4-phenyldiazenyl-N-[[12,18,39-tris[(4-phenyldiazenylanilino)methyl]-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]aniline

C128H156N12O8 — CID 102212649

IUPAC4-phenyldiazenyl-N-[[12,18,39-tris[(4-phenyldiazenylanilino)methyl]-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]aniline
SMILESCCCCCCCCCCCC1c2cc3c4c(CNc5ccc(/N=N/c6ccccc6)cc5)c2OCOc2c1cc1c(c2CNc2ccc(/N=N/c5ccccc5)cc2)OCOc2c(cc5c(c2CNc2ccc(/N=N/c6ccccc6)cc2)OCOc2c(cc(c(c2CNc2ccc(/N=N/c6ccccc6)cc2)OCO4)C3CCCCCCCCCCC)C5CCCCCCCCCCC)C1CCCCCCCCCCC
InChIInChI=1S/C128H156N12O8/c1-5-9-13-17-21-25-29-33-49-61-105-109-81-111-106(62-50-34-30-26-22-18-14-10-6-2)113-83-115-108(64-52-36-32-28-24-20-16-12-8-4)116-84-114-107(63-51-35-31-27-23-19-15-11-7-3)112-82-110(105)122-118(86-130-94-67-75-102(76-68-94)138-134-98-55-43-38-44-56-98)124(112)144-91-146-126(114)120(88-132-96-71-79-104(80-72-96)140-136-100-59-47-40-48-60-100)128(116)148-92-147-127(115)119(87-131-95-69-77-103(78-70-95)139-135-99-57-45-39-46-58-99)125(113)145-90-143-123(111)117(121(109)141-89-142-122)85-129-93-65-73-101(74-66-93)137-133-97-53-41-37-42-54-97/h37-48,53-60,65-84,105-108,129-132H,5-36,49-52,61-64,85-92H2,1-4H3/b137-133+,138-134+,139-135+,140-136+
InChIKeyQYOKMAGUANQESD-CEZNKEESSA-N
MW1990.73 g/mol
LogP39.24
Rot. Bonds60

About 4-phenyldiazenyl-N-[[12,18,39-tris[(4-phenyldiazenylanilino)methyl]-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]aniline

4-phenyldiazenyl-N-[[12,18,39-tris[(4-phenyldiazenylanilino)methyl]-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]aniline (PubChem CID 102212649) has the molecular formula C128H156N12O8 and a molecular weight of 1990.73 g/mol. Its IUPAC name is 4-phenyldiazenyl-N-[[12,18,39-tris[(4-phenyldiazenylanilino)methyl]-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]aniline.

Molecular Properties

Compound Name4-phenyldiazenyl-N-[[12,18,39-tris[(4-phenyldiazenylanilino)methyl]-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]aniline
PubChem CID102212649
Molecular FormulaC128H156N12O8
Molecular Weight1990.73 g/mol
Exact Mass1989.22
IUPAC Name4-phenyldiazenyl-N-[[12,18,39-tris[(4-phenyldiazenylanilino)methyl]-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]aniline
SMILESCCCCCCCCCCCC1c2cc3c4c(CNc5ccc(/N=N/c6ccccc6)cc5)c2OCOc2c1cc1c(c2CNc2ccc(/N=N/c5ccccc5)cc2)OCOc2c(cc5c(c2CNc2ccc(/N=N/c6ccccc6)cc2)OCOc2c(cc(c(c2CNc2ccc(/N=N/c6ccccc6)cc2)OCO4)C3CCCCCCCCCCC)C5CCCCCCCCCCC)C1CCCCCCCCCCC
InChIInChI=1S/C128H156N12O8/c1-5-9-13-17-21-25-29-33-49-61-105-109-81-111-106(62-50-34-30-26-22-18-14-10-6-2)113-83-115-108(64-52-36-32-28-24-20-16-12-8-4)116-84-114-107(63-51-35-31-27-23-19-15-11-7-3)112-82-110(105)122-118(86-130-94-67-75-102(76-68-94)138-134-98-55-43-38-44-56-98)124(112)144-91-146-126(114)120(88-132-96-71-79-104(80-72-96)140-136-100-59-47-40-48-60-100)128(116)148-92-147-127(115)119(87-131-95-69-77-103(78-70-95)139-135-99-57-45-39-46-58-99)125(113)145-90-143-123(111)117(121(109)141-89-142-122)85-129-93-65-73-101(74-66-93)137-133-97-53-41-37-42-54-97/h37-48,53-60,65-84,105-108,129-132H,5-36,49-52,61-64,85-92H2,1-4H3/b137-133+,138-134+,139-135+,140-136+
InChIKeyQYOKMAGUANQESD-CEZNKEESSA-N
XLogP39.24
TPSA220.84 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds60
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001990.73
LogP ≤ 539.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 4-phenyldiazenyl-N-[[12,18,39-tris[(4-phenyldiazenylanilino)methyl]-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]aniline with MolForge

