3-phenyl-5-[4-(2-phenyl-3aH-indol-5-yl)phenyl]benzo[i][1,9]phenanthroline

C42H27N3 — CID 164810970

IUPAC3-phenyl-5-[4-(2-phenyl-3aH-indol-5-yl)phenyl]benzo[i][1,9]phenanthroline
SMILESC1=CC2=NC(c3ccccc3)=CC2C=C1c1ccc(-c2nc3ccccc3c3ccc4ccc(-c5ccccc5)nc4c23)cc1
InChIInChI=1S/C42H27N3/c1-3-9-28(10-4-1)36-23-20-31-19-22-35-34-13-7-8-14-38(34)45-42(40(35)41(31)44-36)30-17-15-27(16-18-30)32-21-24-37-33(25-32)26-39(43-37)29-11-5-2-6-12-29/h1-26,33H
InChIKeyLHLAOBLHVWIEBM-UHFFFAOYSA-N
MW573.70 g/mol
LogP10.34
Rot. Bonds4

About 3-phenyl-5-[4-(2-phenyl-3aH-indol-5-yl)phenyl]benzo[i][1,9]phenanthroline

3-phenyl-5-[4-(2-phenyl-3aH-indol-5-yl)phenyl]benzo[i][1,9]phenanthroline (PubChem CID 164810970) has the molecular formula C42H27N3 and a molecular weight of 573.70 g/mol. Its IUPAC name is 3-phenyl-5-[4-(2-phenyl-3aH-indol-5-yl)phenyl]benzo[i][1,9]phenanthroline.

Molecular Properties

Compound Name3-phenyl-5-[4-(2-phenyl-3aH-indol-5-yl)phenyl]benzo[i][1,9]phenanthroline
PubChem CID164810970
Molecular FormulaC42H27N3
Molecular Weight573.70 g/mol
Exact Mass573.22
IUPAC Name3-phenyl-5-[4-(2-phenyl-3aH-indol-5-yl)phenyl]benzo[i][1,9]phenanthroline
SMILESC1=CC2=NC(c3ccccc3)=CC2C=C1c1ccc(-c2nc3ccccc3c3ccc4ccc(-c5ccccc5)nc4c23)cc1
InChIInChI=1S/C42H27N3/c1-3-9-28(10-4-1)36-23-20-31-19-22-35-34-13-7-8-14-38(34)45-42(40(35)41(31)44-36)30-17-15-27(16-18-30)32-21-24-37-33(25-32)26-39(43-37)29-11-5-2-6-12-29/h1-26,33H
InChIKeyLHLAOBLHVWIEBM-UHFFFAOYSA-N
XLogP10.34
TPSA38.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 510.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-[4-(4-diphenylphosphorylphenyl)phenyl]-3-phenylbenzo[i][1,9]phenanthroline
CID 164810755
22-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]-21-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 146230955
5-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline
CID 164811038
5-[4-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline;5-[4-[6-(4,6-diphenyl-1,3,5-triazin-2-yl)naphthalen-2-yl]phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline;5-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline;5-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-3-naphthalen-2-ylbenzo[i][1,9]phenanthroline
CID 165024798
9-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]-3,5-diphenylbenzo[i][1,9]phenanthroline
CID 164810906
5-[4-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]benzo[i]phenanthridine;3-[4-[3-[4-[4-phenyl-6-(4-phenylphenyl)-1,3,5-triazin-2-yl]phenyl]phenyl]phenyl]naphtho[1,2-h]quinoline
CID 157082509
2-[4-(6-phenanthridin-6-yl-2-pyridinyl)phenyl]-9-phenyl-1,10-phenanthroline
CID 171832717
21-[4-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]phenyl]-22-azapentacyclo[12.8.0.02,7.08,13.015,20]docosa-1(14),2,4,6,8,10,12,15,17,19,21-undecaene
CID 146231003
5-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]-2-phenylbenzo[c][2,7]phenanthroline
CID 164810903
N,N-diphenyl-6-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]benzo[k]phenanthridin-11-amine
CID 171055196
22-phenyl-21-azapentacyclo[12.8.0.02,11.03,8.015,20]docosa-1(14),2(11),3,5,7,9,12,15,17,19,21-undecaene
CID 102575724
22-[4-(9-phenyl-1,10-phenanthrolin-2-yl)phenyl]spiro[3-thia-21-azapentacyclo[12.8.0.02,11.04,9.015,20]docosa-1(14),2(11),4,6,8,12,15,17,19,21-decaene-10,9'-fluorene]
CID 146934967

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-5-[4-(2-phenyl-3aH-indol-5-yl)phenyl]benzo[i][1,9]phenanthroline?
The IUPAC name of 3-phenyl-5-[4-(2-phenyl-3aH-indol-5-yl)phenyl]benzo[i][1,9]phenanthroline (CID 164810970) is 3-phenyl-5-[4-(2-phenyl-3aH-indol-5-yl)phenyl]benzo[i][1,9]phenanthroline.
What is the SMILES notation for 3-phenyl-5-[4-(2-phenyl-3aH-indol-5-yl)phenyl]benzo[i][1,9]phenanthroline?
The canonical SMILES for 3-phenyl-5-[4-(2-phenyl-3aH-indol-5-yl)phenyl]benzo[i][1,9]phenanthroline is C1=CC2=NC(c3ccccc3)=CC2C=C1c1ccc(-c2nc3ccccc3c3ccc4ccc(-c5ccccc5)nc4c23)cc1.
What is the InChIKey of 3-phenyl-5-[4-(2-phenyl-3aH-indol-5-yl)phenyl]benzo[i][1,9]phenanthroline?
The InChIKey is LHLAOBLHVWIEBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N3/c1-3-9-28(10-4-1)36-23-20-31-19-22-35-34-13-7-8-14-38(34)45-42(40(35)41(31)44-36)30-17-15-27(16-18-30)32-21-24-37-33(25-32)26-39(43-37)29-11-5-2-6-12-29/h1-26,33H.
What are the key properties of 3-phenyl-5-[4-(2-phenyl-3aH-indol-5-yl)phenyl]benzo[i][1,9]phenanthroline?
3-phenyl-5-[4-(2-phenyl-3aH-indol-5-yl)phenyl]benzo[i][1,9]phenanthroline has a molecular weight of 573.70 g/mol, XLogP of 10.34, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-5-[4-(2-phenyl-3aH-indol-5-yl)phenyl]benzo[i][1,9]phenanthroline is sourced from PubChem (CID 164810970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).