9,14,32-tris(3,5-ditert-butylphenyl)-28-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),22,24,26,30,32-hexadecaene

C74H76N2O — CID 177285953

IUPAC9,14,32-tris(3,5-ditert-butylphenyl)-28-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),22,24,26,30,32-hexadecaene
SMILESCC(C)(C)c1cc(-c2ccc3c(c2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c5cc6c(cc5n3c24)c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c4oc5ccccc5c4n6c23)cc(C(C)(C)C)c1
InChIInChI=1S/C74H76N2O/c1-69(2,3)47-25-42(26-48(36-47)70(4,5)6)41-23-24-61-54(31-41)57-32-45(43-27-49(71(7,8)9)37-50(28-43)72(10,11)12)33-58-55-40-63-56(39-62(55)75(61)65(57)58)59-34-46(44-29-51(73(13,14)15)38-52(30-44)74(16,17)18)35-60-66(59)76(63)67-53-21-19-20-22-64(53)77-68(60)67/h19-40H,1-18H3
InChIKeyGJPHNKFWGGGWGT-UHFFFAOYSA-N
MW1009.43 g/mol
LogP21.52
Rot. Bonds3

About 9,14,32-tris(3,5-ditert-butylphenyl)-28-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),22,24,26,30,32-hexadecaene

9,14,32-tris(3,5-ditert-butylphenyl)-28-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),22,24,26,30,32-hexadecaene (PubChem CID 177285953) has the molecular formula C74H76N2O and a molecular weight of 1009.43 g/mol. Its IUPAC name is 9,14,32-tris(3,5-ditert-butylphenyl)-28-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),22,24,26,30,32-hexadecaene.

Molecular Properties

Compound Name9,14,32-tris(3,5-ditert-butylphenyl)-28-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),22,24,26,30,32-hexadecaene
PubChem CID177285953
Molecular FormulaC74H76N2O
Molecular Weight1009.43 g/mol
Exact Mass1008.60
IUPAC Name9,14,32-tris(3,5-ditert-butylphenyl)-28-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),22,24,26,30,32-hexadecaene
SMILESCC(C)(C)c1cc(-c2ccc3c(c2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c5cc6c(cc5n3c24)c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c4oc5ccccc5c4n6c23)cc(C(C)(C)C)c1
InChIInChI=1S/C74H76N2O/c1-69(2,3)47-25-42(26-48(36-47)70(4,5)6)41-23-24-61-54(31-41)57-32-45(43-27-49(71(7,8)9)37-50(28-43)72(10,11)12)33-58-55-40-63-56(39-62(55)75(61)65(57)58)59-34-46(44-29-51(73(13,14)15)38-52(30-44)74(16,17)18)35-60-66(59)76(63)67-53-21-19-20-22-64(53)77-68(60)67/h19-40H,1-18H3
InChIKeyGJPHNKFWGGGWGT-UHFFFAOYSA-N
XLogP21.52
TPSA21.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.43
LogP ≤ 521.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 9,14,32-tris(3,5-ditert-butylphenyl)-28-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),22,24,26,30,32-hexadecaene with MolForge

