4-[4-[4-[9-benzyl-8-(2-benzylphenyl)phenanthridin-6-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline

C61H41N3 — CID 166987984

IUPAC4-[4-[4-[9-benzyl-8-(2-benzylphenyl)phenanthridin-6-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline
SMILESc1ccc(Cc2ccccc2-c2cc3c(-c4ccc(-c5ccc(-c6ccnc7c6ccc6cccnc67)c6ccccc56)cc4)nc4ccccc4c3cc2Cc2ccccc2)cc1
InChIInChI=1S/C61H41N3/c1-3-14-40(15-4-1)36-45-18-7-8-20-47(45)55-39-57-56(38-46(55)37-41-16-5-2-6-17-41)53-23-11-12-24-58(53)64-59(57)44-27-25-42(26-28-44)48-31-32-51(50-22-10-9-21-49(48)50)52-33-35-63-61-54(52)30-29-43-19-13-34-62-60(43)61/h1-35,38-39H,36-37H2
InChIKeyQZZZEGWYEYJAOU-UHFFFAOYSA-N
MW816.02 g/mol
LogP15.49
Rot. Bonds8

About 4-[4-[4-[9-benzyl-8-(2-benzylphenyl)phenanthridin-6-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline

4-[4-[4-[9-benzyl-8-(2-benzylphenyl)phenanthridin-6-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline (PubChem CID 166987984) has the molecular formula C61H41N3 and a molecular weight of 816.02 g/mol. Its IUPAC name is 4-[4-[4-[9-benzyl-8-(2-benzylphenyl)phenanthridin-6-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline.

Molecular Properties

Compound Name4-[4-[4-[9-benzyl-8-(2-benzylphenyl)phenanthridin-6-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline
PubChem CID166987984
Molecular FormulaC61H41N3
Molecular Weight816.02 g/mol
Exact Mass815.33
IUPAC Name4-[4-[4-[9-benzyl-8-(2-benzylphenyl)phenanthridin-6-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline
SMILESc1ccc(Cc2ccccc2-c2cc3c(-c4ccc(-c5ccc(-c6ccnc7c6ccc6cccnc67)c6ccccc56)cc4)nc4ccccc4c3cc2Cc2ccccc2)cc1
InChIInChI=1S/C61H41N3/c1-3-14-40(15-4-1)36-45-18-7-8-20-47(45)55-39-57-56(38-46(55)37-41-16-5-2-6-17-41)53-23-11-12-24-58(53)64-59(57)44-27-25-42(26-28-44)48-31-32-51(50-22-10-9-21-49(48)50)52-33-35-63-61-54(52)30-29-43-19-13-34-62-60(43)61/h1-35,38-39H,36-37H2
InChIKeyQZZZEGWYEYJAOU-UHFFFAOYSA-N
XLogP15.49
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.02
LogP ≤ 515.49
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

21-[3-[7-(1,10-phenanthrolin-4-yl)triphenylen-2-yl]phenyl]-10,10-diphenyl-20-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene
CID 146408753
7-[4-[4-[3-(4-phenylphenyl)quinoxalin-2-yl]naphthalen-1-yl]phenyl]benzo[h]quinoline
CID 155792487
4-benzyl-7-phenyl-1,10-phenanthroline
CID 142216618
22-[3-[5-(1,10-phenanthrolin-4-yl)quinolin-8-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 146231307
7-[7-(1,10-phenanthrolin-4-yl)phenanthren-2-yl]benzo[b][1,10]phenanthroline
CID 134559203
4-[6-[4-[6-(1,10-phenanthrolin-4-yl)naphthalen-2-yl]-6-phenyl-1,3,5-triazin-2-yl]naphthalen-2-yl]-1,10-phenanthroline
CID 137484448
6-[4-(1,10-phenanthrolin-4-yl)phenyl]-N,N-diphenylbenzo[k]phenanthridin-4-amine
CID 171054891
6-[3-[4-(1,10-phenanthrolin-5-yl)phenyl]phenyl]benzo[k]phenanthridine
CID 135199013
6-[3-[6-(1,10-phenanthrolin-4-yl)-3-pyridinyl]phenyl]benzo[k]phenanthridine
CID 146408560
5-[4-[4-[4-(1,10-phenanthrolin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzo[b][1,10]phenanthroline
CID 137472822
13-phenylquinolino[3,4-b][1,10]phenanthroline
CID 163799211
4-(3-phenanthren-9-ylphenyl)-1,10-phenanthroline
CID 168853179

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[9-benzyl-8-(2-benzylphenyl)phenanthridin-6-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline?
The IUPAC name of 4-[4-[4-[9-benzyl-8-(2-benzylphenyl)phenanthridin-6-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline (CID 166987984) is 4-[4-[4-[9-benzyl-8-(2-benzylphenyl)phenanthridin-6-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline.
What is the SMILES notation for 4-[4-[4-[9-benzyl-8-(2-benzylphenyl)phenanthridin-6-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline?
The canonical SMILES for 4-[4-[4-[9-benzyl-8-(2-benzylphenyl)phenanthridin-6-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline is c1ccc(Cc2ccccc2-c2cc3c(-c4ccc(-c5ccc(-c6ccnc7c6ccc6cccnc67)c6ccccc56)cc4)nc4ccccc4c3cc2Cc2ccccc2)cc1.
What is the InChIKey of 4-[4-[4-[9-benzyl-8-(2-benzylphenyl)phenanthridin-6-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline?
The InChIKey is QZZZEGWYEYJAOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H41N3/c1-3-14-40(15-4-1)36-45-18-7-8-20-47(45)55-39-57-56(38-46(55)37-41-16-5-2-6-17-41)53-23-11-12-24-58(53)64-59(57)44-27-25-42(26-28-44)48-31-32-51(50-22-10-9-21-49(48)50)52-33-35-63-61-54(52)30-29-43-19-13-34-62-60(43)61/h1-35,38-39H,36-37H2.
What are the key properties of 4-[4-[4-[9-benzyl-8-(2-benzylphenyl)phenanthridin-6-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline?
4-[4-[4-[9-benzyl-8-(2-benzylphenyl)phenanthridin-6-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline has a molecular weight of 816.02 g/mol, XLogP of 15.49, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-[9-benzyl-8-(2-benzylphenyl)phenanthridin-6-yl]phenyl]naphthalen-1-yl]-1,10-phenanthroline is sourced from PubChem (CID 166987984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).