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Related Compounds

1-octyl-3-[[12,18,39-tris[(octylcarbamoylamino)methyl]-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]urea
CID 10772854
25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene-6,12,18,39-tetrathiol
CID 102183352
6,12,18,39-tetramethyl-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene
CID 11018354
6,12,18-tris(bromomethyl)-39-methyl-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene
CID 102212645
6,12,18,39-tetrabromo-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaene
CID 11182400
N-octadecyl-4-phenyldiazenylaniline
CID 15787928
6,12-bis(bromomethyl)-18,39-dimethyl-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene
CID 102594056
[12-(hydroxymethyl)-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaen-6-yl]methanol
CID 45276809
(2S)-2-amino-3-methyl-N-[[12,18,39-tris[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]butanamide
CID 11115895
1-methyl-4-[1-[[25,29,33,37-tetrakis-decyl-12,18,39-tris[[4-(1-methylpyridin-1-ium-4-yl)pyridin-1-ium-1-yl]methyl]-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]pyridin-1-ium-4-yl]pyridin-1-ium
CID 102223156
6-bromo-25,29,33,37-tetrapentyl-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(38),5,7(34),11(32),12,17(28),18,23(39),24(40),26,30,35-dodecaene
CID 10975008
12,18-dibromo-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-ol
CID 102019805

Frequently Asked Questions

What is the IUPAC name of 4-phenyldiazenyl-N-[[12,18,39-tris[(4-phenyldiazenylanilino)methyl]-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]aniline?
The IUPAC name of 4-phenyldiazenyl-N-[[12,18,39-tris[(4-phenyldiazenylanilino)methyl]-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]aniline (CID 102212649) is 4-phenyldiazenyl-N-[[12,18,39-tris[(4-phenyldiazenylanilino)methyl]-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]aniline.
What is the SMILES notation for 4-phenyldiazenyl-N-[[12,18,39-tris[(4-phenyldiazenylanilino)methyl]-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]aniline?
The canonical SMILES for 4-phenyldiazenyl-N-[[12,18,39-tris[(4-phenyldiazenylanilino)methyl]-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]aniline is CCCCCCCCCCCC1c2cc3c4c(CNc5ccc(/N=N/c6ccccc6)cc5)c2OCOc2c1cc1c(c2CNc2ccc(/N=N/c5ccccc5)cc2)OCOc2c(cc5c(c2CNc2ccc(/N=N/c6ccccc6)cc2)OCOc2c(cc(c(c2CNc2ccc(/N=N/c6ccccc6)cc2)OCO4)C3CCCCCCCCCCC)C5CCCCCCCCCCC)C1CCCCCCCCCCC.
What is the InChIKey of 4-phenyldiazenyl-N-[[12,18,39-tris[(4-phenyldiazenylanilino)methyl]-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]aniline?
The InChIKey is QYOKMAGUANQESD-CEZNKEESSA-N. The full InChI is InChI=1S/C128H156N12O8/c1-5-9-13-17-21-25-29-33-49-61-105-109-81-111-106(62-50-34-30-26-22-18-14-10-6-2)113-83-115-108(64-52-36-32-28-24-20-16-12-8-4)116-84-114-107(63-51-35-31-27-23-19-15-11-7-3)112-82-110(105)122-118(86-130-94-67-75-102(76-68-94)138-134-98-55-43-38-44-56-98)124(112)144-91-146-126(114)120(88-132-96-71-79-104(80-72-96)140-136-100-59-47-40-48-60-100)128(116)148-92-147-127(115)119(87-131-95-69-77-103(78-70-95)139-135-99-57-45-39-46-58-99)125(113)145-90-143-123(111)117(121(109)141-89-142-122)85-129-93-65-73-101(74-66-93)137-133-97-53-41-37-42-54-97/h37-48,53-60,65-84,105-108,129-132H,5-36,49-52,61-64,85-92H2,1-4H3/b137-133+,138-134+,139-135+,140-136+.
What are the key properties of 4-phenyldiazenyl-N-[[12,18,39-tris[(4-phenyldiazenylanilino)methyl]-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]aniline?
4-phenyldiazenyl-N-[[12,18,39-tris[(4-phenyldiazenylanilino)methyl]-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]aniline has a molecular weight of 1990.73 g/mol, XLogP of 39.24, 60 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenyldiazenyl-N-[[12,18,39-tris[(4-phenyldiazenylanilino)methyl]-25,29,33,37-tetra(undecyl)-2,4,8,10,14,16,20,22-octaoxanonacyclo[21.15.1.124,38.05,36.07,34.011,32.013,30.017,28.019,26]tetraconta-1(39),5,7(34),11,13(30),17(28),18,23,26,31,35,38(40)-dodecaen-6-yl]methyl]aniline is sourced from PubChem (CID 102212649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).