N-[[2,6-bis[3,5-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]phenyl]phenyl]methylsulfanyl]hydroxylamine

C139H161NOS — CID 177479499

IUPACN-[[2,6-bis[3,5-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]phenyl]phenyl]methylsulfanyl]hydroxylamine
SMILESCC(C)c1cccc(C(C)C)c1-c1cc(-c2cc(-c3cc(-c4c(C(C)C)cccc4C(C)C)cc(-c4c(C(C)C)cccc4C(C)C)c3)cc(-c3cccc(-c4cc(-c5cc(-c6c(C(C)C)cccc6C(C)C)cc(-c6c(C(C)C)cccc6C(C)C)c5)cc(-c5cc(-c6c(C(C)C)cccc6C(C)C)cc(-c6c(C(C)C)cccc6C(C)C)c5)c4)c3CSNO)c2)cc(-c2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C139H161NOS/c1-79(2)113-42-33-43-114(80(3)4)132(113)105-66-99(67-106(74-105)133-115(81(5)6)44-34-45-116(133)82(7)8)95-60-96(100-68-107(134-117(83(9)10)46-35-47-118(134)84(11)12)75-108(69-100)135-119(85(13)14)48-36-49-120(135)86(15)16)63-103(62-95)129-58-41-59-130(131(129)78-142-140-141)104-64-97(101-70-109(136-121(87(17)18)50-37-51-122(136)88(19)20)76-110(71-101)137-123(89(21)22)52-38-53-124(137)90(23)24)61-98(65-104)102-72-111(138-125(91(25)26)54-39-55-126(138)92(27)28)77-112(73-102)139-127(93(29)30)56-40-57-128(139)94(31)32/h33-77,79-94,140-141H,78H2,1-32H3
InChIKeyCNLUQFAANZYCTR-UHFFFAOYSA-N
MW1893.89 g/mol
LogP43.13
Rot. Bonds33

About N-[[2,6-bis[3,5-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]phenyl]phenyl]methylsulfanyl]hydroxylamine

N-[[2,6-bis[3,5-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]phenyl]phenyl]methylsulfanyl]hydroxylamine (PubChem CID 177479499) has the molecular formula C139H161NOS and a molecular weight of 1893.89 g/mol. Its IUPAC name is N-[[2,6-bis[3,5-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]phenyl]phenyl]methylsulfanyl]hydroxylamine.

Molecular Properties

Compound NameN-[[2,6-bis[3,5-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]phenyl]phenyl]methylsulfanyl]hydroxylamine
PubChem CID177479499
Molecular FormulaC139H161NOS
Molecular Weight1893.89 g/mol
Exact Mass1892.23
IUPAC NameN-[[2,6-bis[3,5-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]phenyl]phenyl]methylsulfanyl]hydroxylamine
SMILESCC(C)c1cccc(C(C)C)c1-c1cc(-c2cc(-c3cc(-c4c(C(C)C)cccc4C(C)C)cc(-c4c(C(C)C)cccc4C(C)C)c3)cc(-c3cccc(-c4cc(-c5cc(-c6c(C(C)C)cccc6C(C)C)cc(-c6c(C(C)C)cccc6C(C)C)c5)cc(-c5cc(-c6c(C(C)C)cccc6C(C)C)cc(-c6c(C(C)C)cccc6C(C)C)c5)c4)c3CSNO)c2)cc(-c2c(C(C)C)cccc2C(C)C)c1
InChIInChI=1S/C139H161NOS/c1-79(2)113-42-33-43-114(80(3)4)132(113)105-66-99(67-106(74-105)133-115(81(5)6)44-34-45-116(133)82(7)8)95-60-96(100-68-107(134-117(83(9)10)46-35-47-118(134)84(11)12)75-108(69-100)135-119(85(13)14)48-36-49-120(135)86(15)16)63-103(62-95)129-58-41-59-130(131(129)78-142-140-141)104-64-97(101-70-109(136-121(87(17)18)50-37-51-122(136)88(19)20)76-110(71-101)137-123(89(21)22)52-38-53-124(137)90(23)24)61-98(65-104)102-72-111(138-125(91(25)26)54-39-55-126(138)92(27)28)77-112(73-102)139-127(93(29)30)56-40-57-128(139)94(31)32/h33-77,79-94,140-141H,78H2,1-32H3
InChIKeyCNLUQFAANZYCTR-UHFFFAOYSA-N
XLogP43.13
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms142
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001893.89
LogP ≤ 543.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[2,6-bis[3,5-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]phenyl]phenyl]methylsulfanyl]hydroxylamine?
The IUPAC name of N-[[2,6-bis[3,5-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]phenyl]phenyl]methylsulfanyl]hydroxylamine (CID 177479499) is N-[[2,6-bis[3,5-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]phenyl]phenyl]methylsulfanyl]hydroxylamine.
What is the SMILES notation for N-[[2,6-bis[3,5-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]phenyl]phenyl]methylsulfanyl]hydroxylamine?
The canonical SMILES for N-[[2,6-bis[3,5-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]phenyl]phenyl]methylsulfanyl]hydroxylamine is CC(C)c1cccc(C(C)C)c1-c1cc(-c2cc(-c3cc(-c4c(C(C)C)cccc4C(C)C)cc(-c4c(C(C)C)cccc4C(C)C)c3)cc(-c3cccc(-c4cc(-c5cc(-c6c(C(C)C)cccc6C(C)C)cc(-c6c(C(C)C)cccc6C(C)C)c5)cc(-c5cc(-c6c(C(C)C)cccc6C(C)C)cc(-c6c(C(C)C)cccc6C(C)C)c5)c4)c3CSNO)c2)cc(-c2c(C(C)C)cccc2C(C)C)c1.
What is the InChIKey of N-[[2,6-bis[3,5-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]phenyl]phenyl]methylsulfanyl]hydroxylamine?
The InChIKey is CNLUQFAANZYCTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C139H161NOS/c1-79(2)113-42-33-43-114(80(3)4)132(113)105-66-99(67-106(74-105)133-115(81(5)6)44-34-45-116(133)82(7)8)95-60-96(100-68-107(134-117(83(9)10)46-35-47-118(134)84(11)12)75-108(69-100)135-119(85(13)14)48-36-49-120(135)86(15)16)63-103(62-95)129-58-41-59-130(131(129)78-142-140-141)104-64-97(101-70-109(136-121(87(17)18)50-37-51-122(136)88(19)20)76-110(71-101)137-123(89(21)22)52-38-53-124(137)90(23)24)61-98(65-104)102-72-111(138-125(91(25)26)54-39-55-126(138)92(27)28)77-112(73-102)139-127(93(29)30)56-40-57-128(139)94(31)32/h33-77,79-94,140-141H,78H2,1-32H3.
What are the key properties of N-[[2,6-bis[3,5-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]phenyl]phenyl]methylsulfanyl]hydroxylamine?
N-[[2,6-bis[3,5-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]phenyl]phenyl]methylsulfanyl]hydroxylamine has a molecular weight of 1893.89 g/mol, XLogP of 43.13, 33 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,6-bis[3,5-bis[3,5-bis[2,6-di(propan-2-yl)phenyl]phenyl]phenyl]phenyl]methylsulfanyl]hydroxylamine is sourced from PubChem (CID 177479499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).