2,7,24,29-tetrakis(4-hexadecoxyphenyl)-46,48-dithia-45,47-diazaundecacyclo[28.14.1.13,6.18,23.125,28.09,22.010,15.016,21.031,44.032,37.038,43]octatetraconta-1(45),2,4,6,8(47),9(22),10,12,14,16,18,20,23,25,27,29,31(44),32,34,36,38,40,42-tricosaene

C132H168N2O4S2 — CID 102442793

IUPAC2,7,24,29-tetrakis(4-hexadecoxyphenyl)-46,48-dithia-45,47-diazaundecacyclo[28.14.1.13,6.18,23.125,28.09,22.010,15.016,21.031,44.032,37.038,43]octatetraconta-1(45),2,4,6,8(47),9(22),10,12,14,16,18,20,23,25,27,29,31(44),32,34,36,38,40,42-tricosaene
SMILESCCCCCCCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCCCCCCCCCC)cc4)c4ccc(s4)c(-c4ccc(OCCCCCCCCCCCCCCCC)cc4)c4nc(c(-c5ccc(OCCCCCCCCCCCCCCCC)cc5)c5ccc2s5)-c2c-4c4ccccc4c4ccccc24)-c2c-3c3ccccc3c3ccccc23)cc1
InChIInChI=1S/C132H168N2O4S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-65-97-135-105-85-77-101(78-86-105)121-117-93-94-118(139-117)122(102-79-87-106(88-80-102)136-98-66-54-50-46-42-38-34-30-26-22-18-14-10-6-2)131-127-115-75-63-59-71-111(115)112-72-60-64-76-116(112)128(127)132(134-131)124(104-83-91-108(92-84-104)138-100-68-56-52-48-44-40-36-32-28-24-20-16-12-8-4)120-96-95-119(140-120)123(130-126-114-74-62-58-70-110(114)109-69-57-61-73-113(109)125(126)129(121)133-130)103-81-89-107(90-82-103)137-99-67-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h57-64,69-96H,5-56,65-68,97-100H2,1-4H3/b121-117-,122-118-,123-119+,124-120+,129-121-,130-123-,131-122-,132-124-
InChIKeyRNELRPFEWKCRIB-AOMMKGAZSA-N
MW1910.94 g/mol
LogP43.17
Rot. Bonds68

About 2,7,24,29-tetrakis(4-hexadecoxyphenyl)-46,48-dithia-45,47-diazaundecacyclo[28.14.1.13,6.18,23.125,28.09,22.010,15.016,21.031,44.032,37.038,43]octatetraconta-1(45),2,4,6,8(47),9(22),10,12,14,16,18,20,23,25,27,29,31(44),32,34,36,38,40,42-tricosaene

2,7,24,29-tetrakis(4-hexadecoxyphenyl)-46,48-dithia-45,47-diazaundecacyclo[28.14.1.13,6.18,23.125,28.09,22.010,15.016,21.031,44.032,37.038,43]octatetraconta-1(45),2,4,6,8(47),9(22),10,12,14,16,18,20,23,25,27,29,31(44),32,34,36,38,40,42-tricosaene (PubChem CID 102442793) has the molecular formula C132H168N2O4S2 and a molecular weight of 1910.94 g/mol. Its IUPAC name is 2,7,24,29-tetrakis(4-hexadecoxyphenyl)-46,48-dithia-45,47-diazaundecacyclo[28.14.1.13,6.18,23.125,28.09,22.010,15.016,21.031,44.032,37.038,43]octatetraconta-1(45),2,4,6,8(47),9(22),10,12,14,16,18,20,23,25,27,29,31(44),32,34,36,38,40,42-tricosaene.

