3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline

C36H22N4 — CID 118405011

IUPAC3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline
SMILESc1cnc2c(c1)ccc1cc(-c3ccc(-c4ccc(-c5cnc6c(ccc7cccnc76)c5)cc4)cc3)cnc12
InChIInChI=1S/C36H22N4/c1-3-27-13-15-29-19-31(21-39-35(29)33(27)37-17-1)25-9-5-23(6-10-25)24-7-11-26(12-8-24)32-20-30-16-14-28-4-2-18-38-34(28)36(30)40-22-32/h1-22H
InChIKeyXDNLLKLKAMDGCJ-UHFFFAOYSA-N
MW510.60 g/mol
LogP8.88
Rot. Bonds3

About 3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline

3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline (PubChem CID 118405011) has the molecular formula C36H22N4 and a molecular weight of 510.60 g/mol. Its IUPAC name is 3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline
PubChem CID118405011
Molecular FormulaC36H22N4
Molecular Weight510.60 g/mol
Exact Mass510.18
IUPAC Name3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline
SMILESc1cnc2c(c1)ccc1cc(-c3ccc(-c4ccc(-c5cnc6c(ccc7cccnc76)c5)cc4)cc3)cnc12
InChIInChI=1S/C36H22N4/c1-3-27-13-15-29-19-31(21-39-35(29)33(27)37-17-1)25-9-5-23(6-10-25)24-7-11-26(12-8-24)32-20-30-16-14-28-4-2-18-38-34(28)36(30)40-22-32/h1-22H
InChIKeyXDNLLKLKAMDGCJ-UHFFFAOYSA-N
XLogP8.88
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.60
LogP ≤ 58.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[4-(5-pyrazin-2-ylpyrazin-2-yl)phenyl]-1,10-phenanthroline
CID 146248863
3-(4-propoxyphenyl)-1,10-phenanthroline
CID 174763082
3-[3-(1,10-phenanthrolin-3-yl)anthracen-2-yl]-1,10-phenanthroline
CID 170897527
3-[4-[4-(3,5-difluorophenyl)-6-[4-(1,10-phenanthrolin-3-yl)phenyl]-1λ3,3λ3,5λ3-triiodacyclohexa-1,3,5-trien-2-yl]phenyl]-1,10-phenanthroline
CID 163637292
3-(4-dibenzothiophen-2-ylphenyl)-1,10-phenanthroline
CID 90050319
N,N-bis[4-(1,10-phenanthrolin-3-yl)phenyl]-7-phenylphenanthren-2-amine
CID 170404750
3-[6-[3-(4-phenylphenyl)-5-quinolin-8-ylphenyl]-3-pyridinyl]-1,10-phenanthroline
CID 171459977
3-[6-(1,10-phenanthrolin-3-yl)-2-phenylpyrimidin-4-yl]-1,10-phenanthroline
CID 146474053
3-[6-[4-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]-3-pyridinyl]-1,10-phenanthroline
CID 167411895
10-[4-(1,10-phenanthrolin-2-yl)phenyl]benzo[f][1,10]phenanthroline
CID 121368463
3-(4-anthracen-9-ylnaphthalen-1-yl)-1,10-phenanthroline
CID 145221321
9-(4-naphthalen-2-ylphenyl)-1,7-phenanthroline
CID 59412911

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline?
The IUPAC name of 3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline (CID 118405011) is 3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline.
What is the SMILES notation for 3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline?
The canonical SMILES for 3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline is c1cnc2c(c1)ccc1cc(-c3ccc(-c4ccc(-c5cnc6c(ccc7cccnc76)c5)cc4)cc3)cnc12.
What is the InChIKey of 3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline?
The InChIKey is XDNLLKLKAMDGCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H22N4/c1-3-27-13-15-29-19-31(21-39-35(29)33(27)37-17-1)25-9-5-23(6-10-25)24-7-11-26(12-8-24)32-20-30-16-14-28-4-2-18-38-34(28)36(30)40-22-32/h1-22H.
What are the key properties of 3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline?
3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline has a molecular weight of 510.60 g/mol, XLogP of 8.88, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(1,10-phenanthrolin-3-yl)phenyl]phenyl]-1,10-phenanthroline is sourced from PubChem (CID 118405011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).