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Related Compounds

N,N-diphenyl-4-[9,14,32-tris(3,5-ditert-butylphenyl)-28-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2(19),3,6(11),7,9,12(35),13,15,17,21(29),22,24,26,30,32-hexadecaen-7-yl]aniline
CID 177285866
9,14,22-tris(3,5-ditert-butylphenyl)-7-(9-phenylcarbazol-3-yl)-26-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.027,32.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),27,29,31-hexadecaene
CID 177285972
6,11,32-tris(3,5-ditert-butylphenyl)-22-oxa-15,20-diazadecacyclo[18.13.1.14,8.02,19.03,16.09,14.021,29.023,28.030,34.015,35]pentatriaconta-1(33),2(19),3(16),4,6,8(35),9(14),10,12,17,21(29),23,25,27,30(34),31-hexadecaene
CID 177285843
9,14,22-tritert-butyl-7-(9-phenylcarbazol-3-yl)-26-oxa-1,5-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.024,34.025,33.027,32.016,35]pentatriaconta-2(19),3,6(11),7,9,12(35),13,15,17,20(34),21,23,25(33),27,29,31-hexadecaene
CID 177285826
24-tert-butyl-19-pyridin-2-yl-4-oxa-15-azaheptacyclo[13.10.1.02,14.03,11.05,10.016,21.022,26]hexacosa-1(25),2(14),3(11),5,7,9,12,16(21),17,19,22(26),23-dodecaene
CID 168771836
N,N-diphenyl-4-[9,14,32-tris(3,5-ditert-butylphenyl)-22-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.023,28.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),23,25,27,30,32-hexadecaen-7-yl]aniline
CID 177285982
17-(4-tert-butyl-2,6-dimethylphenyl)-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15,17,19(33),20(32),21,23(31),24,26,28-pentadecaene;17-(3,5-ditert-butylphenyl)-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15,17,19(33),20(32),21,23(31),24,26,28-pentadecaene;17-(2,6-dimethyl-4-propan-2-ylphenyl)-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15,17,19(33),20(32),21,23(31),24,26,28-pentadecaene;17-(2,4,6-trimethylphenyl)-4,30-dioxa-1-azanonacyclo[17.13.1.02,14.03,11.05,10.015,33.020,32.023,31.024,29]tritriaconta-2(14),3(11),5,7,9,12,15,17,19(33),20(32),21,23(31),24,26,28-pentadecaene
CID 159493895
5,12,20,27-tetrakis(3,5-ditert-butylphenyl)-9,24-diazanonacyclo[15.13.1.12,9.03,8.010,15.018,23.024,31.025,30.016,32]dotriaconta-1(31),2(32),3(8),4,6,10(15),11,13,16,18(23),19,21,25(30),26,28-pentadecaene
CID 164809493
8,13,22-tris(3,5-ditert-butylphenyl)-32-thia-1,4-diazadecacyclo[18.13.1.14,11.02,19.03,16.05,10.024,34.025,33.026,31.015,35]pentatriaconta-2(19),3(16),5(10),6,8,11,13,15(35),17,20(34),21,23,25(33),26,28,30-hexadecaene
CID 177285927
21,43-bis(3,5-ditert-butylphenyl)-10,32-dithia-5,27-diazatridecacyclo[25.17.1.15,19.02,26.04,24.06,18.09,17.011,16.028,40.031,39.033,38.041,45.023,46]hexatetraconta-1(45),2,4(24),6(18),7,9(17),11,13,15,19,21,23(46),25,28(40),29,31(39),33,35,37,41,43-henicosaene
CID 169289656
5,10-diphenyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 162740169
5,10-ditert-butyl-1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaene
CID 102489233

Frequently Asked Questions

What is the IUPAC name of 9,14,32-tris(3,5-ditert-butylphenyl)-28-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),22,24,26,30,32-hexadecaene?
The IUPAC name of 9,14,32-tris(3,5-ditert-butylphenyl)-28-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),22,24,26,30,32-hexadecaene (CID 177285953) is 9,14,32-tris(3,5-ditert-butylphenyl)-28-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),22,24,26,30,32-hexadecaene.
What is the SMILES notation for 9,14,32-tris(3,5-ditert-butylphenyl)-28-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),22,24,26,30,32-hexadecaene?
The canonical SMILES for 9,14,32-tris(3,5-ditert-butylphenyl)-28-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),22,24,26,30,32-hexadecaene is CC(C)(C)c1cc(-c2ccc3c(c2)c2cc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc4c5cc6c(cc5n3c24)c2cc(-c3cc(C(C)(C)C)cc(C(C)(C)C)c3)cc3c4oc5ccccc5c4n6c23)cc(C(C)(C)C)c1.
What is the InChIKey of 9,14,32-tris(3,5-ditert-butylphenyl)-28-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),22,24,26,30,32-hexadecaene?
The InChIKey is GJPHNKFWGGGWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H76N2O/c1-69(2,3)47-25-42(26-48(36-47)70(4,5)6)41-23-24-61-54(31-41)57-32-45(43-27-49(71(7,8)9)37-50(28-43)72(10,11)12)33-58-55-40-63-56(39-62(55)75(61)65(57)58)59-34-46(44-29-51(73(13,14)15)38-52(30-44)74(16,17)18)35-60-66(59)76(63)67-53-21-19-20-22-64(53)77-68(60)67/h19-40H,1-18H3.
What are the key properties of 9,14,32-tris(3,5-ditert-butylphenyl)-28-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),22,24,26,30,32-hexadecaene?
9,14,32-tris(3,5-ditert-butylphenyl)-28-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),22,24,26,30,32-hexadecaene has a molecular weight of 1009.43 g/mol, XLogP of 21.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9,14,32-tris(3,5-ditert-butylphenyl)-28-oxa-5,20-diazadecacyclo[18.13.1.15,12.02,19.04,17.06,11.021,29.022,27.030,34.016,35]pentatriaconta-1(34),2,4(17),6(11),7,9,12(35),13,15,18,21(29),22,24,26,30,32-hexadecaene is sourced from PubChem (CID 177285953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).