N-(4-butoxyphenyl)-27-(4-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine

C81H84BN3O2 — CID 174142660

IUPACN-(4-butoxyphenyl)-27-(4-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine
SMILESCCCCOc1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccc(CCCC)cc2)c2cc4c(c5c2B3N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2cc3oc6cc7c(cc6c3cc2-5)C(C)(C)CCC7(C)C)C(C)(C)c2ccccc2-4)cc1
InChIInChI=1S/C81H84BN3O2/c1-13-15-22-51-27-29-54(30-28-51)84-70-45-55(83(52-23-18-17-19-24-52)53-31-35-57(36-32-53)86-43-16-14-2)34-38-68(70)82-76-71(84)48-61-58-25-20-21-26-63(58)81(11,12)75(61)74(76)62-46-59-60-47-66-67(80(9,10)42-41-79(66,7)8)49-72(60)87-73(59)50-69(62)85(82)56-33-37-64-65(44-56)78(5,6)40-39-77(64,3)4/h17-21,23-38,44-50H,13-16,22,39-43H2,1-12H3
InChIKeyYUKCVOQCECGPRD-UHFFFAOYSA-N
MW1142.39 g/mol
LogP21.29
Rot. Bonds12

About N-(4-butoxyphenyl)-27-(4-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine

N-(4-butoxyphenyl)-27-(4-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine (PubChem CID 174142660) has the molecular formula C81H84BN3O2 and a molecular weight of 1142.39 g/mol. Its IUPAC name is N-(4-butoxyphenyl)-27-(4-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine.

Molecular Properties

Compound NameN-(4-butoxyphenyl)-27-(4-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine
PubChem CID174142660
Molecular FormulaC81H84BN3O2
Molecular Weight1142.39 g/mol
Exact Mass1141.67
IUPAC NameN-(4-butoxyphenyl)-27-(4-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine
SMILESCCCCOc1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccc(CCCC)cc2)c2cc4c(c5c2B3N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2cc3oc6cc7c(cc6c3cc2-5)C(C)(C)CCC7(C)C)C(C)(C)c2ccccc2-4)cc1
InChIInChI=1S/C81H84BN3O2/c1-13-15-22-51-27-29-54(30-28-51)84-70-45-55(83(52-23-18-17-19-24-52)53-31-35-57(36-32-53)86-43-16-14-2)34-38-68(70)82-76-71(84)48-61-58-25-20-21-26-63(58)81(11,12)75(61)74(76)62-46-59-60-47-66-67(80(9,10)42-41-79(66,7)8)49-72(60)87-73(59)50-69(62)85(82)56-33-37-64-65(44-56)78(5,6)40-39-77(64,3)4/h17-21,23-38,44-50H,13-16,22,39-43H2,1-12H3
InChIKeyYUKCVOQCECGPRD-UHFFFAOYSA-N
XLogP21.29
TPSA32.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms87
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001142.39
LogP ≤ 521.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-(4-butoxyphenyl)-27-(4-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine with MolForge

