2,8,13,19-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-5-N,5-N,16-N,16-N-tetraphenyl-2,8,13,19-tetrazapentacyclo[18.2.2.29,12.13,7.114,18]octacosa-1(22),3(28),4,6,9(27),10,12(26),14,16,18(25),20,23-dodecaene-5,16-diamine

C124H118N6O8 — CID 139426851

IUPAC2,8,13,19-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-5-N,5-N,16-N,16-N-tetraphenyl-2,8,13,19-tetrazapentacyclo[18.2.2.29,12.13,7.114,18]octacosa-1(22),3(28),4,6,9(27),10,12(26),14,16,18(25),20,23-dodecaene-5,16-diamine
SMILESC=Cc1ccc(OCCCCOCc2ccc(-n3c4ccc(cc4)n(-c4ccc(COCCCCOc5ccc(C=C)cc5)cc4)c4cc(N(c5ccccc5)c5ccccc5)cc(c4)n(-c4ccc(COCCCCOc5ccc(C=C)cc5)cc4)c4ccc(cc4)n(-c4ccc(COCCCCOc5ccc(C=C)cc5)cc4)c4cc(N(c5ccccc5)c5ccccc5)cc3c4)cc2)cc1
InChIInChI=1S/C124H118N6O8/c1-5-95-45-69-121(70-46-95)135-81-25-21-77-131-91-99-37-53-107(54-38-99)127-111-61-63-112(64-62-111)129(109-57-41-101(42-58-109)93-133-79-23-27-83-137-123-73-49-97(7-3)50-74-123)119-87-116(126(105-33-17-11-18-34-105)106-35-19-12-20-36-106)88-120(90-119)130(110-59-43-102(44-60-110)94-134-80-24-28-84-138-124-75-51-98(8-4)52-76-124)114-67-65-113(66-68-114)128(108-55-39-100(40-56-108)92-132-78-22-26-82-136-122-71-47-96(6-2)48-72-122)118-86-115(85-117(127)89-118)125(103-29-13-9-14-30-103)104-31-15-10-16-32-104/h5-20,29-76,85-90H,1-4,21-28,77-84,91-94H2
InChIKeyGALMKEINLOITAB-UHFFFAOYSA-N
MW1820.34 g/mol
LogP31.29
Rot. Bonds46

About 2,8,13,19-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-5-N,5-N,16-N,16-N-tetraphenyl-2,8,13,19-tetrazapentacyclo[18.2.2.29,12.13,7.114,18]octacosa-1(22),3(28),4,6,9(27),10,12(26),14,16,18(25),20,23-dodecaene-5,16-diamine

2,8,13,19-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-5-N,5-N,16-N,16-N-tetraphenyl-2,8,13,19-tetrazapentacyclo[18.2.2.29,12.13,7.114,18]octacosa-1(22),3(28),4,6,9(27),10,12(26),14,16,18(25),20,23-dodecaene-5,16-diamine (PubChem CID 139426851) has the molecular formula C124H118N6O8 and a molecular weight of 1820.34 g/mol. Its IUPAC name is 2,8,13,19-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-5-N,5-N,16-N,16-N-tetraphenyl-2,8,13,19-tetrazapentacyclo[18.2.2.29,12.13,7.114,18]octacosa-1(22),3(28),4,6,9(27),10,12(26),14,16,18(25),20,23-dodecaene-5,16-diamine.

Molecular Properties

Compound Name2,8,13,19-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-5-N,5-N,16-N,16-N-tetraphenyl-2,8,13,19-tetrazapentacyclo[18.2.2.29,12.13,7.114,18]octacosa-1(22),3(28),4,6,9(27),10,12(26),14,16,18(25),20,23-dodecaene-5,16-diamine
PubChem CID139426851
Molecular FormulaC124H118N6O8
Molecular Weight1820.34 g/mol
Exact Mass1818.90
IUPAC Name2,8,13,19-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-5-N,5-N,16-N,16-N-tetraphenyl-2,8,13,19-tetrazapentacyclo[18.2.2.29,12.13,7.114,18]octacosa-1(22),3(28),4,6,9(27),10,12(26),14,16,18(25),20,23-dodecaene-5,16-diamine
SMILESC=Cc1ccc(OCCCCOCc2ccc(-n3c4ccc(cc4)n(-c4ccc(COCCCCOc5ccc(C=C)cc5)cc4)c4cc(N(c5ccccc5)c5ccccc5)cc(c4)n(-c4ccc(COCCCCOc5ccc(C=C)cc5)cc4)c4ccc(cc4)n(-c4ccc(COCCCCOc5ccc(C=C)cc5)cc4)c4cc(N(c5ccccc5)c5ccccc5)cc3c4)cc2)cc1
InChIInChI=1S/C124H118N6O8/c1-5-95-45-69-121(70-46-95)135-81-25-21-77-131-91-99-37-53-107(54-38-99)127-111-61-63-112(64-62-111)129(109-57-41-101(42-58-109)93-133-79-23-27-83-137-123-73-49-97(7-3)50-74-123)119-87-116(126(105-33-17-11-18-34-105)106-35-19-12-20-36-106)88-120(90-119)130(110-59-43-102(44-60-110)94-134-80-24-28-84-138-124-75-51-98(8-4)52-76-124)114-67-65-113(66-68-114)128(108-55-39-100(40-56-108)92-132-78-22-26-82-136-122-71-47-96(6-2)48-72-122)118-86-115(85-117(127)89-118)125(103-29-13-9-14-30-103)104-31-15-10-16-32-104/h5-20,29-76,85-90H,1-4,21-28,77-84,91-94H2
InChIKeyGALMKEINLOITAB-UHFFFAOYSA-N
XLogP31.29
TPSA100.04 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds46
Heavy Atoms138
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001820.34
LogP ≤ 531.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2,8,13,19-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-5-N,5-N,16-N,16-N-tetraphenyl-2,8,13,19-tetrazapentacyclo[18.2.2.29,12.13,7.114,18]octacosa-1(22),3(28),4,6,9(27),10,12(26),14,16,18(25),20,23-dodecaene-5,16-diamine with MolForge

