4-methyl-2,6-bis[(15,24,33-tritert-butyl-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-nonadecaen-6-yl)iminomethyl]phenol

C97H90N18O — CID 101127386

IUPAC4-methyl-2,6-bis[(15,24,33-tritert-butyl-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-nonadecaen-6-yl)iminomethyl]phenol
SMILESCc1cc(/C=N/c2ccc3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c3c2)-c2ccc(C(C)(C)C)cc2-7)c2ccc(C(C)(C)C)cc62)-c2ccc(C(C)(C)C)cc2-5)c(O)c(/C=N/c2ccc3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c3c2)-c2ccc(C(C)(C)C)cc2-7)c2ccc(C(C)(C)C)cc62)-c2ccc(C(C)(C)C)cc2-5)c1
InChIInChI=1S/C97H90N18O/c1-48-36-49(46-98-57-26-34-65-73(44-57)90-112-80-63-32-24-55(96(14,15)16)42-71(63)86(108-80)104-76-59-28-20-51(92(2,3)4)38-67(59)84(100-76)102-78-61-30-22-53(94(8,9)10)40-69(61)88(106-78)110-82(65)114-90)75(116)50(37-48)47-99-58-27-35-66-74(45-58)91-113-81-64-33-25-56(97(17,18)19)43-72(64)87(109-81)105-77-60-29-21-52(93(5,6)7)39-68(60)85(101-77)103-79-62-31-23-54(95(11,12)13)41-70(62)89(107-79)111-83(66)115-91/h20-47,116H,1-19H3,(H2,100,102,104,106,108,110,112,114)(H2,101,103,105,107,109,111,113,115)/b98-46+,99-47+
InChIKeyLVAKMCFAFCHWMR-BSGBCBCUSA-N
MW1523.91 g/mol
LogP23.35
Rot. Bonds4

About 4-methyl-2,6-bis[(15,24,33-tritert-butyl-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-nonadecaen-6-yl)iminomethyl]phenol

4-methyl-2,6-bis[(15,24,33-tritert-butyl-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-nonadecaen-6-yl)iminomethyl]phenol (PubChem CID 101127386) has the molecular formula C97H90N18O and a molecular weight of 1523.91 g/mol. Its IUPAC name is 4-methyl-2,6-bis[(15,24,33-tritert-butyl-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-nonadecaen-6-yl)iminomethyl]phenol.

Molecular Properties

Compound Name4-methyl-2,6-bis[(15,24,33-tritert-butyl-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-nonadecaen-6-yl)iminomethyl]phenol
PubChem CID101127386
Molecular FormulaC97H90N18O
Molecular Weight1523.91 g/mol
Exact Mass1522.75
IUPAC Name4-methyl-2,6-bis[(15,24,33-tritert-butyl-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-nonadecaen-6-yl)iminomethyl]phenol
SMILESCc1cc(/C=N/c2ccc3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c3c2)-c2ccc(C(C)(C)C)cc2-7)c2ccc(C(C)(C)C)cc62)-c2ccc(C(C)(C)C)cc2-5)c(O)c(/C=N/c2ccc3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c3c2)-c2ccc(C(C)(C)C)cc2-7)c2ccc(C(C)(C)C)cc62)-c2ccc(C(C)(C)C)cc2-5)c1
InChIInChI=1S/C97H90N18O/c1-48-36-49(46-98-57-26-34-65-73(44-57)90-112-80-63-32-24-55(96(14,15)16)42-71(63)86(108-80)104-76-59-28-20-51(92(2,3)4)38-67(59)84(100-76)102-78-61-30-22-53(94(8,9)10)40-69(61)88(106-78)110-82(65)114-90)75(116)50(37-48)47-99-58-27-35-66-74(45-58)91-113-81-64-33-25-56(97(17,18)19)43-72(64)87(109-81)105-77-60-29-21-52(93(5,6)7)39-68(60)85(101-77)103-79-62-31-23-54(95(11,12)13)41-70(62)89(107-79)111-83(66)115-91/h20-47,116H,1-19H3,(H2,100,102,104,106,108,110,112,114)(H2,101,103,105,107,109,111,113,115)/b98-46+,99-47+
InChIKeyLVAKMCFAFCHWMR-BSGBCBCUSA-N
XLogP23.35
TPSA262.79 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds4
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001523.91
LogP ≤ 523.35
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 4-methyl-2,6-bis[(15,24,33-tritert-butyl-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-nonadecaen-6-yl)iminomethyl]phenol with MolForge