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Related Compounds

27-(4-tert-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-(4-methylphenyl)-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine
CID 174132183
3,3,20,20-tetramethyl-27-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,27-diaza-26-boraundecacyclo[24.14.1.113,21.02,10.04,9.012,41.014,19.028,40.030,38.032,37.025,42]dotetraconta-1,4,6,8,10,12(41),14,16,18,21,23,25(42),28(40),29,32,34,36,38-octadecaene
CID 174128533
26-(4-butyl-2-phenylphenyl)-10,10,31,31-tetramethyl-42-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-22,38-dioxa-26,42-diaza-27-boraundecacyclo[25.15.1.03,11.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2,4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene
CID 174140854
23-(4-butylphenyl)-3,3,30,30,33,33-hexamethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-26-oxa-23,38-diaza-24-boradecacyclo[22.14.1.02,10.04,9.012,39.013,22.015,20.025,37.027,36.029,34]nonatriaconta-1(39),2(10),4,6,8,11,13,15,17,19,21,25(37),27,29(34),35-pentadecaene
CID 174141442
42-(4-butylphenyl)-5,5,8,8,31,31,34,34-octamethyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,38-dioxa-12,42-diaza-1-boraundecacyclo[22.18.1.02,11.04,9.013,43.014,22.016,21.025,41.027,39.028,37.030,35]tritetraconta-2,4(9),10,13,16,18,20,22,24(43),25(41),26,28,30(35),36,39-pentadecaene
CID 174142554
3,3-dimethyl-13-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-17-phenyl-21-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaene
CID 174018032
10,10,24,24,27,27-hexamethyl-15-phenyl-31-(4-phenylphenyl)-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19,31-diaza-20-boraoctacyclo[18.11.1.03,11.04,9.012,32.013,18.021,30.023,28]dotriaconta-1(32),2,4,6,8,11,13(18),14,16,21,23(28),29-dodecaene
CID 174127840
N,N-bis(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-29,29-dimethyl-8-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-11-oxa-8,19-diaza-9-boraoctacyclo[18.10.1.02,7.09,31.010,18.012,17.022,30.023,28]hentriaconta-1(30),2(7),3,5,10(18),12,14,16,20(31),21,23,25,27-tridecaen-4-amine
CID 174133208
N,N-bis(4-butylphenyl)-26,26-dimethyl-16-(2-methyl-4-phenylphenyl)-8-(3-phenylphenyl)-8,16-diaza-9-boraheptacyclo[15.10.1.02,7.09,28.010,15.019,27.020,25]octacosa-1(27),2,4,6,10(15),11,13,17(28),18,20,22,24-dodecaen-12-amine
CID 174139099
34-butyl-22,22,25,25,37-pentamethyl-15-phenyl-11,18-dioxa-15,30-diaza-16-boratridecacyclo[42.3.1.02,14.04,12.05,10.016,47.017,29.019,28.021,26.030,46.031,36.037,45.038,43]octatetraconta-1(48),2(14),3,5,7,9,12,17(29),19,21(26),27,31(36),32,34,38,40,42,44,46-nonadecaene
CID 174142603
21-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-3,3-dimethyl-N,N-bis(3-phenylphenyl)-31-oxa-13,21-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.014,19.022,34.024,32.025,30]pentatriaconta-1,4,6,8,10,12(35),14(19),15,17,22(34),23,25,27,29,32-pentadecaen-16-amine
CID 174128420
N-(9,9-dimethylfluoren-2-yl)-5,5,8,8,23,23,26,26-octamethyl-18-(4-methylphenyl)-N-phenyl-12-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-oxa-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13,15,17(32),19(31),20,22(27),28-decaen-15-amine
CID 167371468

Frequently Asked Questions

What is the IUPAC name of N-(4-butoxyphenyl)-27-(4-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine?
The IUPAC name of N-(4-butoxyphenyl)-27-(4-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine (CID 174142660) is N-(4-butoxyphenyl)-27-(4-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine.
What is the SMILES notation for N-(4-butoxyphenyl)-27-(4-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine?
The canonical SMILES for N-(4-butoxyphenyl)-27-(4-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine is CCCCOc1ccc(N(c2ccccc2)c2ccc3c(c2)N(c2ccc(CCCC)cc2)c2cc4c(c5c2B3N(c2ccc3c(c2)C(C)(C)CCC3(C)C)c2cc3oc6cc7c(cc6c3cc2-5)C(C)(C)CCC7(C)C)C(C)(C)c2ccccc2-4)cc1.
What is the InChIKey of N-(4-butoxyphenyl)-27-(4-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine?
The InChIKey is YUKCVOQCECGPRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H84BN3O2/c1-13-15-22-51-27-29-54(30-28-51)84-70-45-55(83(52-23-18-17-19-24-52)53-31-35-57(36-32-53)86-43-16-14-2)34-38-68(70)82-76-71(84)48-61-58-25-20-21-26-63(58)81(11,12)75(61)74(76)62-46-59-60-47-66-67(80(9,10)42-41-79(66,7)8)49-72(60)87-73(59)50-69(62)85(82)56-33-37-64-65(44-56)78(5,6)40-39-77(64,3)4/h17-21,23-38,44-50H,13-16,22,39-43H2,1-12H3.
What are the key properties of N-(4-butoxyphenyl)-27-(4-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine?
N-(4-butoxyphenyl)-27-(4-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine has a molecular weight of 1142.39 g/mol, XLogP of 21.29, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butoxyphenyl)-27-(4-butylphenyl)-8,8,11,11,37,37-hexamethyl-N-phenyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15-oxa-19,27-diaza-20-boradecacyclo[18.18.1.02,18.04,16.05,14.07,12.021,26.028,39.030,38.031,36]nonatriaconta-1(38),2(18),3,5,7(12),13,16,21(26),22,24,28(39),29,31,33,35-pentadecaen-24-amine is sourced from PubChem (CID 174142660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).