6,7,15,16,24,25,33,34-octakis[2-(4-tert-butylphenyl)ethyl]-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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

C128H146N8 — CID 177458198

IUPAC6,7,15,16,24,25,33,34-octakis[2-(4-tert-butylphenyl)ethyl]-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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
SMILESCC(C)(C)c1ccc(CCc2cc3c(cc2CCc2ccc(C(C)(C)C)cc2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc(CCc6ccc(C(C)(C)C)cc6)c(CCc6ccc(C(C)(C)C)cc6)cc52)-c2cc(CCc5ccc(C(C)(C)C)cc5)c(CCc5ccc(C(C)(C)C)cc5)cc2-4)c2cc(CCc4ccc(C(C)(C)C)cc4)c(CCc4ccc(C(C)(C)C)cc4)cc32)cc1
InChIInChI=1S/C128H146N8/c1-121(2,3)97-57-33-81(34-58-97)25-49-89-73-105-106(74-90(89)50-26-82-35-59-98(60-36-82)122(4,5)6)114-129-113(105)133-115-107-75-91(51-27-83-37-61-99(62-38-83)123(7,8)9)92(52-28-84-39-63-100(64-40-84)124(10,11)12)76-108(107)117(130-115)135-119-111-79-95(55-31-87-45-69-103(70-46-87)127(19,20)21)96(56-32-88-47-71-104(72-48-88)128(22,23)24)80-112(111)120(132-119)136-118-110-78-94(54-30-86-43-67-102(68-44-86)126(16,17)18)93(77-109(110)116(131-118)134-114)53-29-85-41-65-101(66-42-85)125(13,14)15/h33-48,57-80H,25-32,49-56H2,1-24H3,(H2,129,130,131,132,133,134,135,136)
InChIKeyDCIQHCHOUPSBLG-UHFFFAOYSA-N
MW1796.63 g/mol
LogP31.53
Rot. Bonds24

About 6,7,15,16,24,25,33,34-octakis[2-(4-tert-butylphenyl)ethyl]-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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene

6,7,15,16,24,25,33,34-octakis[2-(4-tert-butylphenyl)ethyl]-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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (PubChem CID 177458198) has the molecular formula C128H146N8 and a molecular weight of 1796.63 g/mol. Its IUPAC name is 6,7,15,16,24,25,33,34-octakis[2-(4-tert-butylphenyl)ethyl]-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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.

Molecular Properties

Compound Name6,7,15,16,24,25,33,34-octakis[2-(4-tert-butylphenyl)ethyl]-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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
PubChem CID177458198
Molecular FormulaC128H146N8
Molecular Weight1796.63 g/mol
Exact Mass1795.17
IUPAC Name6,7,15,16,24,25,33,34-octakis[2-(4-tert-butylphenyl)ethyl]-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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene
SMILESCC(C)(C)c1ccc(CCc2cc3c(cc2CCc2ccc(C(C)(C)C)cc2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc(CCc6ccc(C(C)(C)C)cc6)c(CCc6ccc(C(C)(C)C)cc6)cc52)-c2cc(CCc5ccc(C(C)(C)C)cc5)c(CCc5ccc(C(C)(C)C)cc5)cc2-4)c2cc(CCc4ccc(C(C)(C)C)cc4)c(CCc4ccc(C(C)(C)C)cc4)cc32)cc1
InChIInChI=1S/C128H146N8/c1-121(2,3)97-57-33-81(34-58-97)25-49-89-73-105-106(74-90(89)50-26-82-35-59-98(60-36-82)122(4,5)6)114-129-113(105)133-115-107-75-91(51-27-83-37-61-99(62-38-83)123(7,8)9)92(52-28-84-39-63-100(64-40-84)124(10,11)12)76-108(107)117(130-115)135-119-111-79-95(55-31-87-45-69-103(70-46-87)127(19,20)21)96(56-32-88-47-71-104(72-48-88)128(22,23)24)80-112(111)120(132-119)136-118-110-78-94(54-30-86-43-67-102(68-44-86)126(16,17)18)93(77-109(110)116(131-118)134-114)53-29-85-41-65-101(66-42-85)125(13,14)15/h33-48,57-80H,25-32,49-56H2,1-24H3,(H2,129,130,131,132,133,134,135,136)
InChIKeyDCIQHCHOUPSBLG-UHFFFAOYSA-N
XLogP31.53
TPSA108.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms136
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001796.63
LogP ≤ 531.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 6,7,15,16,24,25,33,34-octakis[2-(4-tert-butylphenyl)ethyl]-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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,7,15,16,24,25,33,34-octakis[2-(4-tert-butylphenyl)ethyl]-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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The IUPAC name of 6,7,15,16,24,25,33,34-octakis[2-(4-tert-butylphenyl)ethyl]-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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene (CID 177458198) is 6,7,15,16,24,25,33,34-octakis[2-(4-tert-butylphenyl)ethyl]-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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene.
What is the SMILES notation for 6,7,15,16,24,25,33,34-octakis[2-(4-tert-butylphenyl)ethyl]-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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The canonical SMILES for 6,7,15,16,24,25,33,34-octakis[2-(4-tert-butylphenyl)ethyl]-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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is CC(C)(C)c1ccc(CCc2cc3c(cc2CCc2ccc(C(C)(C)C)cc2)-c2nc-3nc3[nH]c(nc4nc(nc5[nH]c(n2)c2cc(CCc6ccc(C(C)(C)C)cc6)c(CCc6ccc(C(C)(C)C)cc6)cc52)-c2cc(CCc5ccc(C(C)(C)C)cc5)c(CCc5ccc(C(C)(C)C)cc5)cc2-4)c2cc(CCc4ccc(C(C)(C)C)cc4)c(CCc4ccc(C(C)(C)C)cc4)cc32)cc1.
What is the InChIKey of 6,7,15,16,24,25,33,34-octakis[2-(4-tert-butylphenyl)ethyl]-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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
The InChIKey is DCIQHCHOUPSBLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C128H146N8/c1-121(2,3)97-57-33-81(34-58-97)25-49-89-73-105-106(74-90(89)50-26-82-35-59-98(60-36-82)122(4,5)6)114-129-113(105)133-115-107-75-91(51-27-83-37-61-99(62-38-83)123(7,8)9)92(52-28-84-39-63-100(64-40-84)124(10,11)12)76-108(107)117(130-115)135-119-111-79-95(55-31-87-45-69-103(70-46-87)127(19,20)21)96(56-32-88-47-71-104(72-48-88)128(22,23)24)80-112(111)120(132-119)136-118-110-78-94(54-30-86-43-67-102(68-44-86)126(16,17)18)93(77-109(110)116(131-118)134-114)53-29-85-41-65-101(66-42-85)125(13,14)15/h33-48,57-80H,25-32,49-56H2,1-24H3,(H2,129,130,131,132,133,134,135,136).
What are the key properties of 6,7,15,16,24,25,33,34-octakis[2-(4-tert-butylphenyl)ethyl]-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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene?
6,7,15,16,24,25,33,34-octakis[2-(4-tert-butylphenyl)ethyl]-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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene has a molecular weight of 1796.63 g/mol, XLogP of 31.53, 24 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,15,16,24,25,33,34-octakis[2-(4-tert-butylphenyl)ethyl]-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]tetraconta-1,3,5,7,9,11,13(18),14,16,19(39),20,22(27),23,25,28,30(37),31(36),32,34-nonadecaene is sourced from PubChem (CID 177458198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).