2-phenanthren-9-yl-9-(10-phenylanthracen-9-yl)-1,10-phenanthroline

C46H28N2 — CID 176908226

IUPAC2-phenanthren-9-yl-9-(10-phenylanthracen-9-yl)-1,10-phenanthroline
SMILESc1ccc(-c2c3ccccc3c(-c3ccc4ccc5ccc(-c6cc7ccccc7c7ccccc67)nc5c4n3)c3ccccc23)cc1
InChIInChI=1S/C46H28N2/c1-2-12-29(13-3-1)43-36-18-8-10-20-38(36)44(39-21-11-9-19-37(39)43)42-27-25-31-23-22-30-24-26-41(47-45(30)46(31)48-42)40-28-32-14-4-5-15-33(32)34-16-6-7-17-35(34)40/h1-28H
InChIKeySVNOTAPZMUUJDE-UHFFFAOYSA-N
MW608.74 g/mol
LogP12.40
Rot. Bonds3

About 2-phenanthren-9-yl-9-(10-phenylanthracen-9-yl)-1,10-phenanthroline

2-phenanthren-9-yl-9-(10-phenylanthracen-9-yl)-1,10-phenanthroline (PubChem CID 176908226) has the molecular formula C46H28N2 and a molecular weight of 608.74 g/mol. Its IUPAC name is 2-phenanthren-9-yl-9-(10-phenylanthracen-9-yl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-phenanthren-9-yl-9-(10-phenylanthracen-9-yl)-1,10-phenanthroline
PubChem CID176908226
Molecular FormulaC46H28N2
Molecular Weight608.74 g/mol
Exact Mass608.23
IUPAC Name2-phenanthren-9-yl-9-(10-phenylanthracen-9-yl)-1,10-phenanthroline
SMILESc1ccc(-c2c3ccccc3c(-c3ccc4ccc5ccc(-c6cc7ccccc7c7ccccc67)nc5c4n3)c3ccccc23)cc1
InChIInChI=1S/C46H28N2/c1-2-12-29(13-3-1)43-36-18-8-10-20-38(36)44(39-21-11-9-19-37(39)43)42-27-25-31-23-22-30-24-26-41(47-45(30)46(31)48-42)40-28-32-14-4-5-15-33(32)34-16-6-7-17-35(34)40/h1-28H
InChIKeySVNOTAPZMUUJDE-UHFFFAOYSA-N
XLogP12.40
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.74
LogP ≤ 512.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

2-[10-(4-anthracen-9-ylphenyl)anthracen-9-yl]-9-phenyl-1,10-phenanthroline
CID 134596726
2-(10-phenylanthracen-9-yl)benzo[h]quinoline
CID 59629573
2-phenanthren-9-yl-9-pyridin-4-yl-1,10-phenanthroline
CID 145129513
2-(10-phenanthren-2-ylanthracen-9-yl)-1,10-phenanthroline
CID 89023621
9-phenanthren-9-yl-10-phenylanthracene
CID 59592440
2-phenyl-9-[4-(10-phenylanthracen-9-yl)phenyl]-1,10-phenanthroline
CID 134596708
2-[10-(10-naphthalen-2-ylanthracen-9-yl)anthracen-9-yl]-7-phenylbenzo[b][1,10]phenanthroline;2-[4-(10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]-7-phenylbenzo[b][1,10]phenanthroline
CID 159251895
2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
CID 121460929
2-[4-[4-(5-phenanthren-9-yl-2,4-diphenylfuran-3-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166509400
2-[4-[3-(5-phenanthren-9-yl-3,4-diphenylthiophen-2-yl)phenyl]naphthalen-1-yl]-1,10-phenanthroline
CID 166509255
2-phenyl-9-[10-[4-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]anthracen-9-yl]-1,10-phenanthroline
CID 167363762
2-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 118885827

Frequently Asked Questions

What is the IUPAC name of 2-phenanthren-9-yl-9-(10-phenylanthracen-9-yl)-1,10-phenanthroline?
The IUPAC name of 2-phenanthren-9-yl-9-(10-phenylanthracen-9-yl)-1,10-phenanthroline (CID 176908226) is 2-phenanthren-9-yl-9-(10-phenylanthracen-9-yl)-1,10-phenanthroline.
What is the SMILES notation for 2-phenanthren-9-yl-9-(10-phenylanthracen-9-yl)-1,10-phenanthroline?
The canonical SMILES for 2-phenanthren-9-yl-9-(10-phenylanthracen-9-yl)-1,10-phenanthroline is c1ccc(-c2c3ccccc3c(-c3ccc4ccc5ccc(-c6cc7ccccc7c7ccccc67)nc5c4n3)c3ccccc23)cc1.
What is the InChIKey of 2-phenanthren-9-yl-9-(10-phenylanthracen-9-yl)-1,10-phenanthroline?
The InChIKey is SVNOTAPZMUUJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N2/c1-2-12-29(13-3-1)43-36-18-8-10-20-38(36)44(39-21-11-9-19-37(39)43)42-27-25-31-23-22-30-24-26-41(47-45(30)46(31)48-42)40-28-32-14-4-5-15-33(32)34-16-6-7-17-35(34)40/h1-28H.
What are the key properties of 2-phenanthren-9-yl-9-(10-phenylanthracen-9-yl)-1,10-phenanthroline?
2-phenanthren-9-yl-9-(10-phenylanthracen-9-yl)-1,10-phenanthroline has a molecular weight of 608.74 g/mol, XLogP of 12.40, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenanthren-9-yl-9-(10-phenylanthracen-9-yl)-1,10-phenanthroline is sourced from PubChem (CID 176908226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).