10-(4-phenanthren-9-ylphenyl)-7,12-di(propan-2-yl)benzo[a]anthracene

C44H36 — CID 140783343

IUPAC10-(4-phenanthren-9-ylphenyl)-7,12-di(propan-2-yl)benzo[a]anthracene
SMILESCC(C)c1c2ccc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc2c(C(C)C)c2c1ccc1ccccc12
InChIInChI=1S/C44H36/c1-27(2)42-38-23-22-32(25-41(38)43(28(3)4)44-35-14-8-5-11-30(35)21-24-39(42)44)29-17-19-31(20-18-29)40-26-33-12-6-7-13-34(33)36-15-9-10-16-37(36)40/h5-28H,1-4H3
InChIKeyICYPJOAKQZXJOI-UHFFFAOYSA-N
MW564.77 g/mol
LogP13.03
Rot. Bonds4

About 10-(4-phenanthren-9-ylphenyl)-7,12-di(propan-2-yl)benzo[a]anthracene

10-(4-phenanthren-9-ylphenyl)-7,12-di(propan-2-yl)benzo[a]anthracene (PubChem CID 140783343) has the molecular formula C44H36 and a molecular weight of 564.77 g/mol. Its IUPAC name is 10-(4-phenanthren-9-ylphenyl)-7,12-di(propan-2-yl)benzo[a]anthracene.

Molecular Properties

Compound Name10-(4-phenanthren-9-ylphenyl)-7,12-di(propan-2-yl)benzo[a]anthracene
PubChem CID140783343
Molecular FormulaC44H36
Molecular Weight564.77 g/mol
Exact Mass564.28
IUPAC Name10-(4-phenanthren-9-ylphenyl)-7,12-di(propan-2-yl)benzo[a]anthracene
SMILESCC(C)c1c2ccc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc2c(C(C)C)c2c1ccc1ccccc12
InChIInChI=1S/C44H36/c1-27(2)42-38-23-22-32(25-41(38)43(28(3)4)44-35-14-8-5-11-30(35)21-24-39(42)44)29-17-19-31(20-18-29)40-26-33-12-6-7-13-34(33)36-15-9-10-16-37(36)40/h5-28H,1-4H3
InChIKeyICYPJOAKQZXJOI-UHFFFAOYSA-N
XLogP13.03
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.77
LogP ≤ 513.03
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

N-(4-phenanthren-2-ylphenyl)-N-(4-phenanthren-9-ylphenyl)-4-phenylaniline
CID 155304054
2,7-bis(3-phenylphenyl)benzo[c]phenanthrene
CID 140710635
7-naphthalen-2-yl-2-phenanthren-9-yl-9-phenylphenanthrene
CID 59390470
5-[7-(4-naphthalen-1-ylphenyl)phenanthren-2-yl]benzo[c]phenanthrene
CID 59638777
6-[4-(9,9-dimethyl-7-phenanthren-9-ylfluoren-2-yl)phenyl]chrysene
CID 58569084
2-naphthalen-2-yl-6,12-di(phenanthren-2-yl)chrysene
CID 58511683
2-naphthalen-2-yl-7-(4-naphthalen-2-ylphenyl)-9-phenylphenanthrene
CID 59638827
3-(6-phenanthren-3-ylphenanthren-2-yl)chrysene
CID 123221048
2,7-di(phenanthren-2-yl)triphenylene
CID 58160997
3-(7-phenanthren-2-ylphenanthren-2-yl)chrysene
CID 123286443
2,7-dinaphthalen-2-yl-9-phenanthren-9-ylphenanthrene
CID 59629127
1-(3-naphthalen-1-ylphenyl)-5-(4-naphthalen-1-ylphenyl)naphthalene;1-(3-naphthalen-2-ylphenyl)-5-(4-naphthalen-1-ylphenyl)naphthalene;9-[4-[4-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]phenyl]phenanthrene;9-[4-[4-(4-naphthalen-1-ylphenyl)naphthalen-1-yl]phenyl]phenanthrene;9-[4-[5-(3-naphthalen-1-ylphenyl)naphthalen-1-yl]phenyl]phenanthrene;9-[4-[5-(4-naphthalen-1-ylphenyl)naphthalen-1-yl]phenyl]phenanthrene;9-[4-[6-(3-naphthalen-1-ylphenyl)naphthalen-2-yl]phenyl]phenanthrene;9-[4-[6-(4-naphthalen-1-ylphenyl)naphthalen-2-yl]phenyl]phenanthrene;2-[4-[6-(4-naphthalen-2-ylphenyl)naphthalen-2-yl]phenyl]triphenylene;1-(4-naphthalen-2-ylphenyl)-4-(4-phenylphenyl)naphthalene;1-(4-naphthalen-2-ylphenyl)-5-(4-phenylphenyl)naphthalene;2-(4-naphthalen-2-ylphenyl)-6-(4-phenylphenyl)naphthalene
CID 159867264

Frequently Asked Questions

What is the IUPAC name of 10-(4-phenanthren-9-ylphenyl)-7,12-di(propan-2-yl)benzo[a]anthracene?
The IUPAC name of 10-(4-phenanthren-9-ylphenyl)-7,12-di(propan-2-yl)benzo[a]anthracene (CID 140783343) is 10-(4-phenanthren-9-ylphenyl)-7,12-di(propan-2-yl)benzo[a]anthracene.
What is the SMILES notation for 10-(4-phenanthren-9-ylphenyl)-7,12-di(propan-2-yl)benzo[a]anthracene?
The canonical SMILES for 10-(4-phenanthren-9-ylphenyl)-7,12-di(propan-2-yl)benzo[a]anthracene is CC(C)c1c2ccc(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)cc2c(C(C)C)c2c1ccc1ccccc12.
What is the InChIKey of 10-(4-phenanthren-9-ylphenyl)-7,12-di(propan-2-yl)benzo[a]anthracene?
The InChIKey is ICYPJOAKQZXJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H36/c1-27(2)42-38-23-22-32(25-41(38)43(28(3)4)44-35-14-8-5-11-30(35)21-24-39(42)44)29-17-19-31(20-18-29)40-26-33-12-6-7-13-34(33)36-15-9-10-16-37(36)40/h5-28H,1-4H3.
What are the key properties of 10-(4-phenanthren-9-ylphenyl)-7,12-di(propan-2-yl)benzo[a]anthracene?
10-(4-phenanthren-9-ylphenyl)-7,12-di(propan-2-yl)benzo[a]anthracene has a molecular weight of 564.77 g/mol, XLogP of 13.03, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-phenanthren-9-ylphenyl)-7,12-di(propan-2-yl)benzo[a]anthracene is sourced from PubChem (CID 140783343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).