6-butyl-23,23,31,31,34,34-hexamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene

C61H63BN2O — CID 174141799

IUPAC6-butyl-23,23,31,31,34,34-hexamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene
SMILESCCCCc1ccc2c(c1)c1cccc3c1n2B1c2oc4cc5c(cc4c2N(c2ccc4c(c2)C(C)(C)CCC4(C)C)c2c1c-3cc1c2C(C)(C)c2ccccc2-1)C(C)(C)CCC5(C)C
InChIInChI=1S/C61H63BN2O/c1-12-13-17-35-22-25-49-40(30-35)38-19-16-20-39-42-32-41-37-18-14-15-21-44(37)61(10,11)51(41)55-52(42)62(64(49)53(38)39)56-54(43-33-47-48(34-50(43)65-56)60(8,9)29-28-59(47,6)7)63(55)36-23-24-45-46(31-36)58(4,5)27-26-57(45,2)3/h14-16,18-25,30-34H,12-13,17,26-29H2,1-11H3
InChIKeySTAOGZOBOQLWLB-UHFFFAOYSA-N
MW851.00 g/mol
LogP15.31
Rot. Bonds4

About 6-butyl-23,23,31,31,34,34-hexamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene

6-butyl-23,23,31,31,34,34-hexamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene (PubChem CID 174141799) has the molecular formula C61H63BN2O and a molecular weight of 851.00 g/mol. Its IUPAC name is 6-butyl-23,23,31,31,34,34-hexamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene.

Molecular Properties

Compound Name6-butyl-23,23,31,31,34,34-hexamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene
PubChem CID174141799
Molecular FormulaC61H63BN2O
Molecular Weight851.00 g/mol
Exact Mass850.50
IUPAC Name6-butyl-23,23,31,31,34,34-hexamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene
SMILESCCCCc1ccc2c(c1)c1cccc3c1n2B1c2oc4cc5c(cc4c2N(c2ccc4c(c2)C(C)(C)CCC4(C)C)c2c1c-3cc1c2C(C)(C)c2ccccc2-1)C(C)(C)CCC5(C)C
InChIInChI=1S/C61H63BN2O/c1-12-13-17-35-22-25-49-40(30-35)38-19-16-20-39-42-32-41-37-18-14-15-21-44(37)61(10,11)51(41)55-52(42)62(64(49)53(38)39)56-54(43-33-47-48(34-50(43)65-56)60(8,9)29-28-59(47,6)7)63(55)36-23-24-45-46(31-36)58(4,5)27-26-57(45,2)3/h14-16,18-25,30-34H,12-13,17,26-29H2,1-11H3
InChIKeySTAOGZOBOQLWLB-UHFFFAOYSA-N
XLogP15.31
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500851.00
LogP ≤ 515.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-butyl-23,23,31,31,34,34-hexamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene with MolForge

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Related Compounds

15-(4-butyl-2-phenylphenyl)-7,7,10,10,25,25-hexamethyl-3-oxa-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.018,26.019,24.033,42.034,39.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17,19,21,23,26,28,30,32(45),33(42),34,36,38,40-octadecaene
CID 174141710
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
7,7,10,10-tetramethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-oxa-18-thia-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene
CID 174016851
7,7,10,10,18,18-hexamethyl-15-[4-[(2S)-pentan-2-yl]-2-phenylphenyl]-3-oxa-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16(44),17(25),19,21,23,26,28,30,32(45),33,35,37,39,41-octadecaene
CID 174018417
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
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
15,41-bis(4-tert-butylphenyl)-7,7,10,10,18,18-hexamethyl-3-oxa-31-thia-15,41-diaza-1-boraundecacyclo[25.14.1.02,14.04,13.06,11.016,42.017,25.019,24.028,40.030,38.032,37]dotetraconta-2(14),4,6(11),12,16(42),17(25),19,21,23,26,28(40),29,32,34,36,38-hexadecaene
CID 174132153
26-(4-butyl-2-phenylphenyl)-3,3-dimethyl-42-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-31,38-dioxa-22-thia-26,42-diaza-27-boraundecacyclo[25.15.1.02,10.04,9.012,43.013,25.015,23.016,21.028,41.030,39.032,37]tritetraconta-1(43),2(10),4,6,8,11,13(25),14,16,18,20,23,28,30(39),32,34,36,40-octadecaene
CID 174140850
23-(4-butylphenyl)-30,30,33,33-tetramethyl-38-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-3,26-dioxa-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-1,4,6,8,10,12(39),13,15,17,19,21,25(37),27,29(34),35-pentadecaene
CID 174141310
3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-18-oxa-15,43-diaza-1-boradodecacyclo[25.16.1.128,32.02,14.04,13.06,11.016,44.017,25.019,24.033,42.035,40.043,45]pentatetraconta-2(14),4,6(11),12,16,19,21,23,25,27(44),28,30,32(45),33,35,37,39,41-octadecaene
CID 174016888
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
3,3,7,7,10,10-hexamethyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.017,22.030,39.032,37.040,42]dotetraconta-2(14),4,6(11),12,16(41),17,19,21,23,25,27,29(42),30,32,34,36,38-heptadecaene
CID 174016558

Frequently Asked Questions

What is the IUPAC name of 6-butyl-23,23,31,31,34,34-hexamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene?
The IUPAC name of 6-butyl-23,23,31,31,34,34-hexamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene (CID 174141799) is 6-butyl-23,23,31,31,34,34-hexamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene.
What is the SMILES notation for 6-butyl-23,23,31,31,34,34-hexamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene?
The canonical SMILES for 6-butyl-23,23,31,31,34,34-hexamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene is CCCCc1ccc2c(c1)c1cccc3c1n2B1c2oc4cc5c(cc4c2N(c2ccc4c(c2)C(C)(C)CCC4(C)C)c2c1c-3cc1c2C(C)(C)c2ccccc2-1)C(C)(C)CCC5(C)C.
What is the InChIKey of 6-butyl-23,23,31,31,34,34-hexamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene?
The InChIKey is STAOGZOBOQLWLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H63BN2O/c1-12-13-17-35-22-25-49-40(30-35)38-19-16-20-39-42-32-41-37-18-14-15-21-44(37)61(10,11)51(41)55-52(42)62(64(49)53(38)39)56-54(43-33-47-48(34-50(43)65-56)60(8,9)29-28-59(47,6)7)63(55)36-23-24-45-46(31-36)58(4,5)27-26-57(45,2)3/h14-16,18-25,30-34H,12-13,17,26-29H2,1-11H3.
What are the key properties of 6-butyl-23,23,31,31,34,34-hexamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene?
6-butyl-23,23,31,31,34,34-hexamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene has a molecular weight of 851.00 g/mol, XLogP of 15.31, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butyl-23,23,31,31,34,34-hexamethyl-26-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-38-oxa-2,26-diaza-1-boraundecacyclo[23.14.1.12,9.03,8.014,40.016,24.017,22.027,39.028,37.030,35.013,41]hentetraconta-3(8),4,6,9(41),10,12,14,16(24),17,19,21,25(40),27(39),28,30(35),36-hexadecaene is sourced from PubChem (CID 174141799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).