2-[3-methyl-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline

C49H30N6 — CID 144635240

IUPAC2-[3-methyl-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
SMILESCc1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7ccc8cccnc8c7n6)c5)nc4c3n2)c1
InChIInChI=1S/C49H30N6/c1-29-25-38(42-21-17-33-12-10-31-8-4-24-51-45(31)47(33)54-42)28-39(26-29)43-22-18-35-14-13-34-16-20-41(53-48(34)49(35)55-43)37-6-2-5-36(27-37)40-19-15-32-11-9-30-7-3-23-50-44(30)46(32)52-40/h2-28H,1H3
InChIKeyBDNCBPILQQKIBO-UHFFFAOYSA-N
MW702.82 g/mol
LogP11.95
Rot. Bonds4

About 2-[3-methyl-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline

2-[3-methyl-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (PubChem CID 144635240) has the molecular formula C49H30N6 and a molecular weight of 702.82 g/mol. Its IUPAC name is 2-[3-methyl-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.

Molecular Properties

Compound Name2-[3-methyl-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
PubChem CID144635240
Molecular FormulaC49H30N6
Molecular Weight702.82 g/mol
Exact Mass702.25
IUPAC Name2-[3-methyl-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
SMILESCc1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7ccc8cccnc8c7n6)c5)nc4c3n2)c1
InChIInChI=1S/C49H30N6/c1-29-25-38(42-21-17-33-12-10-31-8-4-24-51-45(31)47(33)54-42)28-39(26-29)43-22-18-35-14-13-34-16-20-41(53-48(34)49(35)55-43)37-6-2-5-36(27-37)40-19-15-32-11-9-30-7-3-23-50-44(30)46(32)52-40/h2-28H,1H3
InChIKeyBDNCBPILQQKIBO-UHFFFAOYSA-N
XLogP11.95
TPSA77.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.82
LogP ≤ 511.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3,5-dimethylphenyl)-9-[3-[9-(3,5-dimethylphenyl)-1,10-phenanthrolin-2-yl]phenyl]-1,10-phenanthroline
CID 59010486
2-(3-phenylphenyl)-1,10-phenanthroline
CID 118188250
2-methyl-9-[4-(9-methyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline;2-[3-[3-(1,10-phenanthrolin-2-yl)phenyl]phenyl]-1,10-phenanthroline;2-phenyl-9-[3-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 159054381
2-[3-(2,3,5,6-tetraphenyl-4-pyridinyl)phenyl]-1,10-phenanthroline
CID 167363724
7-methyl-2-[3-[3-(1,10-phenanthrolin-5-yl)phenyl]phenyl]-1,10-phenanthroline
CID 138662447
2-[3-(3-naphthalen-2-ylquinoxalin-2-yl)phenyl]-1,10-phenanthroline
CID 171732224
2-[3-[10-(4-phenylphenyl)anthracen-9-yl]phenyl]-1,10-phenanthroline
CID 121460929
2-[3-[7-(2-phenylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
CID 155023081
2-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-5-phenylphenyl]-1,10-phenanthroline
CID 142752628
2-[2,6-bis(4-phenylphenyl)-4-pyridinyl]-1,10-phenanthroline
CID 146474012
8-(3-quinolin-8-ylphenyl)quinoline
CID 90955641
2,9-bis[3-diethylphosphoryl-5-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline
CID 118445514

Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The IUPAC name of 2-[3-methyl-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline (CID 144635240) is 2-[3-methyl-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline.
What is the SMILES notation for 2-[3-methyl-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The canonical SMILES for 2-[3-methyl-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is Cc1cc(-c2ccc3ccc4cccnc4c3n2)cc(-c2ccc3ccc4ccc(-c5cccc(-c6ccc7ccc8cccnc8c7n6)c5)nc4c3n2)c1.
What is the InChIKey of 2-[3-methyl-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
The InChIKey is BDNCBPILQQKIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H30N6/c1-29-25-38(42-21-17-33-12-10-31-8-4-24-51-45(31)47(33)54-42)28-39(26-29)43-22-18-35-14-13-34-16-20-41(53-48(34)49(35)55-43)37-6-2-5-36(27-37)40-19-15-32-11-9-30-7-3-23-50-44(30)46(32)52-40/h2-28H,1H3.
What are the key properties of 2-[3-methyl-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline?
2-[3-methyl-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline has a molecular weight of 702.82 g/mol, XLogP of 11.95, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-5-(1,10-phenanthrolin-2-yl)phenyl]-9-[3-(1,10-phenanthrolin-2-yl)phenyl]-1,10-phenanthroline is sourced from PubChem (CID 144635240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).