1,4-bis[(3,5-difluorophenyl)methyl]-7,10-bis[[4-[4-[[4,7,10-tris[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane

C114H136F4N12O6 — CID 177488325

IUPAC1,4-bis[(3,5-difluorophenyl)methyl]-7,10-bis[[4-[4-[[4,7,10-tris[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane
SMILESCOc1ccc(CN2CCN(Cc3ccc(OC)cc3)CCN(Cc3ccc(-c4ccc(CN5CCN(Cc6ccc(-c7ccc(CN8CCN(Cc9ccc(OC)cc9)CCN(Cc9ccc(OC)cc9)CCN(Cc9ccc(OC)cc9)CC8)cc7)cc6)CCN(Cc6cc(F)cc(F)c6)CCN(Cc6cc(F)cc(F)c6)CC5)cc4)cc3)CCN(Cc3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C114H136F4N12O6/c1-131-109-35-15-93(16-36-109)81-123-53-49-119(50-54-124(82-94-17-37-110(132-2)38-18-94)58-62-127(61-57-123)85-97-23-43-113(135-5)44-24-97)77-89-7-27-101(28-8-89)103-31-11-91(12-32-103)79-121-47-48-122(66-68-130(88-100-73-107(117)76-108(118)74-100)70-69-129(67-65-121)87-99-71-105(115)75-106(116)72-99)80-92-13-33-104(34-14-92)102-29-9-90(10-30-102)78-120-51-55-125(83-95-19-39-111(133-3)40-20-95)59-63-128(86-98-25-45-114(136-6)46-26-98)64-60-126(56-52-120)84-96-21-41-112(134-4)42-22-96/h7-46,71-76H,47-70,77-88H2,1-6H3
InChIKeyHALUCUDFRSSHBE-UHFFFAOYSA-N
MW1846.41 g/mol
LogP18.60
Rot. Bonds32

About 1,4-bis[(3,5-difluorophenyl)methyl]-7,10-bis[[4-[4-[[4,7,10-tris[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane

1,4-bis[(3,5-difluorophenyl)methyl]-7,10-bis[[4-[4-[[4,7,10-tris[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane (PubChem CID 177488325) has the molecular formula C114H136F4N12O6 and a molecular weight of 1846.41 g/mol. Its IUPAC name is 1,4-bis[(3,5-difluorophenyl)methyl]-7,10-bis[[4-[4-[[4,7,10-tris[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane.

Molecular Properties

Compound Name1,4-bis[(3,5-difluorophenyl)methyl]-7,10-bis[[4-[4-[[4,7,10-tris[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane
PubChem CID177488325
Molecular FormulaC114H136F4N12O6
Molecular Weight1846.41 g/mol
Exact Mass1845.06
IUPAC Name1,4-bis[(3,5-difluorophenyl)methyl]-7,10-bis[[4-[4-[[4,7,10-tris[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane
SMILESCOc1ccc(CN2CCN(Cc3ccc(OC)cc3)CCN(Cc3ccc(-c4ccc(CN5CCN(Cc6ccc(-c7ccc(CN8CCN(Cc9ccc(OC)cc9)CCN(Cc9ccc(OC)cc9)CCN(Cc9ccc(OC)cc9)CC8)cc7)cc6)CCN(Cc6cc(F)cc(F)c6)CCN(Cc6cc(F)cc(F)c6)CC5)cc4)cc3)CCN(Cc3ccc(OC)cc3)CC2)cc1
InChIInChI=1S/C114H136F4N12O6/c1-131-109-35-15-93(16-36-109)81-123-53-49-119(50-54-124(82-94-17-37-110(132-2)38-18-94)58-62-127(61-57-123)85-97-23-43-113(135-5)44-24-97)77-89-7-27-101(28-8-89)103-31-11-91(12-32-103)79-121-47-48-122(66-68-130(88-100-73-107(117)76-108(118)74-100)70-69-129(67-65-121)87-99-71-105(115)75-106(116)72-99)80-92-13-33-104(34-14-92)102-29-9-90(10-30-102)78-120-51-55-125(83-95-19-39-111(133-3)40-20-95)59-63-128(86-98-25-45-114(136-6)46-26-98)64-60-126(56-52-120)84-96-21-41-112(134-4)42-22-96/h7-46,71-76H,47-70,77-88H2,1-6H3
InChIKeyHALUCUDFRSSHBE-UHFFFAOYSA-N
XLogP18.60
TPSA94.26 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds32
Heavy Atoms136
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001846.41
LogP ≤ 518.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 1,4-bis[(3,5-difluorophenyl)methyl]-7,10-bis[[4-[4-[[4,7,10-tris[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane with MolForge