Molecular Properties

Compound Name2,7,24,29-tetrakis(4-hexadecoxyphenyl)-46,48-dithia-45,47-diazaundecacyclo[28.14.1.13,6.18,23.125,28.09,22.010,15.016,21.031,44.032,37.038,43]octatetraconta-1(45),2,4,6,8(47),9(22),10,12,14,16,18,20,23,25,27,29,31(44),32,34,36,38,40,42-tricosaene
PubChem CID102442793
Molecular FormulaC132H168N2O4S2
Molecular Weight1910.94 g/mol
Exact Mass1909.24
IUPAC Name2,7,24,29-tetrakis(4-hexadecoxyphenyl)-46,48-dithia-45,47-diazaundecacyclo[28.14.1.13,6.18,23.125,28.09,22.010,15.016,21.031,44.032,37.038,43]octatetraconta-1(45),2,4,6,8(47),9(22),10,12,14,16,18,20,23,25,27,29,31(44),32,34,36,38,40,42-tricosaene
SMILESCCCCCCCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCCCCCCCCCC)cc4)c4ccc(s4)c(-c4ccc(OCCCCCCCCCCCCCCCC)cc4)c4nc(c(-c5ccc(OCCCCCCCCCCCCCCCC)cc5)c5ccc2s5)-c2c-4c4ccccc4c4ccccc24)-c2c-3c3ccccc3c3ccccc23)cc1
InChIInChI=1S/C132H168N2O4S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-65-97-135-105-85-77-101(78-86-105)121-117-93-94-118(139-117)122(102-79-87-106(88-80-102)136-98-66-54-50-46-42-38-34-30-26-22-18-14-10-6-2)131-127-115-75-63-59-71-111(115)112-72-60-64-76-116(112)128(127)132(134-131)124(104-83-91-108(92-84-104)138-100-68-56-52-48-44-40-36-32-28-24-20-16-12-8-4)120-96-95-119(140-120)123(130-126-114-74-62-58-70-110(114)109-69-57-61-73-113(109)125(126)129(121)133-130)103-81-89-107(90-82-103)137-99-67-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h57-64,69-96H,5-56,65-68,97-100H2,1-4H3/b121-117-,122-118-,123-119+,124-120+,129-121-,130-123-,131-122-,132-124-
InChIKeyRNELRPFEWKCRIB-AOMMKGAZSA-N
XLogP43.17
TPSA62.70 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds68
Heavy Atoms140
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001910.94
LogP ≤ 543.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2,7,24,29-tetrakis(4-hexadecoxyphenyl)-46,48-dithia-45,47-diazaundecacyclo[28.14.1.13,6.18,23.125,28.09,22.010,15.016,21.031,44.032,37.038,43]octatetraconta-1(45),2,4,6,8(47),9(22),10,12,14,16,18,20,23,25,27,29,31(44),32,34,36,38,40,42-tricosaene with MolForge

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Related Compounds

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CID 71566806
9,10-bis(3,5-didodecoxyphenyl)anthracene
CID 71317271
1-octoxy-4-[4-[4-[4-[4-[4-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]phenyl]benzene
CID 10700210
9-[4-[2-(4-octoxyphenyl)ethynyl]phenyl]anthracene
CID 132531033
1-heptoxy-4-(4-heptoxyphenyl)benzene
CID 53405189
1-hexadecoxy-4-(4-hexadecoxyphenyl)benzene
CID 100970451
1-pentoxy-4-phenylbenzene
CID 7021155
1,4-di(tetradecoxy)benzene
CID 57023723
1,4-di(pentacontoxy)benzene
CID 88721659
2,8-dipentoxydibenzothiophene
CID 141427401
2-(4-octoxyphenyl)-5-[5-(4-octoxyphenyl)thiophen-2-yl]thiophene
CID 59027319
5,10,15-tris(4-octoxyphenyl)-20-phenyl-21,23-dihydroporphyrin
CID 136819984

