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

C64H57BN2O — CID 174018417

IUPAC7,7,10,10,18,18-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
SMILESCCC[C@H](C)c1ccc(N2c3c4c(cc5c3C(C)(C)c3ccccc3-5)-c3cccc5c6cc7ccccc7cc6n(c35)B4c3oc4cc5c(cc4c32)C(C)(C)CCC5(C)C)c(-c2ccccc2)c1
InChIInChI=1S/C64H57BN2O/c1-9-18-37(2)39-27-28-53(45(31-39)38-19-11-10-12-20-38)66-59-49-35-51-52(63(5,6)30-29-62(51,3)4)36-55(49)68-61(59)65-57-48(34-47-42-23-15-16-26-50(42)64(7,8)56(47)60(57)66)44-25-17-24-43-46-32-40-21-13-14-22-41(40)33-54(46)67(65)58(43)44/h10-17,19-28,31-37H,9,18,29-30H2,1-8H3/t37-/m0/s1
InChIKeyIVIRWHVSDADZCF-QNGWXLTQSA-N
MW880.99 g/mol
LogP16.34
Rot. Bonds5

About 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

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 (PubChem CID 174018417) has the molecular formula C64H57BN2O and a molecular weight of 880.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name7,7,10,10,18,18-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
PubChem CID174018417
Molecular FormulaC64H57BN2O
Molecular Weight880.99 g/mol
Exact Mass880.46
IUPAC Name7,7,10,10,18,18-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
SMILESCCC[C@H](C)c1ccc(N2c3c4c(cc5c3C(C)(C)c3ccccc3-5)-c3cccc5c6cc7ccccc7cc6n(c35)B4c3oc4cc5c(cc4c32)C(C)(C)CCC5(C)C)c(-c2ccccc2)c1
InChIInChI=1S/C64H57BN2O/c1-9-18-37(2)39-27-28-53(45(31-39)38-19-11-10-12-20-38)66-59-49-35-51-52(63(5,6)30-29-62(51,3)4)36-55(49)68-61(59)65-57-48(34-47-42-23-15-16-26-50(42)64(7,8)56(47)60(57)66)44-25-17-24-43-46-32-40-21-13-14-22-41(40)33-54(46)67(65)58(43)44/h10-17,19-28,31-37H,9,18,29-30H2,1-8H3/t37-/m0/s1
InChIKeyIVIRWHVSDADZCF-QNGWXLTQSA-N
XLogP16.34
TPSA21.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.99
LogP ≤ 516.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 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
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
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
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
15-(4-tert-butyl-2-phenylphenyl)-7,7,10,10-tetramethyl-3-oxa-15,40-diaza-1-boraundecacyclo[22.16.1.125,29.02,14.04,13.06,11.016,41.018,23.030,39.033,38.040,42]dotetraconta-2(14),4,6(11),12,16,18,20,22,24(41),25,27,29(42),30(39),31,33,35,37-heptadecaene
CID 174132847
6,11-ditert-butyl-26-(4-tert-butyl-2-phenylphenyl)-23,23,31,31,34,34-hexamethyl-38-thia-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 174130133
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
16-tert-butyl-34-(4-tert-butyl-2-phenylphenyl)-3,3,25,25,28,28-hexamethyl-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-32-oxa-19,34-diaza-20-boranonacyclo[18.14.1.02,10.04,9.012,35.013,18.021,33.022,31.024,29]pentatriaconta-1(35),2(10),4,6,8,11,13(18),14,16,21(33),22,24(29),30-tridecaene
CID 174128606
15-(4-tert-butyl-2-phenylphenyl)-3,3,7,7,10,10-hexamethyl-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 174130145
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
18-(9,9-dimethylfluoren-2-yl)-5,5,8,8,15,23,23,26,26-nonamethyl-12-(5,5,8,8-tetramethyl-3-phenyl-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-decaene
CID 167372856
27-(4-tert-butyl-2-phenylphenyl)-24,24,33,33,36,36-hexamethyl-9,9-diphenyl-29-oxa-2,27-diaza-9-sila-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.017,25.018,23.028,40.030,39.032,37.014,42]dotetraconta-3,5,7,10,12,14(42),15,17(25),18,20,22,26(41),28(40),30,32(37),38-hexadecaene
CID 174129648

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC[C@H](C)c1ccc(N2c3c4c(cc5c3C(C)(C)c3ccccc3-5)-c3cccc5c6cc7ccccc7cc6n(c35)B4c3oc4cc5c(cc4c32)C(C)(C)CCC5(C)C)c(-c2ccccc2)c1.
What is the InChIKey of 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?
The InChIKey is IVIRWHVSDADZCF-QNGWXLTQSA-N. The full InChI is InChI=1S/C64H57BN2O/c1-9-18-37(2)39-27-28-53(45(31-39)38-19-11-10-12-20-38)66-59-49-35-51-52(63(5,6)30-29-62(51,3)4)36-55(49)68-61(59)65-57-48(34-47-42-23-15-16-26-50(42)64(7,8)56(47)60(57)66)44-25-17-24-43-46-32-40-21-13-14-22-41(40)33-54(46)67(65)58(43)44/h10-17,19-28,31-37H,9,18,29-30H2,1-8H3/t37-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 880.99 g/mol, XLogP of 16.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174018417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).