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Related Compounds

6,15,25,34-tetratert-butyl-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 135421171
6,15,25,33-tetratert-butyl-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 137286393
16,24,33-tritert-butyl-6,7-diiodo-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(37),2,4,6,8,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
CID 135504008
6,15,24-tritert-butyl-33-iodo-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
CID 135435788
6,15,25-tritert-butyl-34-iodo-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 135406718
6,15,33-tritert-butyl-25-nitro-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaene
CID 137286252
4-[4-[2-[4-(4-carboxyphenyl)phenyl]-3,5,6-triphenyl-4-(15,24,33-tritert-butyl-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(37),2,4(9),5,7,10,12(39),13(18),14,16,19,21,23,25,27,29,31(36),32,34-nonadecaen-6-yl)phenyl]phenyl]benzoic acid
CID 102033462
6,15,33-tritert-butyl-24-[(E)-2-(4-nitrophenyl)ethenyl]-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 136794670
10-[(15,24,33-tritert-butyl-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-nonadecaen-6-yl)oxy]decane-1-thiol
CID 136898006
zinc 36-tert-butyl-2,11,20,29,41,42,43,44-octazadecacyclo[28.10.1.13,10.112,19.121,28.04,9.013,18.022,27.031,40.033,38]tetratetraconta-1(41),2,4(9),5,7,10,12(43),13(18),14,16,19,21,23,25,27,29,31(40),32,34,36,38-henicosaene-6,16,24-trisulfonic acid
CID 135410144
2-tert-butyl-6-[[3-[(3-tert-butyl-2-hydroxy-5-methylphenyl)methylideneamino]phenyl]iminomethyl]-4-methylphenol
CID 137162019
7,23,33,49-tetratert-butyl-2,15,28,41,53,54,55,56-octazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.05,10.017,26.020,25.030,39.031,36.043,52.046,51]hexapentaconta-1,3,5(10),6,8,11,13,15,17(26),18,20(25),21,23,27(55),28,30(39),31(36),32,34,37,40,42(53),43(52),44,46(51),47,49-heptacosaene
CID 137286351

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,6-bis[(15,24,33-tritert-butyl-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-nonadecaen-6-yl)iminomethyl]phenol?
The IUPAC name of 4-methyl-2,6-bis[(15,24,33-tritert-butyl-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-nonadecaen-6-yl)iminomethyl]phenol (CID 101127386) is 4-methyl-2,6-bis[(15,24,33-tritert-butyl-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-nonadecaen-6-yl)iminomethyl]phenol.
What is the SMILES notation for 4-methyl-2,6-bis[(15,24,33-tritert-butyl-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-nonadecaen-6-yl)iminomethyl]phenol?
The canonical SMILES for 4-methyl-2,6-bis[(15,24,33-tritert-butyl-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-nonadecaen-6-yl)iminomethyl]phenol is Cc1cc(/C=N/c2ccc3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c3c2)-c2ccc(C(C)(C)C)cc2-7)c2ccc(C(C)(C)C)cc62)-c2ccc(C(C)(C)C)cc2-5)c(O)c(/C=N/c2ccc3c4nc5nc(nc6[nH]c(nc7nc(nc([nH]4)c3c2)-c2ccc(C(C)(C)C)cc2-7)c2ccc(C(C)(C)C)cc62)-c2ccc(C(C)(C)C)cc2-5)c1.
What is the InChIKey of 4-methyl-2,6-bis[(15,24,33-tritert-butyl-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-nonadecaen-6-yl)iminomethyl]phenol?
The InChIKey is LVAKMCFAFCHWMR-BSGBCBCUSA-N. The full InChI is InChI=1S/C97H90N18O/c1-48-36-49(46-98-57-26-34-65-73(44-57)90-112-80-63-32-24-55(96(14,15)16)42-71(63)86(108-80)104-76-59-28-20-51(92(2,3)4)38-67(59)84(100-76)102-78-61-30-22-53(94(8,9)10)40-69(61)88(106-78)110-82(65)114-90)75(116)50(37-48)47-99-58-27-35-66-74(45-58)91-113-81-64-33-25-56(97(17,18)19)43-72(64)87(109-81)105-77-60-29-21-52(93(5,6)7)39-68(60)85(101-77)103-79-62-31-23-54(95(11,12)13)41-70(62)89(107-79)111-83(66)115-91/h20-47,116H,1-19H3,(H2,100,102,104,106,108,110,112,114)(H2,101,103,105,107,109,111,113,115)/b98-46+,99-47+.
What are the key properties of 4-methyl-2,6-bis[(15,24,33-tritert-butyl-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-nonadecaen-6-yl)iminomethyl]phenol?
4-methyl-2,6-bis[(15,24,33-tritert-butyl-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-nonadecaen-6-yl)iminomethyl]phenol has a molecular weight of 1523.91 g/mol, XLogP of 23.35, 4 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,6-bis[(15,24,33-tritert-butyl-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-nonadecaen-6-yl)iminomethyl]phenol is sourced from PubChem (CID 101127386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).