copper 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis[(4-tert-butylphenoxy)methyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

C208H280CuN8O16+2 — CID 173340670

IUPACcopper 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis[(4-tert-butylphenoxy)methyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESCC(C)(C)c1ccc(OCC2C(COc3ccc(C(C)(C)C)cc3)C(COc3ccc(C(C)(C)C)cc3)C3C4NC(NC5NC(NC6NC(NC7NC(N4)C4C(COc8ccc(C(C)(C)C)cc8)C(COc8ccc(C(C)(C)C)cc8)C(COc8ccc(C(C)(C)C)cc8)C(COc8ccc(C(C)(C)C)cc8)C74)C4C(COc7ccc(C(C)(C)C)cc7)C(COc7ccc(C(C)(C)C)cc7)C(COc7ccc(C(C)(C)C)cc7)C(COc7ccc(C(C)(C)C)cc7)C64)C4C(COc6ccc(C(C)(C)C)cc6)C(COc6ccc(C(C)(C)C)cc6)C(COc6ccc(C(C)(C)C)cc6)C(COc6ccc(C(C)(C)C)cc6)C54)C3C2COc2ccc(C(C)(C)C)cc2)cc1.[Cu+2]
InChIInChI=1S/C208H280N8O16.Cu/c1-193(2,3)129-49-81-145(82-50-129)217-113-161-162(114-218-146-83-51-130(52-84-146)194(4,5)6)170(122-226-154-99-67-138(68-100-154)202(28,29)30)178-177(169(161)121-225-153-97-65-137(66-98-153)201(25,26)27)185-209-186(178)214-188-181-173(125-229-157-105-73-141(74-106-157)205(37,38)39)165(117-221-149-89-57-133(58-90-149)197(13,14)15)166(118-222-150-91-59-134(60-92-150)198(16,17)18)174(126-230-158-107-75-142(76-108-158)206(40,41)42)182(181)190(211-188)216-192-184-176(128-232-160-111-79-144(80-112-160)208(46,47)48)168(120-224-152-95-63-136(64-96-152)200(22,23)24)167(119-223-151-93-61-135(62-94-151)199(19,20)21)175(127-231-159-109-77-143(78-110-159)207(43,44)45)183(184)191(212-192)215-189-180-172(124-228-156-103-71-140(72-104-156)204(34,35)36)164(116-220-148-87-55-132(56-88-148)196(10,11)12)163(115-219-147-85-53-131(54-86-147)195(7,8)9)171(179(180)187(210-189)213-185)123-227-155-101-69-139(70-102-155)203(31,32)33;/h49-112,161-192,209-216H,113-128H2,1-48H3;/q;+2
InChIKeyMLZZAJWNDHCLRG-UHFFFAOYSA-N
MW3212.11 g/mol
LogP44.24
Rot. Bonds48

About copper 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis[(4-tert-butylphenoxy)methyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane

copper 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis[(4-tert-butylphenoxy)methyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (PubChem CID 173340670) has the molecular formula C208H280CuN8O16+2 and a molecular weight of 3212.11 g/mol. Its IUPAC name is copper 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis[(4-tert-butylphenoxy)methyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.

Molecular Properties

Compound Namecopper 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis[(4-tert-butylphenoxy)methyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
PubChem CID173340670
Molecular FormulaC208H280CuN8O16+2
Molecular Weight3212.11 g/mol
Exact Mass3209.06
IUPAC Namecopper 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis[(4-tert-butylphenoxy)methyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane
SMILESCC(C)(C)c1ccc(OCC2C(COc3ccc(C(C)(C)C)cc3)C(COc3ccc(C(C)(C)C)cc3)C3C4NC(NC5NC(NC6NC(NC7NC(N4)C4C(COc8ccc(C(C)(C)C)cc8)C(COc8ccc(C(C)(C)C)cc8)C(COc8ccc(C(C)(C)C)cc8)C(COc8ccc(C(C)(C)C)cc8)C74)C4C(COc7ccc(C(C)(C)C)cc7)C(COc7ccc(C(C)(C)C)cc7)C(COc7ccc(C(C)(C)C)cc7)C(COc7ccc(C(C)(C)C)cc7)C64)C4C(COc6ccc(C(C)(C)C)cc6)C(COc6ccc(C(C)(C)C)cc6)C(COc6ccc(C(C)(C)C)cc6)C(COc6ccc(C(C)(C)C)cc6)C54)C3C2COc2ccc(C(C)(C)C)cc2)cc1.[Cu+2]
InChIInChI=1S/C208H280N8O16.Cu/c1-193(2,3)129-49-81-145(82-50-129)217-113-161-162(114-218-146-83-51-130(52-84-146)194(4,5)6)170(122-226-154-99-67-138(68-100-154)202(28,29)30)178-177(169(161)121-225-153-97-65-137(66-98-153)201(25,26)27)185-209-186(178)214-188-181-173(125-229-157-105-73-141(74-106-157)205(37,38)39)165(117-221-149-89-57-133(58-90-149)197(13,14)15)166(118-222-150-91-59-134(60-92-150)198(16,17)18)174(126-230-158-107-75-142(76-108-158)206(40,41)42)182(181)190(211-188)216-192-184-176(128-232-160-111-79-144(80-112-160)208(46,47)48)168(120-224-152-95-63-136(64-96-152)200(22,23)24)167(119-223-151-93-61-135(62-94-151)199(19,20)21)175(127-231-159-109-77-143(78-110-159)207(43,44)45)183(184)191(212-192)215-189-180-172(124-228-156-103-71-140(72-104-156)204(34,35)36)164(116-220-148-87-55-132(56-88-148)196(10,11)12)163(115-219-147-85-53-131(54-86-147)195(7,8)9)171(179(180)187(210-189)213-185)123-227-155-101-69-139(70-102-155)203(31,32)33;/h49-112,161-192,209-216H,113-128H2,1-48H3;/q;+2
InChIKeyMLZZAJWNDHCLRG-UHFFFAOYSA-N
XLogP44.24
TPSA243.92 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds48
Heavy Atoms233
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003212.11
LogP ≤ 544.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Analyze copper 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis[(4-tert-butylphenoxy)methyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane with MolForge