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Related Compounds

N,N-diphenyl-4-[2,8,13,19-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-16-[4-(N-phenylanilino)phenyl]-2,8,13,19-tetrazapentacyclo[18.2.2.29,12.13,7.114,18]octacosa-1(22),3(28),4,6,9(27),10,12(26),14,16,18(25),20,23-dodecaen-5-yl]aniline;2,8,13,19-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-5-N,5-N,16-N,16-N-tetraphenyl-2,8,13,19-tetrazapentacyclo[18.2.2.29,12.13,7.114,18]octacosa-1(22),3(28),4,6,9(27),10,12(26),14,16,18(25),20,23-dodecaene-5,16-diamine
CID 159597672
N-[9-[6-(4-ethenylphenoxy)hexyl]-9-phenylfluoren-2-yl]-9-[4-[[4-[[4-[3-(N-[9-[6-(4-ethenylphenoxy)hexyl]-9-phenylfluoren-2-yl]anilino)carbazol-9-yl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]-N-phenylcarbazol-3-amine
CID 146369438
N-[4-[4-[4-[4-(N-[4-[4-[(4-ethenylphenyl)methoxy]butoxymethyl]phenyl]anilino)phenyl]phenyl]phenyl]phenyl]-3-[2-[3-(N-[4-[4-[4-[4-(N-[4-[4-[(4-ethenylphenyl)methoxy]butoxymethyl]phenyl]anilino)phenyl]phenyl]phenyl]phenyl]anilino)phenyl]cyclohexen-1-yl]-N-phenylaniline
CID 139426844
4-N-[9-[4-[(4-ethenylphenyl)methoxymethyl]phenyl]carbazol-3-yl]-1-N-(4-methylphenyl)-1-N,4-N-diphenylbenzene-1,4-diamine
CID 176734791
N-[9-[6-(4-ethenylphenoxy)hexyl]-9-phenylfluoren-2-yl]-9-[4-[[7-[[4-[3-(N-[9-[6-(4-ethenylphenoxy)hexyl]-9-phenylfluoren-2-yl]anilino)carbazol-9-yl]phenyl]methoxymethyl]-9,9-dimethylfluoren-2-yl]methoxymethyl]phenyl]-N-phenylcarbazol-3-amine
CID 146369327
9-[6-(4-ethenylphenoxy)hexyl]-N-[4-[9-[4-[[4-[[4-[3-[4-(N-[9-[6-(4-ethenylphenoxy)hexyl]-9-phenylfluoren-2-yl]-4-phenylanilino)phenyl]carbazol-9-yl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]carbazol-3-yl]phenyl]-9-phenyl-N-(4-phenylphenyl)fluoren-2-amine
CID 146369275
9-[2-(4-ethenylphenoxy)ethyl]-N-[4-[9-[4-[[4-[[4-[3-[4-(N-[9-[2-(4-ethenylphenoxy)ethyl]-9-phenylfluoren-2-yl]anilino)phenyl]carbazol-9-yl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]carbazol-3-yl]phenyl]-N,9-diphenylfluoren-2-amine
CID 146369311
4-[2-[(4-ethenylphenyl)methoxy]ethyl]-N-[4-[[4-[4-[2-[(4-ethenylphenyl)methoxy]ethyl]-N-(4-phenylphenyl)anilino]phenyl]methoxymethyl]phenyl]-N-(4-phenylphenyl)aniline
CID 89417377
1-ethenyl-4-(phenylmethoxymethoxy)benzene
CID 54554930
1-ethenyl-4-(pentoxymethyl)benzene
CID 12541564
N-[4-[9-[4-[[3-[[4-[3-[4-(N-[9-[2-(4-ethenylphenoxy)ethyl]-9-phenylfluoren-2-yl]anilino)phenyl]carbazol-9-yl]phenyl]methoxymethyl]-5-[[4-[3-[4-(N-[4-[9-[6-(4-ethenylphenoxy)hexyl]-9-phenylfluoren-2-yl]phenyl]anilino)phenyl]carbazol-9-yl]phenyl]methoxymethyl]phenyl]methoxymethyl]phenyl]carbazol-3-yl]phenyl]-9-[6-(4-ethenylphenoxy)hexyl]-N,9-diphenylfluoren-2-amine
CID 153449276
4-[2-[(4-ethenylphenyl)methoxy]ethyl]-N-[4-[[[4-[(4-ethylphenyl)methoxy]phenyl]-phenylhydrazinylidene]methyl]phenyl]-N-phenylaniline
CID 59899799

