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

C260H244N12O16 — CID 159597672

IUPACN,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
SMILESC=Cc1ccc(OCCCCOCc2ccc(-n3c4ccc(cc4)n(-c4ccc(COCCCCOc5ccc(C=C)cc5)cc4)c4cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc(c4)n(-c4ccc(COCCCCOc5ccc(C=C)cc5)cc4)c4ccc(cc4)n(-c4ccc(COCCCCOc5ccc(C=C)cc5)cc4)c4cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc3c4)cc2)cc1.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
InChIInChI=1S/C136H126N6O8.C124H118N6O8/c1-5-103-45-77-133(78-46-103)147-89-25-21-85-143-99-107-37-57-119(58-38-107)139-125-69-71-126(72-70-125)141(121-61-41-109(42-62-121)101-145-87-23-27-91-149-135-81-49-105(7-3)50-82-135)131-95-114(112-55-67-124(68-56-112)138(117-33-17-11-18-34-117)118-35-19-12-20-36-118)96-132(98-131)142(122-63-43-110(44-64-122)102-146-88-24-28-92-150-136-83-51-106(8-4)52-84-136)128-75-73-127(74-76-128)140(120-59-39-108(40-60-120)100-144-86-22-26-90-148-134-79-47-104(6-2)48-80-134)130-94-113(93-129(139)97-130)111-53-65-123(66-54-111)137(115-29-13-9-14-30-115)116-31-15-10-16-32-116;1-5-95-45-69-121(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/h5-20,29-84,93-98H,1-4,21-28,85-92,99-102H2;5-20,29-76,85-90H,1-4,21-28,77-84,91-94H2
InChIKeyMLBGQEAPNNMTFX-UHFFFAOYSA-N
MW3792.88 g/mol
LogP65.91
Rot. Bonds94

About 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

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 (PubChem CID 159597672) has the molecular formula C260H244N12O16 and a molecular weight of 3792.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID159597672
Molecular FormulaC260H244N12O16
Molecular Weight3792.88 g/mol
Exact Mass3789.86
IUPAC NameN,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
SMILESC=Cc1ccc(OCCCCOCc2ccc(-n3c4ccc(cc4)n(-c4ccc(COCCCCOc5ccc(C=C)cc5)cc4)c4cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc(c4)n(-c4ccc(COCCCCOc5ccc(C=C)cc5)cc4)c4ccc(cc4)n(-c4ccc(COCCCCOc5ccc(C=C)cc5)cc4)c4cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc3c4)cc2)cc1.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
InChIInChI=1S/C136H126N6O8.C124H118N6O8/c1-5-103-45-77-133(78-46-103)147-89-25-21-85-143-99-107-37-57-119(58-38-107)139-125-69-71-126(72-70-125)141(121-61-41-109(42-62-121)101-145-87-23-27-91-149-135-81-49-105(7-3)50-82-135)131-95-114(112-55-67-124(68-56-112)138(117-33-17-11-18-34-117)118-35-19-12-20-36-118)96-132(98-131)142(122-63-43-110(44-64-122)102-146-88-24-28-92-150-136-83-51-106(8-4)52-84-136)128-75-73-127(74-76-128)140(120-59-39-108(40-60-120)100-144-86-22-26-90-148-134-79-47-104(6-2)48-80-134)130-94-113(93-129(139)97-130)111-53-65-123(66-54-111)137(115-29-13-9-14-30-115)116-31-15-10-16-32-116;1-5-95-45-69-121(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/h5-20,29-84,93-98H,1-4,21-28,85-92,99-102H2;5-20,29-76,85-90H,1-4,21-28,77-84,91-94H2
InChIKeyMLBGQEAPNNMTFX-UHFFFAOYSA-N
XLogP65.91
TPSA200.08 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds94
Heavy Atoms288
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003792.88
LogP ≤ 565.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=Cc1ccc(OCCCCOCc2ccc(-n3c4ccc(cc4)n(-c4ccc(COCCCCOc5ccc(C=C)cc5)cc4)c4cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc(c4)n(-c4ccc(COCCCCOc5ccc(C=C)cc5)cc4)c4ccc(cc4)n(-c4ccc(COCCCCOc5ccc(C=C)cc5)cc4)c4cc(-c5ccc(N(c6ccccc6)c6ccccc6)cc5)cc3c4)cc2)cc1.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 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?
The InChIKey is MLBGQEAPNNMTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C136H126N6O8.C124H118N6O8/c1-5-103-45-77-133(78-46-103)147-89-25-21-85-143-99-107-37-57-119(58-38-107)139-125-69-71-126(72-70-125)141(121-61-41-109(42-62-121)101-145-87-23-27-91-149-135-81-49-105(7-3)50-82-135)131-95-114(112-55-67-124(68-56-112)138(117-33-17-11-18-34-117)118-35-19-12-20-36-118)96-132(98-131)142(122-63-43-110(44-64-122)102-146-88-24-28-92-150-136-83-51-106(8-4)52-84-136)128-75-73-127(74-76-128)140(120-59-39-108(40-60-120)100-144-86-22-26-90-148-134-79-47-104(6-2)48-80-134)130-94-113(93-129(139)97-130)111-53-65-123(66-54-111)137(115-29-13-9-14-30-115)116-31-15-10-16-32-116;1-5-95-45-69-121(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/h5-20,29-84,93-98H,1-4,21-28,85-92,99-102H2;5-20,29-76,85-90H,1-4,21-28,77-84,91-94H2.
What are the key properties of 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?
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 has a molecular weight of 3792.88 g/mol, XLogP of 65.91, 94 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159597672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).