3,4,5-trioctoxy-N-[4-[2-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-6-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl]benzamide

C126H182N6O12 — CID 101482613

IUPAC3,4,5-trioctoxy-N-[4-[2-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-6-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl]benzamide
SMILESCCCCCCCCOc1cc(C(=O)Nc2ccc(-c3ccnc(-c4cc(-c5ccc(NC(=O)c6cc(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c6)cc5)cc(-c5cc(-c6ccc(NC(=O)c7cc(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c7)cc6)ccn5)n4)c3)cc2)cc(OCCCCCCCC)c1OCCCCCCCC
InChIInChI=1S/C126H182N6O12/c1-10-19-28-37-46-55-80-136-115-93-105(94-116(137-81-56-47-38-29-20-11-2)121(115)142-86-61-52-43-34-25-16-7)124(133)129-108-70-64-99(65-71-108)102-76-78-127-111(89-102)113-91-104(101-68-74-110(75-69-101)131-126(135)107-97-119(140-84-59-50-41-32-23-14-5)123(144-88-63-54-45-36-27-18-9)120(98-107)141-85-60-51-42-33-24-15-6)92-114(132-113)112-90-103(77-79-128-112)100-66-72-109(73-67-100)130-125(134)106-95-117(138-82-57-48-39-30-21-12-3)122(143-87-62-53-44-35-26-17-8)118(96-106)139-83-58-49-40-31-22-13-4/h64-79,89-98H,10-63,80-88H2,1-9H3,(H,129,133)(H,130,134)(H,131,135)
InChIKeyNQMFZSJVCPOWNS-UHFFFAOYSA-N
MW1972.87 g/mol
LogP36.62
Rot. Bonds83

About 3,4,5-trioctoxy-N-[4-[2-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-6-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl]benzamide

3,4,5-trioctoxy-N-[4-[2-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-6-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl]benzamide (PubChem CID 101482613) has the molecular formula C126H182N6O12 and a molecular weight of 1972.87 g/mol. Its IUPAC name is 3,4,5-trioctoxy-N-[4-[2-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-6-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl]benzamide.

Molecular Properties

Compound Name3,4,5-trioctoxy-N-[4-[2-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-6-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl]benzamide
PubChem CID101482613
Molecular FormulaC126H182N6O12
Molecular Weight1972.87 g/mol
Exact Mass1971.38
IUPAC Name3,4,5-trioctoxy-N-[4-[2-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-6-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl]benzamide
SMILESCCCCCCCCOc1cc(C(=O)Nc2ccc(-c3ccnc(-c4cc(-c5ccc(NC(=O)c6cc(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c6)cc5)cc(-c5cc(-c6ccc(NC(=O)c7cc(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c7)cc6)ccn5)n4)c3)cc2)cc(OCCCCCCCC)c1OCCCCCCCC
InChIInChI=1S/C126H182N6O12/c1-10-19-28-37-46-55-80-136-115-93-105(94-116(137-81-56-47-38-29-20-11-2)121(115)142-86-61-52-43-34-25-16-7)124(133)129-108-70-64-99(65-71-108)102-76-78-127-111(89-102)113-91-104(101-68-74-110(75-69-101)131-126(135)107-97-119(140-84-59-50-41-32-23-14-5)123(144-88-63-54-45-36-27-18-9)120(98-107)141-85-60-51-42-33-24-15-6)92-114(132-113)112-90-103(77-79-128-112)100-66-72-109(73-67-100)130-125(134)106-95-117(138-82-57-48-39-30-21-12-3)122(143-87-62-53-44-35-26-17-8)118(96-106)139-83-58-49-40-31-22-13-4/h64-79,89-98H,10-63,80-88H2,1-9H3,(H,129,133)(H,130,134)(H,131,135)
InChIKeyNQMFZSJVCPOWNS-UHFFFAOYSA-N
XLogP36.62
TPSA209.04 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds83
Heavy Atoms144
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001972.87
LogP ≤ 536.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3,4,5-trioctoxy-N-[4-[2-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-6-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl]benzamide with MolForge

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Related Compounds

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CID 101044220
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Frequently Asked Questions

What is the IUPAC name of 3,4,5-trioctoxy-N-[4-[2-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-6-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl]benzamide?
The IUPAC name of 3,4,5-trioctoxy-N-[4-[2-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-6-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl]benzamide (CID 101482613) is 3,4,5-trioctoxy-N-[4-[2-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-6-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl]benzamide.
What is the SMILES notation for 3,4,5-trioctoxy-N-[4-[2-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-6-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl]benzamide?
The canonical SMILES for 3,4,5-trioctoxy-N-[4-[2-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-6-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl]benzamide is CCCCCCCCOc1cc(C(=O)Nc2ccc(-c3ccnc(-c4cc(-c5ccc(NC(=O)c6cc(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c6)cc5)cc(-c5cc(-c6ccc(NC(=O)c7cc(OCCCCCCCC)c(OCCCCCCCC)c(OCCCCCCCC)c7)cc6)ccn5)n4)c3)cc2)cc(OCCCCCCCC)c1OCCCCCCCC.
What is the InChIKey of 3,4,5-trioctoxy-N-[4-[2-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-6-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl]benzamide?
The InChIKey is NQMFZSJVCPOWNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C126H182N6O12/c1-10-19-28-37-46-55-80-136-115-93-105(94-116(137-81-56-47-38-29-20-11-2)121(115)142-86-61-52-43-34-25-16-7)124(133)129-108-70-64-99(65-71-108)102-76-78-127-111(89-102)113-91-104(101-68-74-110(75-69-101)131-126(135)107-97-119(140-84-59-50-41-32-23-14-5)123(144-88-63-54-45-36-27-18-9)120(98-107)141-85-60-51-42-33-24-15-6)92-114(132-113)112-90-103(77-79-128-112)100-66-72-109(73-67-100)130-125(134)106-95-117(138-82-57-48-39-30-21-12-3)122(143-87-62-53-44-35-26-17-8)118(96-106)139-83-58-49-40-31-22-13-4/h64-79,89-98H,10-63,80-88H2,1-9H3,(H,129,133)(H,130,134)(H,131,135).
What are the key properties of 3,4,5-trioctoxy-N-[4-[2-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-6-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl]benzamide?
3,4,5-trioctoxy-N-[4-[2-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-6-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl]benzamide has a molecular weight of 1972.87 g/mol, XLogP of 36.62, 83 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trioctoxy-N-[4-[2-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-6-[4-[4-[(3,4,5-trioctoxybenzoyl)amino]phenyl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl]phenyl]benzamide is sourced from PubChem (CID 101482613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).