1-N,3-N,5-N-tris[2-[3-[[3,4,5-tris[(3R)-3,7-dimethyloctoxy]benzoyl]amino]-2-pyridinyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide

C150H222N12O15 — CID 177485443

IUPAC1-N,3-N,5-N-tris[2-[3-[[3,4,5-tris[(3R)-3,7-dimethyloctoxy]benzoyl]amino]-2-pyridinyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide
SMILESCC(C)CCC[C@@H](C)CCOc1cc(C(=O)Nc2cccnc2-c2ncccc2NC(=O)c2cc(C(=O)Nc3cccnc3-c3ncccc3NC(=O)c3cc(OCC[C@H](C)CCCC(C)C)c(OCC[C@H](C)CCCC(C)C)c(OCC[C@H](C)CCCC(C)C)c3)cc(C(=O)Nc3cccnc3-c3ncccc3NC(=O)c3cc(OCC[C@H](C)CCCC(C)C)c(OCC[C@H](C)CCCC(C)C)c(OCC[C@H](C)CCCC(C)C)c3)c2)cc(OCC[C@H](C)CCCC(C)C)c1OCC[C@H](C)CCCC(C)C
InChIInChI=1S/C150H222N12O15/c1-100(2)43-28-52-109(19)67-82-169-130-94-121(95-131(170-83-68-110(20)53-29-44-101(3)4)142(130)175-88-73-115(25)58-34-49-106(13)14)148(166)160-127-64-40-79-154-139(127)136-124(61-37-76-151-136)157-145(163)118-91-119(146(164)158-125-62-38-77-152-137(125)140-128(65-41-80-155-140)161-149(167)122-96-132(171-84-69-111(21)54-30-45-102(5)6)143(176-89-74-116(26)59-35-50-107(15)16)133(97-122)172-85-70-112(22)55-31-46-103(7)8)93-120(92-118)147(165)159-126-63-39-78-153-138(126)141-129(66-42-81-156-141)162-150(168)123-98-134(173-86-71-113(23)56-32-47-104(9)10)144(177-90-75-117(27)60-36-51-108(17)18)135(99-123)174-87-72-114(24)57-33-48-105(11)12/h37-42,61-66,76-81,91-117H,28-36,43-60,67-75,82-90H2,1-27H3,(H,157,163)(H,158,164)(H,159,165)(H,160,166)(H,161,167)(H,162,168)/t109-,110-,111-,112-,113-,114-,115-,116-,117-/m1/s1
InChIKeyQFHCXVIOGJSSGU-SDKVRKQLSA-N
MW2433.49 g/mol
LogP39.65
Rot. Bonds87

About 1-N,3-N,5-N-tris[2-[3-[[3,4,5-tris[(3R)-3,7-dimethyloctoxy]benzoyl]amino]-2-pyridinyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide

1-N,3-N,5-N-tris[2-[3-[[3,4,5-tris[(3R)-3,7-dimethyloctoxy]benzoyl]amino]-2-pyridinyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide (PubChem CID 177485443) has the molecular formula C150H222N12O15 and a molecular weight of 2433.49 g/mol. Its IUPAC name is 1-N,3-N,5-N-tris[2-[3-[[3,4,5-tris[(3R)-3,7-dimethyloctoxy]benzoyl]amino]-2-pyridinyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide.

