2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline

C44H28N2 — CID 121460929

IUPAC2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc(-c5ccc6ccc7cccnc7c6n5)c4)c4ccccc34)cc2)cc1
InChIInChI=1S/C44H28N2/c1-2-10-29(11-3-1)30-19-21-31(22-20-30)41-36-15-4-6-17-38(36)42(39-18-7-5-16-37(39)41)35-13-8-12-34(28-35)40-26-25-33-24-23-32-14-9-27-45-43(32)44(33)46-40/h1-28H
InChIKeyPQPAEDMMPRZOKG-UHFFFAOYSA-N
MW584.72 g/mol
LogP11.76
Rot. Bonds4

About 2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline

2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline (PubChem CID 121460929) has the molecular formula C44H28N2 and a molecular weight of 584.72 g/mol. Its IUPAC name is 2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
PubChem CID121460929
Molecular FormulaC44H28N2
Molecular Weight584.72 g/mol
Exact Mass584.23
IUPAC Name2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
SMILESc1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc(-c5ccc6ccc7cccnc7c6n5)c4)c4ccccc34)cc2)cc1
InChIInChI=1S/C44H28N2/c1-2-10-29(11-3-1)30-19-21-31(22-20-30)41-36-15-4-6-17-38(36)42(39-18-7-5-16-37(39)41)35-13-8-12-34(28-35)40-26-25-33-24-23-32-14-9-27-45-43(32)44(33)46-40/h1-28H
InChIKeyPQPAEDMMPRZOKG-UHFFFAOYSA-N
XLogP11.76
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.72
LogP ≤ 511.76
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-[3-[10-(4-naphthalen-1-ylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
CID 121460934
2-(3-phenylphenyl)-1,10-phenanthroline
CID 118188250
2-[3-(10-phenylanthracen-9-yl)-5-(4-pyrimidin-2-ylphenyl)phenyl]-1,10-phenanthroline
CID 142588778
2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-1,10-phenanthroline
CID 167363724
2-[4-[10-(4-phenylphenyl)anthracen-9-yl]naphthalen-1-yl]-1,10-phenanthroline
CID 118885827
2-[3-(10-naphtho[2,3-b][1]benzofuran-2-ylanthracen-9-yl)phenyl]-1,10-phenanthroline
CID 118503436
2-[4-[3-(7,12-diphenylbenzo[k]fluoranthen-3-yl)-5-[4-(6-pyridin-2-yl-2-pyridinyl)phenyl]phenyl]phenyl]-1,10-phenanthroline
CID 88865382
2-[7-(1,10-phenanthrolin-2-yl)triphenylen-2-yl]-7-phenylbenzo[b][1,10]phenanthroline
CID 139445963
2-[4-[10-(19-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22,27-tetradecaenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
CID 167411541
2-[3-[7-(2-phenylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
CID 155023081
2-[3-(1,3-diphenylbenzo[f]quinolin-5-yl)phenyl]-1,10-phenanthroline
CID 166568774
2-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-1,10-phenanthroline
CID 146474012

Frequently Asked Questions

What is the IUPAC name of 2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline (CID 121460929) is 2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline is c1ccc(-c2ccc(-c3c4ccccc4c(-c4cccc(-c5ccc6ccc7cccnc7c6n5)c4)c4ccccc34)cc2)cc1.
What is the InChIKey of 2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline?
The InChIKey is PQPAEDMMPRZOKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28N2/c1-2-10-29(11-3-1)30-19-21-31(22-20-30)41-36-15-4-6-17-38(36)42(39-18-7-5-16-37(39)41)35-13-8-12-34(28-35)40-26-25-33-24-23-32-14-9-27-45-43(32)44(33)46-40/h1-28H.
What are the key properties of 2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline?
2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline has a molecular weight of 584.72 g/mol, XLogP of 11.76, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 121460929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).