1-[2-cyclobutyl-3-(7-phenanthren-2-ylphenanthren-2-yl)phenyl]-10-methylphenanthrene

C53H38 — CID 144659746

IUPAC1-[2-cyclobutyl-3-(7-phenanthren-2-ylphenanthren-2-yl)phenyl]-10-methylphenanthrene
SMILESCc1cc2ccccc2c2cccc(-c3cccc(-c4ccc5c(ccc6cc(-c7ccc8c(ccc9ccccc98)c7)ccc65)c4)c3C3CCC3)c12
InChIInChI=1S/C53H38/c1-33-29-38-10-3-5-14-44(38)49-16-8-17-50(52(33)49)51-18-7-15-48(53(51)35-11-6-12-35)42-25-28-47-41(32-42)22-21-40-31-37(24-27-46(40)47)36-23-26-45-39(30-36)20-19-34-9-2-4-13-43(34)45/h2-5,7-10,13-32,35H,6,11-12H2,1H3
InChIKeyWQSZYMRZMWLACY-UHFFFAOYSA-N
MW674.89 g/mol
LogP15.18
Rot. Bonds4

About 1-[2-cyclobutyl-3-(7-phenanthren-2-ylphenanthren-2-yl)phenyl]-10-methylphenanthrene

1-[2-cyclobutyl-3-(7-phenanthren-2-ylphenanthren-2-yl)phenyl]-10-methylphenanthrene (PubChem CID 144659746) has the molecular formula C53H38 and a molecular weight of 674.89 g/mol. Its IUPAC name is 1-[2-cyclobutyl-3-(7-phenanthren-2-ylphenanthren-2-yl)phenyl]-10-methylphenanthrene.

Molecular Properties

Compound Name1-[2-cyclobutyl-3-(7-phenanthren-2-ylphenanthren-2-yl)phenyl]-10-methylphenanthrene
PubChem CID144659746
Molecular FormulaC53H38
Molecular Weight674.89 g/mol
Exact Mass674.30
IUPAC Name1-[2-cyclobutyl-3-(7-phenanthren-2-ylphenanthren-2-yl)phenyl]-10-methylphenanthrene
SMILESCc1cc2ccccc2c2cccc(-c3cccc(-c4ccc5c(ccc6cc(-c7ccc8c(ccc9ccccc98)c7)ccc65)c4)c3C3CCC3)c12
InChIInChI=1S/C53H38/c1-33-29-38-10-3-5-14-44(38)49-16-8-17-50(52(33)49)51-18-7-15-48(53(51)35-11-6-12-35)42-25-28-47-41(32-42)22-21-40-31-37(24-27-46(40)47)36-23-26-45-39(30-36)20-19-34-9-2-4-13-43(34)45/h2-5,7-10,13-32,35H,6,11-12H2,1H3
InChIKeyWQSZYMRZMWLACY-UHFFFAOYSA-N
XLogP15.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.89
LogP ≤ 515.18
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

6-[3-cyclopentyl-5-(6-fluoranthen-3-ylnaphthalen-2-yl)phenyl]benzo[c]phenanthrene
CID 59533044
4-(9,10-dicyclohexylanthracen-2-yl)benzo[a]anthracene
CID 156676969
2-naphthalen-1-yl-7-(4-phenylphenyl)phenanthrene
CID 59638748
7-tert-butyl-1-methyl-3-(6-phenanthren-2-ylnaphthalen-2-yl)pyrene
CID 59629648
5-[7-(4-naphthalen-1-ylphenyl)phenanthren-2-yl]benzo[c]phenanthrene
CID 59638777
4,5-dinaphthalen-1-yl-1-(6-naphthalen-2-ylnaphthalen-2-yl)naphthalene
CID 159717839
3-(6-chrysen-3-ylnaphthalen-2-yl)perylene
CID 140818378
7-(10-cyclopropylanthracen-2-yl)benzo[a]anthracene
CID 156676962
1-methylbenzo[a]anthracene;5-methylchrysene;4-methylphenanthrene;1-methyl-2-phenylbenzene
CID 162099603
2-naphthalen-1-yl-6-[6-[7-(6-naphthalen-2-ylanthracen-2-yl)naphthalen-2-yl]naphthalen-1-yl]anthracene
CID 143886225
1-(2-methylphenyl)picene
CID 173138076
1-picen-2-ylpicene
CID 173311295

Frequently Asked Questions

What is the IUPAC name of 1-[2-cyclobutyl-3-(7-phenanthren-2-ylphenanthren-2-yl)phenyl]-10-methylphenanthrene?
The IUPAC name of 1-[2-cyclobutyl-3-(7-phenanthren-2-ylphenanthren-2-yl)phenyl]-10-methylphenanthrene (CID 144659746) is 1-[2-cyclobutyl-3-(7-phenanthren-2-ylphenanthren-2-yl)phenyl]-10-methylphenanthrene.
What is the SMILES notation for 1-[2-cyclobutyl-3-(7-phenanthren-2-ylphenanthren-2-yl)phenyl]-10-methylphenanthrene?
The canonical SMILES for 1-[2-cyclobutyl-3-(7-phenanthren-2-ylphenanthren-2-yl)phenyl]-10-methylphenanthrene is Cc1cc2ccccc2c2cccc(-c3cccc(-c4ccc5c(ccc6cc(-c7ccc8c(ccc9ccccc98)c7)ccc65)c4)c3C3CCC3)c12.
What is the InChIKey of 1-[2-cyclobutyl-3-(7-phenanthren-2-ylphenanthren-2-yl)phenyl]-10-methylphenanthrene?
The InChIKey is WQSZYMRZMWLACY-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H38/c1-33-29-38-10-3-5-14-44(38)49-16-8-17-50(52(33)49)51-18-7-15-48(53(51)35-11-6-12-35)42-25-28-47-41(32-42)22-21-40-31-37(24-27-46(40)47)36-23-26-45-39(30-36)20-19-34-9-2-4-13-43(34)45/h2-5,7-10,13-32,35H,6,11-12H2,1H3.
What are the key properties of 1-[2-cyclobutyl-3-(7-phenanthren-2-ylphenanthren-2-yl)phenyl]-10-methylphenanthrene?
1-[2-cyclobutyl-3-(7-phenanthren-2-ylphenanthren-2-yl)phenyl]-10-methylphenanthrene has a molecular weight of 674.89 g/mol, XLogP of 15.18, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclobutyl-3-(7-phenanthren-2-ylphenanthren-2-yl)phenyl]-10-methylphenanthrene is sourced from PubChem (CID 144659746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).