[4-(3-methyl-2-pyridinyl)phenyl] 3-[2-[4-[5-[2-[4-[2-[3-benzo[h]quinolin-8-yloxycarbonyl-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]quinolin-5-yl]-2-pyridinyl]phenyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]benzoate

C115H74N6O4 — CID 126638764

IUPAC[4-(3-methyl-2-pyridinyl)phenyl] 3-[2-[4-[5-[2-[4-[2-[3-benzo[h]quinolin-8-yloxycarbonyl-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]quinolin-5-yl]-2-pyridinyl]phenyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]benzoate
SMILESCc1cccnc1-c1ccc(OC(=O)c2cc(-c3ccccc3-c3ccc(-c4ccccn4)cc3)cc(-c3ccccc3-c3ccc(-c4ccc(-c5cccc6nc(-c7ccc(-c8ccccc8-c8cc(C(=O)Oc9ccc%10c(ccc%11cccnc%11%10)c9)cc(-c9ccccc9-c9ccc(-c%10ccc%11ccccc%11n%10)cc9)c8)cc7)ccc56)cn4)cc3)c2)cc1
InChIInChI=1S/C115H74N6O4/c1-73-17-15-63-117-112(73)84-50-54-93(55-51-84)124-114(122)91-67-87(100-24-7-3-20-95(100)74-32-40-79(41-33-74)106-29-12-13-62-116-106)65-88(68-91)101-25-8-4-21-96(101)75-34-42-80(43-35-75)107-59-53-86(72-119-107)99-28-14-31-111-105(99)58-61-110(121-111)82-46-38-77(39-47-82)98-23-6-10-27-103(98)90-66-89(69-92(70-90)115(123)125-94-56-57-104-85(71-94)49-48-83-19-16-64-118-113(83)104)102-26-9-5-22-97(102)76-36-44-81(45-37-76)109-60-52-78-18-2-11-30-108(78)120-109/h2-72H,1H3
InChIKeyIMEOEYLFUMXNBP-UHFFFAOYSA-N
MW1603.89 g/mol
LogP28.75
Rot. Bonds18

About [4-(3-methyl-2-pyridinyl)phenyl] 3-[2-[4-[5-[2-[4-[2-[3-benzo[h]quinolin-8-yloxycarbonyl-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]quinolin-5-yl]-2-pyridinyl]phenyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]benzoate

[4-(3-methyl-2-pyridinyl)phenyl] 3-[2-[4-[5-[2-[4-[2-[3-benzo[h]quinolin-8-yloxycarbonyl-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]quinolin-5-yl]-2-pyridinyl]phenyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]benzoate (PubChem CID 126638764) has the molecular formula C115H74N6O4 and a molecular weight of 1603.89 g/mol. Its IUPAC name is [4-(3-methyl-2-pyridinyl)phenyl] 3-[2-[4-[5-[2-[4-[2-[3-benzo[h]quinolin-8-yloxycarbonyl-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]quinolin-5-yl]-2-pyridinyl]phenyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]benzoate.