Frequently Asked Questions

What is the IUPAC name of 2,8,13,19-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-5-N,5-N,16-N,16-N-tetraphenyl-2,8,13,19-tetrazapentacyclo[18.2.2.29,12.13,7.114,18]octacosa-1(22),3(28),4,6,9(27),10,12(26),14,16,18(25),20,23-dodecaene-5,16-diamine?
The IUPAC name of 2,8,13,19-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-5-N,5-N,16-N,16-N-tetraphenyl-2,8,13,19-tetrazapentacyclo[18.2.2.29,12.13,7.114,18]octacosa-1(22),3(28),4,6,9(27),10,12(26),14,16,18(25),20,23-dodecaene-5,16-diamine (CID 139426851) is 2,8,13,19-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-5-N,5-N,16-N,16-N-tetraphenyl-2,8,13,19-tetrazapentacyclo[18.2.2.29,12.13,7.114,18]octacosa-1(22),3(28),4,6,9(27),10,12(26),14,16,18(25),20,23-dodecaene-5,16-diamine.
What is the SMILES notation for 2,8,13,19-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-5-N,5-N,16-N,16-N-tetraphenyl-2,8,13,19-tetrazapentacyclo[18.2.2.29,12.13,7.114,18]octacosa-1(22),3(28),4,6,9(27),10,12(26),14,16,18(25),20,23-dodecaene-5,16-diamine?
The canonical SMILES for 2,8,13,19-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-5-N,5-N,16-N,16-N-tetraphenyl-2,8,13,19-tetrazapentacyclo[18.2.2.29,12.13,7.114,18]octacosa-1(22),3(28),4,6,9(27),10,12(26),14,16,18(25),20,23-dodecaene-5,16-diamine is C=Cc1ccc(OCCCCOCc2ccc(-n3c4ccc(cc4)n(-c4ccc(COCCCCOc5ccc(C=C)cc5)cc4)c4cc(N(c5ccccc5)c5ccccc5)cc(c4)n(-c4ccc(COCCCCOc5ccc(C=C)cc5)cc4)c4ccc(cc4)n(-c4ccc(COCCCCOc5ccc(C=C)cc5)cc4)c4cc(N(c5ccccc5)c5ccccc5)cc3c4)cc2)cc1.
What is the InChIKey of 2,8,13,19-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-5-N,5-N,16-N,16-N-tetraphenyl-2,8,13,19-tetrazapentacyclo[18.2.2.29,12.13,7.114,18]octacosa-1(22),3(28),4,6,9(27),10,12(26),14,16,18(25),20,23-dodecaene-5,16-diamine?
The InChIKey is GALMKEINLOITAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C124H118N6O8/c1-5-95-45-69-121(70-46-95)135-81-25-21-77-131-91-99-37-53-107(54-38-99)127-111-61-63-112(64-62-111)129(109-57-41-101(42-58-109)93-133-79-23-27-83-137-123-73-49-97(7-3)50-74-123)119-87-116(126(105-33-17-11-18-34-105)106-35-19-12-20-36-106)88-120(90-119)130(110-59-43-102(44-60-110)94-134-80-24-28-84-138-124-75-51-98(8-4)52-76-124)114-67-65-113(66-68-114)128(108-55-39-100(40-56-108)92-132-78-22-26-82-136-122-71-47-96(6-2)48-72-122)118-86-115(85-117(127)89-118)125(103-29-13-9-14-30-103)104-31-15-10-16-32-104/h5-20,29-76,85-90H,1-4,21-28,77-84,91-94H2.
What are the key properties of 2,8,13,19-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-5-N,5-N,16-N,16-N-tetraphenyl-2,8,13,19-tetrazapentacyclo[18.2.2.29,12.13,7.114,18]octacosa-1(22),3(28),4,6,9(27),10,12(26),14,16,18(25),20,23-dodecaene-5,16-diamine?
2,8,13,19-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-5-N,5-N,16-N,16-N-tetraphenyl-2,8,13,19-tetrazapentacyclo[18.2.2.29,12.13,7.114,18]octacosa-1(22),3(28),4,6,9(27),10,12(26),14,16,18(25),20,23-dodecaene-5,16-diamine has a molecular weight of 1820.34 g/mol, XLogP of 31.29, 46 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8,13,19-tetrakis[4-[4-(4-ethenylphenoxy)butoxymethyl]phenyl]-5-N,5-N,16-N,16-N-tetraphenyl-2,8,13,19-tetrazapentacyclo[18.2.2.29,12.13,7.114,18]octacosa-1(22),3(28),4,6,9(27),10,12(26),14,16,18(25),20,23-dodecaene-5,16-diamine is sourced from PubChem (CID 139426851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).