Frequently Asked Questions

What is the IUPAC name of 2,7,24,29-tetrakis(4-hexadecoxyphenyl)-46,48-dithia-45,47-diazaundecacyclo[28.14.1.13,6.18,23.125,28.09,22.010,15.016,21.031,44.032,37.038,43]octatetraconta-1(45),2,4,6,8(47),9(22),10,12,14,16,18,20,23,25,27,29,31(44),32,34,36,38,40,42-tricosaene?
The IUPAC name of 2,7,24,29-tetrakis(4-hexadecoxyphenyl)-46,48-dithia-45,47-diazaundecacyclo[28.14.1.13,6.18,23.125,28.09,22.010,15.016,21.031,44.032,37.038,43]octatetraconta-1(45),2,4,6,8(47),9(22),10,12,14,16,18,20,23,25,27,29,31(44),32,34,36,38,40,42-tricosaene (CID 102442793) is 2,7,24,29-tetrakis(4-hexadecoxyphenyl)-46,48-dithia-45,47-diazaundecacyclo[28.14.1.13,6.18,23.125,28.09,22.010,15.016,21.031,44.032,37.038,43]octatetraconta-1(45),2,4,6,8(47),9(22),10,12,14,16,18,20,23,25,27,29,31(44),32,34,36,38,40,42-tricosaene.
What is the SMILES notation for 2,7,24,29-tetrakis(4-hexadecoxyphenyl)-46,48-dithia-45,47-diazaundecacyclo[28.14.1.13,6.18,23.125,28.09,22.010,15.016,21.031,44.032,37.038,43]octatetraconta-1(45),2,4,6,8(47),9(22),10,12,14,16,18,20,23,25,27,29,31(44),32,34,36,38,40,42-tricosaene?
The canonical SMILES for 2,7,24,29-tetrakis(4-hexadecoxyphenyl)-46,48-dithia-45,47-diazaundecacyclo[28.14.1.13,6.18,23.125,28.09,22.010,15.016,21.031,44.032,37.038,43]octatetraconta-1(45),2,4,6,8(47),9(22),10,12,14,16,18,20,23,25,27,29,31(44),32,34,36,38,40,42-tricosaene is CCCCCCCCCCCCCCCCOc1ccc(-c2c3nc(c(-c4ccc(OCCCCCCCCCCCCCCCC)cc4)c4ccc(s4)c(-c4ccc(OCCCCCCCCCCCCCCCC)cc4)c4nc(c(-c5ccc(OCCCCCCCCCCCCCCCC)cc5)c5ccc2s5)-c2c-4c4ccccc4c4ccccc24)-c2c-3c3ccccc3c3ccccc23)cc1.
What is the InChIKey of 2,7,24,29-tetrakis(4-hexadecoxyphenyl)-46,48-dithia-45,47-diazaundecacyclo[28.14.1.13,6.18,23.125,28.09,22.010,15.016,21.031,44.032,37.038,43]octatetraconta-1(45),2,4,6,8(47),9(22),10,12,14,16,18,20,23,25,27,29,31(44),32,34,36,38,40,42-tricosaene?
The InChIKey is RNELRPFEWKCRIB-AOMMKGAZSA-N. The full InChI is InChI=1S/C132H168N2O4S2/c1-5-9-13-17-21-25-29-33-37-41-45-49-53-65-97-135-105-85-77-101(78-86-105)121-117-93-94-118(139-117)122(102-79-87-106(88-80-102)136-98-66-54-50-46-42-38-34-30-26-22-18-14-10-6-2)131-127-115-75-63-59-71-111(115)112-72-60-64-76-116(112)128(127)132(134-131)124(104-83-91-108(92-84-104)138-100-68-56-52-48-44-40-36-32-28-24-20-16-12-8-4)120-96-95-119(140-120)123(130-126-114-74-62-58-70-110(114)109-69-57-61-73-113(109)125(126)129(121)133-130)103-81-89-107(90-82-103)137-99-67-55-51-47-43-39-35-31-27-23-19-15-11-7-3/h57-64,69-96H,5-56,65-68,97-100H2,1-4H3/b121-117-,122-118-,123-119+,124-120+,129-121-,130-123-,131-122-,132-124-.
What are the key properties of 2,7,24,29-tetrakis(4-hexadecoxyphenyl)-46,48-dithia-45,47-diazaundecacyclo[28.14.1.13,6.18,23.125,28.09,22.010,15.016,21.031,44.032,37.038,43]octatetraconta-1(45),2,4,6,8(47),9(22),10,12,14,16,18,20,23,25,27,29,31(44),32,34,36,38,40,42-tricosaene?
2,7,24,29-tetrakis(4-hexadecoxyphenyl)-46,48-dithia-45,47-diazaundecacyclo[28.14.1.13,6.18,23.125,28.09,22.010,15.016,21.031,44.032,37.038,43]octatetraconta-1(45),2,4,6,8(47),9(22),10,12,14,16,18,20,23,25,27,29,31(44),32,34,36,38,40,42-tricosaene has a molecular weight of 1910.94 g/mol, XLogP of 43.17, 68 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7,24,29-tetrakis(4-hexadecoxyphenyl)-46,48-dithia-45,47-diazaundecacyclo[28.14.1.13,6.18,23.125,28.09,22.010,15.016,21.031,44.032,37.038,43]octatetraconta-1(45),2,4,6,8(47),9(22),10,12,14,16,18,20,23,25,27,29,31(44),32,34,36,38,40,42-tricosaene is sourced from PubChem (CID 102442793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).