Molecular Properties

Compound Name1-N,3-N,5-N-tris[2-[3-[[3,4,5-tris[(3R)-3,7-dimethyloctoxy]benzoyl]amino]-2-pyridinyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide
PubChem CID177485443
Molecular FormulaC150H222N12O15
Molecular Weight2433.49 g/mol
Exact Mass2431.70
IUPAC Name1-N,3-N,5-N-tris[2-[3-[[3,4,5-tris[(3R)-3,7-dimethyloctoxy]benzoyl]amino]-2-pyridinyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide
SMILESCC(C)CCC[C@@H](C)CCOc1cc(C(=O)Nc2cccnc2-c2ncccc2NC(=O)c2cc(C(=O)Nc3cccnc3-c3ncccc3NC(=O)c3cc(OCC[C@H](C)CCCC(C)C)c(OCC[C@H](C)CCCC(C)C)c(OCC[C@H](C)CCCC(C)C)c3)cc(C(=O)Nc3cccnc3-c3ncccc3NC(=O)c3cc(OCC[C@H](C)CCCC(C)C)c(OCC[C@H](C)CCCC(C)C)c(OCC[C@H](C)CCCC(C)C)c3)c2)cc(OCC[C@H](C)CCCC(C)C)c1OCC[C@H](C)CCCC(C)C
InChIInChI=1S/C150H222N12O15/c1-100(2)43-28-52-109(19)67-82-169-130-94-121(95-131(170-83-68-110(20)53-29-44-101(3)4)142(130)175-88-73-115(25)58-34-49-106(13)14)148(166)160-127-64-40-79-154-139(127)136-124(61-37-76-151-136)157-145(163)118-91-119(146(164)158-125-62-38-77-152-137(125)140-128(65-41-80-155-140)161-149(167)122-96-132(171-84-69-111(21)54-30-45-102(5)6)143(176-89-74-116(26)59-35-50-107(15)16)133(97-122)172-85-70-112(22)55-31-46-103(7)8)93-120(92-118)147(165)159-126-63-39-78-153-138(126)141-129(66-42-81-156-141)162-150(168)123-98-134(173-86-71-113(23)56-32-47-104(9)10)144(177-90-75-117(27)60-36-51-108(17)18)135(99-123)174-87-72-114(24)57-33-48-105(11)12/h37-42,61-66,76-81,91-117H,28-36,43-60,67-75,82-90H2,1-27H3,(H,157,163)(H,158,164)(H,159,165)(H,160,166)(H,161,167)(H,162,168)/t109-,110-,111-,112-,113-,114-,115-,116-,117-/m1/s1
InChIKeyQFHCXVIOGJSSGU-SDKVRKQLSA-N
XLogP39.65
TPSA335.01 Ų
H-Bond Donors6
H-Bond Acceptors21
Rotatable Bonds87
Heavy Atoms177
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002433.49
LogP ≤ 539.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1021

Analyze 1-N,3-N,5-N-tris[2-[3-[[3,4,5-tris[(3R)-3,7-dimethyloctoxy]benzoyl]amino]-2-pyridinyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide with MolForge

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Related Compounds

N-[3,5-bis[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]phenyl]-3,4,5-tris(3,7-dimethyloctoxy)benzamide
CID 74975190
3,4,5-tris[(3R)-3,7-dimethyloctoxy]-N-(3,5-dinitrophenyl)benzamide
CID 87306703
3,4,5-tris(3,7-dimethyloctoxy)-N-[2-[4-[[4-[2-[[3,4,5-tris(3,7-dimethyloctoxy)benzoyl]amino]ethoxy]phenyl]diazenyl]phenoxy]ethyl]benzamide
CID 132533387
N-[2-(3-amino-2-pyridinyl)-3-pyridinyl]-4-[(E)-2-[4-[(E)-2-[2,5-bis[(2S)-2-methylbutoxy]-4-[(E)-2-(3,4,5-tridodecoxyphenyl)ethenyl]phenyl]ethenyl]-2,5-bis[(2S)-2-methylbutoxy]phenyl]ethenyl]benzamide
CID 11542751
3,4,5-tris(3,7-dimethyloctoxy)aniline
CID 72799399
N-[2-[4-cyano-2-[2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzoyl]amino]ethylsulfanyl]phenyl]sulfanylethyl]-3,4,5-tris[(3S)-3,7-dimethyloctoxy]benzamide
CID 132574418
N-[7-[4-[9,9-bis[(3S)-3,7-dimethyloctyl]-7-[(3,4,5-tridodecoxybenzoyl)amino]fluoren-2-yl]naphthalen-1-yl]-9,9-bis[(3S)-3,7-dimethyloctyl]fluoren-2-yl]-3,4,5-tridodecoxybenzamide
CID 102295418
2-[[3,4,5-tris[(3S)-3,7-dimethyloctoxy]phenyl]methyl]isoindole-1,3-dione
CID 91971416
2,3,6,7,10,11-hexakis(3,7-dimethyloctoxy)triphenylene
CID 11320772
2,3,6,7,10,11-hexakis[(3R)-3,7-dimethyloctoxy]triphenylene
CID 100942085
3,4,5-triethoxy-N-quinolin-8-ylbenzamide
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Frequently Asked Questions

