5-[1-[6,9-bis(1,10-phenanthrolin-5-yl)decyl]-5,11,16,19-tetrakis(1,10-phenanthrolin-5-yl)tetracosyl]-1,10-phenanthroline

C118H112N14 — CID 88942116

IUPAC5-[1-[6,9-bis(1,10-phenanthrolin-5-yl)decyl]-5,11,16,19-tetrakis(1,10-phenanthrolin-5-yl)tetracosyl]-1,10-phenanthroline
SMILESCCCCCC(CCC(CCCCC(CCCCCC(CCCC(CCCCCC(CCC(C)c1cc2cccnc2c2ncccc12)c1cc2cccnc2c2ncccc12)c1cc2cccnc2c2ncccc12)c1cc2cccnc2c2ncccc12)c1cc2cccnc2c2ncccc12)c1cc2cccnc2c2ncccc12)c1cc2cccnc2c2ncccc12
InChIInChI=1S/C118H112N14/c1-3-4-7-29-82(103-75-89-43-20-61-124-110(89)117-96(103)50-27-68-131-117)54-55-83(104-76-90-44-21-62-125-111(90)118-97(104)51-28-69-132-118)35-13-12-34-78(99-71-85-39-16-57-120-106(85)113-92(99)46-23-64-127-113)30-8-5-9-31-79(100-72-86-40-17-58-121-107(86)114-93(100)47-24-65-128-114)36-14-37-80(101-73-87-41-18-59-122-108(87)115-94(101)48-25-66-129-115)32-10-6-11-33-81(102-74-88-42-19-60-123-109(88)116-95(102)49-26-67-130-116)53-52-77(2)98-70-84-38-15-56-119-105(84)112-91(98)45-22-63-126-112/h15-28,38-51,56-83H,3-14,29-37,52-55H2,1-2H3
InChIKeyWWJQVQKUKQSPLZ-UHFFFAOYSA-N
MW1726.29 g/mol
LogP30.94
Rot. Bonds38

About 5-[1-[6,9-bis(1,10-phenanthrolin-5-yl)decyl]-5,11,16,19-tetrakis(1,10-phenanthrolin-5-yl)tetracosyl]-1,10-phenanthroline

5-[1-[6,9-bis(1,10-phenanthrolin-5-yl)decyl]-5,11,16,19-tetrakis(1,10-phenanthrolin-5-yl)tetracosyl]-1,10-phenanthroline (PubChem CID 88942116) has the molecular formula C118H112N14 and a molecular weight of 1726.29 g/mol. Its IUPAC name is 5-[1-[6,9-bis(1,10-phenanthrolin-5-yl)decyl]-5,11,16,19-tetrakis(1,10-phenanthrolin-5-yl)tetracosyl]-1,10-phenanthroline.

