem CID171415334
Molecular FormulaC52H46
Molecular Weight670.94 g/mol
Exact Mass670.36
IUPAC Name2,6-diethyl-9,10-bis(3-propan-2-ylphenanthren-9-yl)anthracene
SMILESCCc1ccc2c(-c3cc4ccc(C(C)C)cc4c4ccccc34)c3cc(CC)ccc3c(-c3cc4ccc(C(C)C)cc4c4ccccc34)c2c1
InChIInChI=1S/C52H46/c1-7-33-17-23-43-47(25-33)51(49-29-37-21-19-35(31(3)4)27-45(37)39-13-9-11-15-41(39)49)44-24-18-34(8-2)26-48(44)52(43)50-30-38-22-20-36(32(5)6)28-46(38)40-14-10-12-16-42(40)50/h9-32H,7-8H2,1-6H3
InChIKeyPGFDUWZMLFCWOD-UHFFFAOYSA-N
XLogP15.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.94
LogP ≤ 515.31
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

9-naphthalen-1-yl-10-phenanthren-9-yl-2,6-di(propan-2-yl)anthracene
CID 171415308
3-propan-2-ylchrysene
CID 54288405
2-ethyl-9,10-bis(3-naphthalen-1-ylphenyl)anthracene
CID 58672231
7-(5,7-diethylnaphthalen-2-yl)-9-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-propan-2-ylphenanthrene
CID 171415316
10-methyl-2-propan-2-ylphenanthrene
CID 613068
9-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-3-ethyl-6-propan-2-ylcarbazole
CID 71050650
1-methyl-4-propan-2-ylbenzene;picene
CID 173420307
9-(4-ethylphenyl)-10-naphthalen-2-ylanthracene
CID 142403047
ethane;3-methyl-6-propan-2-ylphenanthrene
CID 145088146
9,10-dimethyl-2-propan-2-ylphenanthrene
CID 140734876
7,9-diethylbenzo[a]anthracene
CID 91740932
4-(10-benzo[a]anthracen-5-ylanthracen-9-yl)benzo[a]anthracene
CID 59412777

Frequently Asked Questions

What is the IUPAC name of 2,6-diethyl-9,10-bis(3-propan-2-ylphenanthren-9-yl)anthracene?
The IUPAC name of 2,6-diethyl-9,10-bis(3-propan-2-ylphenanthren-9-yl)anthracene (CID 171415334) is 2,6-diethyl-9,10-bis(3-propan-2-ylphenanthren-9-yl)anthracene.
What is the SMILES notation for 2,6-diethyl-9,10-bis(3-propan-2-ylphenanthren-9-yl)anthracene?
The canonical SMILES for 2,6-diethyl-9,10-bis(3-propan-2-ylphenanthren-9-yl)anthracene is CCc1ccc2c(-c3cc4ccc(C(C)C)cc4c4ccccc34)c3cc(CC)ccc3c(-c3cc4ccc(C(C)C)cc4c4ccccc34)c2c1.
What is the InChIKey of 2,6-diethyl-9,10-bis(3-propan-2-ylphenanthren-9-yl)anthracene?
The InChIKey is PGFDUWZMLFCWOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46/c1-7-33-17-23-43-47(25-33)51(49-29-37-21-19-35(31(3)4)27-45(37)39-13-9-11-15-41(39)49)44-24-18-34(8-2)26-48(44)52(43)50-30-38-22-20-36(32(5)6)28-46(38)40-14-10-12-16-42(40)50/h9-32H,7-8H2,1-6H3.
What are the key properties of 2,6-diethyl-9,10-bis(3-propan-2-ylphenanthren-9-yl)anthracene?
2,6-diethyl-9,10-bis(3-propan-2-ylphenanthren-9-yl)anthracene has a molecular weight of 670.94 g/mol, XLogP of 15.31, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diethyl-9,10-bis(3-propan-2-ylphenanthren-9-yl)anthracene is sourced from PubChem (CID 171415334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).