Molecular Properties

Compound Name[4-(3-methyl-2-pyridinyl)phenyl] 3-[2-[4-[5-[2-[4-[2-[3-benzo[h]quinolin-8-yloxycarbonyl-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]quinolin-5-yl]-2-pyridinyl]phenyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]benzoate
PubChem CID126638764
Molecular FormulaC115H74N6O4
Molecular Weight1603.89 g/mol
Exact Mass1602.58
IUPAC Name[4-(3-methyl-2-pyridinyl)phenyl] 3-[2-[4-[5-[2-[4-[2-[3-benzo[h]quinolin-8-yloxycarbonyl-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]quinolin-5-yl]-2-pyridinyl]phenyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]benzoate
SMILESCc1cccnc1-c1ccc(OC(=O)c2cc(-c3ccccc3-c3ccc(-c4ccccn4)cc3)cc(-c3ccccc3-c3ccc(-c4ccc(-c5cccc6nc(-c7ccc(-c8ccccc8-c8cc(C(=O)Oc9ccc%10c(ccc%11cccnc%11%10)c9)cc(-c9ccccc9-c9ccc(-c%10ccc%11ccccc%11n%10)cc9)c8)cc7)ccc56)cn4)cc3)c2)cc1
InChIInChI=1S/C115H74N6O4/c1-73-17-15-63-117-112(73)84-50-54-93(55-51-84)124-114(122)91-67-87(100-24-7-3-20-95(100)74-32-40-79(41-33-74)106-29-12-13-62-116-106)65-88(68-91)101-25-8-4-21-96(101)75-34-42-80(43-35-75)107-59-53-86(72-119-107)99-28-14-31-111-105(99)58-61-110(121-111)82-46-38-77(39-47-82)98-23-6-10-27-103(98)90-66-89(69-92(70-90)115(123)125-94-56-57-104-85(71-94)49-48-83-19-16-64-118-113(83)104)102-26-9-5-22-97(102)76-36-44-81(45-37-76)109-60-52-78-18-2-11-30-108(78)120-109/h2-72H,1H3
InChIKeyIMEOEYLFUMXNBP-UHFFFAOYSA-N
XLogP28.75
TPSA129.94 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds18
Heavy Atoms125
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001603.89
LogP ≤ 528.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [4-(3-methyl-2-pyridinyl)phenyl] 3-[2-[4-[5-[2-[4-[2-[3-benzo[h]quinolin-8-yloxycarbonyl-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]quinolin-5-yl]-2-pyridinyl]phenyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(3-methyl-2-pyridinyl)phenyl] 3-[2-[4-[5-[2-[4-[2-[3-benzo[h]quinolin-8-yloxycarbonyl-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]quinolin-5-yl]-2-pyridinyl]phenyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]benzoate?
The IUPAC name of [4-(3-methyl-2-pyridinyl)phenyl] 3-[2-[4-[5-[2-[4-[2-[3-benzo[h]quinolin-8-yloxycarbonyl-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]quinolin-5-yl]-2-pyridinyl]phenyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]benzoate (CID 126638764) is [4-(3-methyl-2-pyridinyl)phenyl] 3-[2-[4-[5-[2-[4-[2-[3-benzo[h]quinolin-8-yloxycarbonyl-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]quinolin-5-yl]-2-pyridinyl]phenyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]benzoate.
What is the SMILES notation for [4-(3-methyl-2-pyridinyl)phenyl] 3-[2-[4-[5-[2-[4-[2-[3-benzo[h]quinolin-8-yloxycarbonyl-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]quinolin-5-yl]-2-pyridinyl]phenyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]benzoate?
The canonical SMILES for [4-(3-methyl-2-pyridinyl)phenyl] 3-[2-[4-[5-[2-[4-[2-[3-benzo[h]quinolin-8-yloxycarbonyl-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]quinolin-5-yl]-2-pyridinyl]phenyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]benzoate is Cc1cccnc1-c1ccc(OC(=O)c2cc(-c3ccccc3-c3ccc(-c4ccccn4)cc3)cc(-c3ccccc3-c3ccc(-c4ccc(-c5cccc6nc(-c7ccc(-c8ccccc8-c8cc(C(=O)Oc9ccc%10c(ccc%11cccnc%11%10)c9)cc(-c9ccccc9-c9ccc(-c%10ccc%11ccccc%11n%10)cc9)c8)cc7)ccc56)cn4)cc3)c2)cc1.
What is the InChIKey of [4-(3-methyl-2-pyridinyl)phenyl] 3-[2-[4-[5-[2-[4-[2-[3-benzo[h]quinolin-8-yloxycarbonyl-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]quinolin-5-yl]-2-pyridinyl]phenyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]benzoate?
The InChIKey is IMEOEYLFUMXNBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C115H74N6O4/c1-73-17-15-63-117-112(73)84-50-54-93(55-51-84)124-114(122)91-67-87(100-24-7-3-20-95(100)74-32-40-79(41-33-74)106-29-12-13-62-116-106)65-88(68-91)101-25-8-4-21-96(101)75-34-42-80(43-35-75)107-59-53-86(72-119-107)99-28-14-31-111-105(99)58-61-110(121-111)82-46-38-77(39-47-82)98-23-6-10-27-103(98)90-66-89(69-92(70-90)115(123)125-94-56-57-104-85(71-94)49-48-83-19-16-64-118-113(83)104)102-26-9-5-22-97(102)76-36-44-81(45-37-76)109-60-52-78-18-2-11-30-108(78)120-109/h2-72H,1H3.
What are the key properties of [4-(3-methyl-2-pyridinyl)phenyl] 3-[2-[4-[5-[2-[4-[2-[3-benzo[h]quinolin-8-yloxycarbonyl-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]quinolin-5-yl]-2-pyridinyl]phenyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]benzoate?
[4-(3-methyl-2-pyridinyl)phenyl] 3-[2-[4-[5-[2-[4-[2-[3-benzo[h]quinolin-8-yloxycarbonyl-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]quinolin-5-yl]-2-pyridinyl]phenyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]benzoate has a molecular weight of 1603.89 g/mol, XLogP of 28.75, 18 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-methyl-2-pyridinyl)phenyl] 3-[2-[4-[5-[2-[4-[2-[3-benzo[h]quinolin-8-yloxycarbonyl-5-[2-(4-quinolin-2-ylphenyl)phenyl]phenyl]phenyl]phenyl]quinolin-5-yl]-2-pyridinyl]phenyl]phenyl]-5-[2-(4-pyridin-2-ylphenyl)phenyl]benzoate is sourced from PubChem (CID 126638764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).