Molecular Properties

Compound Name5-[1-[6,9-bis(1,10-phenanthrolin-5-yl)decyl]-5,11,16,19-tetrakis(1,10-phenanthrolin-5-yl)tetracosyl]-1,10-phenanthroline
PubChem CID88942116
Molecular FormulaC118H112N14
Molecular Weight1726.29 g/mol
Exact Mass1724.92
IUPAC Name5-[1-[6,9-bis(1,10-phenanthrolin-5-yl)decyl]-5,11,16,19-tetrakis(1,10-phenanthrolin-5-yl)tetracosyl]-1,10-phenanthroline
SMILESCCCCCC(CCC(CCCCC(CCCCCC(CCCC(CCCCCC(CCC(C)c1cc2cccnc2c2ncccc12)c1cc2cccnc2c2ncccc12)c1cc2cccnc2c2ncccc12)c1cc2cccnc2c2ncccc12)c1cc2cccnc2c2ncccc12)c1cc2cccnc2c2ncccc12)c1cc2cccnc2c2ncccc12
InChIInChI=1S/C118H112N14/c1-3-4-7-29-82(103-75-89-43-20-61-124-110(89)117-96(103)50-27-68-131-117)54-55-83(104-76-90-44-21-62-125-111(90)118-97(104)51-28-69-132-118)35-13-12-34-78(99-71-85-39-16-57-120-106(85)113-92(99)46-23-64-127-113)30-8-5-9-31-79(100-72-86-40-17-58-121-107(86)114-93(100)47-24-65-128-114)36-14-37-80(101-73-87-41-18-59-122-108(87)115-94(101)48-25-66-129-115)32-10-6-11-33-81(102-74-88-42-19-60-123-109(88)116-95(102)49-26-67-130-116)53-52-77(2)98-70-84-38-15-56-119-105(84)112-91(98)45-22-63-126-112/h15-28,38-51,56-83H,3-14,29-37,52-55H2,1-2H3
InChIKeyWWJQVQKUKQSPLZ-UHFFFAOYSA-N
XLogP30.94
TPSA180.46 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds38
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001726.29
LogP ≤ 530.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 5-[1-[6,9-bis(1,10-phenanthrolin-5-yl)decyl]-5,11,16,19-tetrakis(1,10-phenanthrolin-5-yl)tetracosyl]-1,10-phenanthroline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[6,9-bis(1,10-phenanthrolin-5-yl)decyl]-5,11,16,19-tetrakis(1,10-phenanthrolin-5-yl)tetracosyl]-1,10-phenanthroline?
The IUPAC name of 5-[1-[6,9-bis(1,10-phenanthrolin-5-yl)decyl]-5,11,16,19-tetrakis(1,10-phenanthrolin-5-yl)tetracosyl]-1,10-phenanthroline (CID 88942116) is 5-[1-[6,9-bis(1,10-phenanthrolin-5-yl)decyl]-5,11,16,19-tetrakis(1,10-phenanthrolin-5-yl)tetracosyl]-1,10-phenanthroline.
What is the SMILES notation for 5-[1-[6,9-bis(1,10-phenanthrolin-5-yl)decyl]-5,11,16,19-tetrakis(1,10-phenanthrolin-5-yl)tetracosyl]-1,10-phenanthroline?
The canonical SMILES for 5-[1-[6,9-bis(1,10-phenanthrolin-5-yl)decyl]-5,11,16,19-tetrakis(1,10-phenanthrolin-5-yl)tetracosyl]-1,10-phenanthroline is CCCCCC(CCC(CCCCC(CCCCCC(CCCC(CCCCCC(CCC(C)c1cc2cccnc2c2ncccc12)c1cc2cccnc2c2ncccc12)c1cc2cccnc2c2ncccc12)c1cc2cccnc2c2ncccc12)c1cc2cccnc2c2ncccc12)c1cc2cccnc2c2ncccc12)c1cc2cccnc2c2ncccc12.
What is the InChIKey of 5-[1-[6,9-bis(1,10-phenanthrolin-5-yl)decyl]-5,11,16,19-tetrakis(1,10-phenanthrolin-5-yl)tetracosyl]-1,10-phenanthroline?
The InChIKey is WWJQVQKUKQSPLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C118H112N14/c1-3-4-7-29-82(103-75-89-43-20-61-124-110(89)117-96(103)50-27-68-131-117)54-55-83(104-76-90-44-21-62-125-111(90)118-97(104)51-28-69-132-118)35-13-12-34-78(99-71-85-39-16-57-120-106(85)113-92(99)46-23-64-127-113)30-8-5-9-31-79(100-72-86-40-17-58-121-107(86)114-93(100)47-24-65-128-114)36-14-37-80(101-73-87-41-18-59-122-108(87)115-94(101)48-25-66-129-115)32-10-6-11-33-81(102-74-88-42-19-60-123-109(88)116-95(102)49-26-67-130-116)53-52-77(2)98-70-84-38-15-56-119-105(84)112-91(98)45-22-63-126-112/h15-28,38-51,56-83H,3-14,29-37,52-55H2,1-2H3.
What are the key properties of 5-[1-[6,9-bis(1,10-phenanthrolin-5-yl)decyl]-5,11,16,19-tetrakis(1,10-phenanthrolin-5-yl)tetracosyl]-1,10-phenanthroline?
5-[1-[6,9-bis(1,10-phenanthrolin-5-yl)decyl]-5,11,16,19-tetrakis(1,10-phenanthrolin-5-yl)tetracosyl]-1,10-phenanthroline has a molecular weight of 1726.29 g/mol, XLogP of 30.94, 38 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[6,9-bis(1,10-phenanthrolin-5-yl)decyl]-5,11,16,19-tetrakis(1,10-phenanthrolin-5-yl)tetracosyl]-1,10-phenanthroline is sourced from PubChem (CID 88942116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).