What is the IUPAC name of 1-N,3-N,5-N-tris[2-[3-[[3,4,5-tris[(3R)-3,7-dimethyloctoxy]benzoyl]amino]-2-pyridinyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide?
The IUPAC name of 1-N,3-N,5-N-tris[2-[3-[[3,4,5-tris[(3R)-3,7-dimethyloctoxy]benzoyl]amino]-2-pyridinyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide (CID 177485443) is 1-N,3-N,5-N-tris[2-[3-[[3,4,5-tris[(3R)-3,7-dimethyloctoxy]benzoyl]amino]-2-pyridinyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide.
What is the SMILES notation for 1-N,3-N,5-N-tris[2-[3-[[3,4,5-tris[(3R)-3,7-dimethyloctoxy]benzoyl]amino]-2-pyridinyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide?
The canonical SMILES for 1-N,3-N,5-N-tris[2-[3-[[3,4,5-tris[(3R)-3,7-dimethyloctoxy]benzoyl]amino]-2-pyridinyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide is CC(C)CCC[C@@H](C)CCOc1cc(C(=O)Nc2cccnc2-c2ncccc2NC(=O)c2cc(C(=O)Nc3cccnc3-c3ncccc3NC(=O)c3cc(OCC[C@H](C)CCCC(C)C)c(OCC[C@H](C)CCCC(C)C)c(OCC[C@H](C)CCCC(C)C)c3)cc(C(=O)Nc3cccnc3-c3ncccc3NC(=O)c3cc(OCC[C@H](C)CCCC(C)C)c(OCC[C@H](C)CCCC(C)C)c(OCC[C@H](C)CCCC(C)C)c3)c2)cc(OCC[C@H](C)CCCC(C)C)c1OCC[C@H](C)CCCC(C)C.
What is the InChIKey of 1-N,3-N,5-N-tris[2-[3-[[3,4,5-tris[(3R)-3,7-dimethyloctoxy]benzoyl]amino]-2-pyridinyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide?
The InChIKey is QFHCXVIOGJSSGU-SDKVRKQLSA-N. The full InChI is InChI=1S/C150H222N12O15/c1-100(2)43-28-52-109(19)67-82-169-130-94-121(95-131(170-83-68-110(20)53-29-44-101(3)4)142(130)175-88-73-115(25)58-34-49-106(13)14)148(166)160-127-64-40-79-154-139(127)136-124(61-37-76-151-136)157-145(163)118-91-119(146(164)158-125-62-38-77-152-137(125)140-128(65-41-80-155-140)161-149(167)122-96-132(171-84-69-111(21)54-30-45-102(5)6)143(176-89-74-116(26)59-35-50-107(15)16)133(97-122)172-85-70-112(22)55-31-46-103(7)8)93-120(92-118)147(165)159-126-63-39-78-153-138(126)141-129(66-42-81-156-141)162-150(168)123-98-134(173-86-71-113(23)56-32-47-104(9)10)144(177-90-75-117(27)60-36-51-108(17)18)135(99-123)174-87-72-114(24)57-33-48-105(11)12/h37-42,61-66,76-81,91-117H,28-36,43-60,67-75,82-90H2,1-27H3,(H,157,163)(H,158,164)(H,159,165)(H,160,166)(H,161,167)(H,162,168)/t109-,110-,111-,112-,113-,114-,115-,116-,117-/m1/s1.
What are the key properties of 1-N,3-N,5-N-tris[2-[3-[[3,4,5-tris[(3R)-3,7-dimethyloctoxy]benzoyl]amino]-2-pyridinyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide?
1-N,3-N,5-N-tris[2-[3-[[3,4,5-tris[(3R)-3,7-dimethyloctoxy]benzoyl]amino]-2-pyridinyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide has a molecular weight of 2433.49 g/mol, XLogP of 39.65, 87 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N,5-N-tris[2-[3-[[3,4,5-tris[(3R)-3,7-dimethyloctoxy]benzoyl]amino]-2-pyridinyl]-3-pyridinyl]benzene-1,3,5-tricarboxamide is sourced from PubChem (CID 177485443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).