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Related Compounds

4-[(4-tert-butylphenoxy)methyl]piperidine;hydrochloride
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2-[(4-tert-butylphenoxy)methyl]cyclopropane-1-carboxylic acid
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3-[(4-tert-butylphenoxy)methyl]-1-azabicyclo[2.2.2]octane
CID 57018133
1-tert-butyl-4-[[(1S)-2-methylcyclohexyl]methoxy]benzene
CID 144526488
2-[(4-tert-butylphenoxy)methyl]-N-methylcyclopropan-1-amine
CID 112547457
potassium (4-tert-butylphenoxy)methyl-trifluoroboranuide
CID 63704684
2-[[4-(4-tert-butylphenyl)sulfonylphenoxy]methyl]oxirane
CID 22346063
(5S)-5-[(4-tert-butylphenoxy)methyl]-4,5-dihydro-1,3-oxazol-2-amine
CID 67060987
1-tert-butyl-4-[[4-(chloromethyl)phenoxy]methyl]benzene
CID 22280079
1-bromo-4-[2-(4-tert-butylphenoxy)ethoxy]benzene
CID 60627963
2-[(4-tert-butylphenoxy)methyl]-2H-1,3,4-oxadiazole-5-thione
CID 170924004
(3aS,4S,6S,6aS)-4,6-bis[(4-tert-butylphenoxy)methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxole
CID 132536002

Frequently Asked Questions

What is the IUPAC name of copper 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis[(4-tert-butylphenoxy)methyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The IUPAC name of copper 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis[(4-tert-butylphenoxy)methyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane (CID 173340670) is copper 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis[(4-tert-butylphenoxy)methyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane.
What is the SMILES notation for copper 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis[(4-tert-butylphenoxy)methyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The canonical SMILES for copper 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis[(4-tert-butylphenoxy)methyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is CC(C)(C)c1ccc(OCC2C(COc3ccc(C(C)(C)C)cc3)C(COc3ccc(C(C)(C)C)cc3)C3C4NC(NC5NC(NC6NC(NC7NC(N4)C4C(COc8ccc(C(C)(C)C)cc8)C(COc8ccc(C(C)(C)C)cc8)C(COc8ccc(C(C)(C)C)cc8)C(COc8ccc(C(C)(C)C)cc8)C74)C4C(COc7ccc(C(C)(C)C)cc7)C(COc7ccc(C(C)(C)C)cc7)C(COc7ccc(C(C)(C)C)cc7)C(COc7ccc(C(C)(C)C)cc7)C64)C4C(COc6ccc(C(C)(C)C)cc6)C(COc6ccc(C(C)(C)C)cc6)C(COc6ccc(C(C)(C)C)cc6)C(COc6ccc(C(C)(C)C)cc6)C54)C3C2COc2ccc(C(C)(C)C)cc2)cc1.[Cu+2].
What is the InChIKey of copper 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis[(4-tert-butylphenoxy)methyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
The InChIKey is MLZZAJWNDHCLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C208H280N8O16.Cu/c1-193(2,3)129-49-81-145(82-50-129)217-113-161-162(114-218-146-83-51-130(52-84-146)194(4,5)6)170(122-226-154-99-67-138(68-100-154)202(28,29)30)178-177(169(161)121-225-153-97-65-137(66-98-153)201(25,26)27)185-209-186(178)214-188-181-173(125-229-157-105-73-141(74-106-157)205(37,38)39)165(117-221-149-89-57-133(58-90-149)197(13,14)15)166(118-222-150-91-59-134(60-92-150)198(16,17)18)174(126-230-158-107-75-142(76-108-158)206(40,41)42)182(181)190(211-188)216-192-184-176(128-232-160-111-79-144(80-112-160)208(46,47)48)168(120-224-152-95-63-136(64-96-152)200(22,23)24)167(119-223-151-93-61-135(62-94-151)199(19,20)21)175(127-231-159-109-77-143(78-110-159)207(43,44)45)183(184)191(212-192)215-189-180-172(124-228-156-103-71-140(72-104-156)204(34,35)36)164(116-220-148-87-55-132(56-88-148)196(10,11)12)163(115-219-147-85-53-131(54-86-147)195(7,8)9)171(179(180)187(210-189)213-185)123-227-155-101-69-139(70-102-155)203(31,32)33;/h49-112,161-192,209-216H,113-128H2,1-48H3;/q;+2.
What are the key properties of copper 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis[(4-tert-butylphenoxy)methyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane?
copper 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis[(4-tert-butylphenoxy)methyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane has a molecular weight of 3212.11 g/mol, XLogP of 44.24, 48 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for copper 5,6,7,8,14,15,16,17,23,24,25,26,32,33,34,35-hexadecakis[(4-tert-butylphenoxy)methyl]-2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetracontane is sourced from PubChem (CID 173340670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).