2-benzyl-3-[4-(2-benzylimidazo[4,5-f][1,10]phenanthrolin-3-yl)butyl]imidazo[4,5-f][1,10]phenanthroline

C44H34N8 — CID 163483461

IUPAC2-benzyl-3-[4-(2-benzylimidazo[4,5-f][1,10]phenanthrolin-3-yl)butyl]imidazo[4,5-f][1,10]phenanthroline
SMILESc1ccc(Cc2nc3c4cccnc4c4ncccc4c3n2CCCCn2c(Cc3ccccc3)nc3c4cccnc4c4ncccc4c32)cc1
InChIInChI=1S/C44H34N8/c1-3-13-29(14-4-1)27-35-49-41-31-17-9-21-45-37(31)39-33(19-11-23-47-39)43(41)51(35)25-7-8-26-52-36(28-30-15-5-2-6-16-30)50-42-32-18-10-22-46-38(32)40-34(44(42)52)20-12-24-48-40/h1-6,9-24H,7-8,25-28H2
InChIKeyCGNRDTXKNBACBB-UHFFFAOYSA-N
MW674.81 g/mol
LogP9.24
Rot. Bonds9

About 2-benzyl-3-[4-(2-benzylimidazo[4,5-f][1,10]phenanthrolin-3-yl)butyl]imidazo[4,5-f][1,10]phenanthroline

2-benzyl-3-[4-(2-benzylimidazo[4,5-f][1,10]phenanthrolin-3-yl)butyl]imidazo[4,5-f][1,10]phenanthroline (PubChem CID 163483461) has the molecular formula C44H34N8 and a molecular weight of 674.81 g/mol. Its IUPAC name is 2-benzyl-3-[4-(2-benzylimidazo[4,5-f][1,10]phenanthrolin-3-yl)butyl]imidazo[4,5-f][1,10]phenanthroline.

Molecular Properties

Compound Name2-benzyl-3-[4-(2-benzylimidazo[4,5-f][1,10]phenanthrolin-3-yl)butyl]imidazo[4,5-f][1,10]phenanthroline
PubChem CID163483461
Molecular FormulaC44H34N8
Molecular Weight674.81 g/mol
Exact Mass674.29
IUPAC Name2-benzyl-3-[4-(2-benzylimidazo[4,5-f][1,10]phenanthrolin-3-yl)butyl]imidazo[4,5-f][1,10]phenanthroline
SMILESc1ccc(Cc2nc3c4cccnc4c4ncccc4c3n2CCCCn2c(Cc3ccccc3)nc3c4cccnc4c4ncccc4c32)cc1
InChIInChI=1S/C44H34N8/c1-3-13-29(14-4-1)27-35-49-41-31-17-9-21-45-37(31)39-33(19-11-23-47-39)43(41)51(35)25-7-8-26-52-36(28-30-15-5-2-6-16-30)50-42-32-18-10-22-46-38(32)40-34(44(42)52)20-12-24-48-40/h1-6,9-24H,7-8,25-28H2
InChIKeyCGNRDTXKNBACBB-UHFFFAOYSA-N
XLogP9.24
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.81
LogP ≤ 59.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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N-[4-[4-amino-2-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-1-yl]butyl]methanesulfonamide
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CID 22320471
1-[4-[4-amino-2-[(4-methoxyphenyl)methyl]imidazo[4,5-c]quinolin-1-yl]butyl]-3-propylurea;molecular hydrogen
CID 161339693
2-butyl-1-[4-(quinolin-8-ylsulfanylamino)butyl]imidazo[4,5-c]quinolin-4-amine
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2-butyl-1-hexylimidazo[4,5-c]quinolin-4-amine
CID 157447950
2-ethyl-1-[4-(methylamino)butyl]imidazo[4,5-c][1,5]naphthyridin-4-amine
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2-benzyl-1-hexadecylbenzimidazole
CID 4627397
2-benzyl-1-butyl-4-methyl-6H-imidazo[4,5-c]pyridin-6-ide;yttrium
CID 59808759

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-3-[4-(2-benzylimidazo[4,5-f][1,10]phenanthrolin-3-yl)butyl]imidazo[4,5-f][1,10]phenanthroline?
The IUPAC name of 2-benzyl-3-[4-(2-benzylimidazo[4,5-f][1,10]phenanthrolin-3-yl)butyl]imidazo[4,5-f][1,10]phenanthroline (CID 163483461) is 2-benzyl-3-[4-(2-benzylimidazo[4,5-f][1,10]phenanthrolin-3-yl)butyl]imidazo[4,5-f][1,10]phenanthroline.
What is the SMILES notation for 2-benzyl-3-[4-(2-benzylimidazo[4,5-f][1,10]phenanthrolin-3-yl)butyl]imidazo[4,5-f][1,10]phenanthroline?
The canonical SMILES for 2-benzyl-3-[4-(2-benzylimidazo[4,5-f][1,10]phenanthrolin-3-yl)butyl]imidazo[4,5-f][1,10]phenanthroline is c1ccc(Cc2nc3c4cccnc4c4ncccc4c3n2CCCCn2c(Cc3ccccc3)nc3c4cccnc4c4ncccc4c32)cc1.
What is the InChIKey of 2-benzyl-3-[4-(2-benzylimidazo[4,5-f][1,10]phenanthrolin-3-yl)butyl]imidazo[4,5-f][1,10]phenanthroline?
The InChIKey is CGNRDTXKNBACBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H34N8/c1-3-13-29(14-4-1)27-35-49-41-31-17-9-21-45-37(31)39-33(19-11-23-47-39)43(41)51(35)25-7-8-26-52-36(28-30-15-5-2-6-16-30)50-42-32-18-10-22-46-38(32)40-34(44(42)52)20-12-24-48-40/h1-6,9-24H,7-8,25-28H2.
What are the key properties of 2-benzyl-3-[4-(2-benzylimidazo[4,5-f][1,10]phenanthrolin-3-yl)butyl]imidazo[4,5-f][1,10]phenanthroline?
2-benzyl-3-[4-(2-benzylimidazo[4,5-f][1,10]phenanthrolin-3-yl)butyl]imidazo[4,5-f][1,10]phenanthroline has a molecular weight of 674.81 g/mol, XLogP of 9.24, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-3-[4-(2-benzylimidazo[4,5-f][1,10]phenanthrolin-3-yl)butyl]imidazo[4,5-f][1,10]phenanthroline is sourced from PubChem (CID 163483461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).