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Related Compounds

1,7-bis[(3,5-difluorophenyl)methyl]-4,10-bis[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 139159419
1,4,7-tris[(4-methoxyphenyl)methyl]-1,4,7-triazecane
CID 66887441
4-(4-fluorophenyl)-1-[(4-methoxyphenyl)methyl]-3,6-dihydro-2H-pyridine
CID 2845212
1-[(3-methoxyphenyl)methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 2873492
5-[[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methyl]-3-(4-methoxyphenyl)-1,2-oxazole
CID 24617569
1,3-difluoro-5-(4-methoxyphenyl)benzene
CID 11499528
1-[[5-(3-fluorophenyl)-1-benzofuran-2-yl]methyl]-4-[(4-methoxyphenyl)methyl]piperazine
CID 24736188
1-[(4-methoxyphenyl)methyl]-4-[[5-(4-methylphenyl)-1-benzofuran-2-yl]methyl]piperazine
CID 24736116
1-[(4-methoxyphenyl)methyl]-4-prop-2-enyl-1,4-diazepane
CID 51075596
1-[(4-methoxyphenyl)methyl]-4-methylidenepiperidine
CID 10656409
1-(5-fluoro-2-methylphenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 3754471
1-(4-fluoro-2-pyridin-4-ylphenyl)sulfonyl-4-[(4-methoxyphenyl)methyl]piperazine
CID 118676065

Frequently Asked Questions

What is the IUPAC name of 1,4-bis[(3,5-difluorophenyl)methyl]-7,10-bis[[4-[4-[[4,7,10-tris[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane?
The IUPAC name of 1,4-bis[(3,5-difluorophenyl)methyl]-7,10-bis[[4-[4-[[4,7,10-tris[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane (CID 177488325) is 1,4-bis[(3,5-difluorophenyl)methyl]-7,10-bis[[4-[4-[[4,7,10-tris[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane.
What is the SMILES notation for 1,4-bis[(3,5-difluorophenyl)methyl]-7,10-bis[[4-[4-[[4,7,10-tris[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane?
The canonical SMILES for 1,4-bis[(3,5-difluorophenyl)methyl]-7,10-bis[[4-[4-[[4,7,10-tris[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane is COc1ccc(CN2CCN(Cc3ccc(OC)cc3)CCN(Cc3ccc(-c4ccc(CN5CCN(Cc6ccc(-c7ccc(CN8CCN(Cc9ccc(OC)cc9)CCN(Cc9ccc(OC)cc9)CCN(Cc9ccc(OC)cc9)CC8)cc7)cc6)CCN(Cc6cc(F)cc(F)c6)CCN(Cc6cc(F)cc(F)c6)CC5)cc4)cc3)CCN(Cc3ccc(OC)cc3)CC2)cc1.
What is the InChIKey of 1,4-bis[(3,5-difluorophenyl)methyl]-7,10-bis[[4-[4-[[4,7,10-tris[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane?
The InChIKey is HALUCUDFRSSHBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C114H136F4N12O6/c1-131-109-35-15-93(16-36-109)81-123-53-49-119(50-54-124(82-94-17-37-110(132-2)38-18-94)58-62-127(61-57-123)85-97-23-43-113(135-5)44-24-97)77-89-7-27-101(28-8-89)103-31-11-91(12-32-103)79-121-47-48-122(66-68-130(88-100-73-107(117)76-108(118)74-100)70-69-129(67-65-121)87-99-71-105(115)75-106(116)72-99)80-92-13-33-104(34-14-92)102-29-9-90(10-30-102)78-120-51-55-125(83-95-19-39-111(133-3)40-20-95)59-63-128(86-98-25-45-114(136-6)46-26-98)64-60-126(56-52-120)84-96-21-41-112(134-4)42-22-96/h7-46,71-76H,47-70,77-88H2,1-6H3.
What are the key properties of 1,4-bis[(3,5-difluorophenyl)methyl]-7,10-bis[[4-[4-[[4,7,10-tris[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane?
1,4-bis[(3,5-difluorophenyl)methyl]-7,10-bis[[4-[4-[[4,7,10-tris[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane has a molecular weight of 1846.41 g/mol, XLogP of 18.60, 32 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis[(3,5-difluorophenyl)methyl]-7,10-bis[[4-[4-[[4,7,10-tris[(4-methoxyphenyl)methyl]-1,4,7,10-tetrazacyclododec-1-yl]methyl]phenyl]phenyl]methyl]-1,4,7,10-tetrazacyclododecane is sourced from PubChem (CID 177488325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).