18-(4-butyl-2-phenylphenyl)-6,6,9,9,15-pentamethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene

C55H51BN2O — CID 174134336

IUPAC18-(4-butyl-2-phenylphenyl)-6,6,9,9,15-pentamethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene
SMILESCCCCc1ccc(N2c3cc4oc5ccccc5c4cc3B3c4c(cc(C)cc42)-c2cc4c(cc2N3c2ccccc2)C(C)(C)CCC4(C)C)c(-c2ccccc2)c1
InChIInChI=1S/C55H51BN2O/c1-7-8-17-36-24-25-47(40(30-36)37-18-11-9-12-19-37)57-49-34-52-42(39-22-15-16-23-51(39)59-52)32-46(49)56-53-43(28-35(2)29-50(53)57)41-31-44-45(55(5,6)27-26-54(44,3)4)33-48(41)58(56)38-20-13-10-14-21-38/h9-16,18-25,28-34H,7-8,17,26-27H2,1-6H3
InChIKeyZSIBESIDZFHILP-UHFFFAOYSA-N
MW766.84 g/mol
LogP13.96
Rot. Bonds6

About 18-(4-butyl-2-phenylphenyl)-6,6,9,9,15-pentamethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene

18-(4-butyl-2-phenylphenyl)-6,6,9,9,15-pentamethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene (PubChem CID 174134336) has the molecular formula C55H51BN2O and a molecular weight of 766.84 g/mol. Its IUPAC name is 18-(4-butyl-2-phenylphenyl)-6,6,9,9,15-pentamethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene.

Molecular Properties

Compound Name18-(4-butyl-2-phenylphenyl)-6,6,9,9,15-pentamethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene
PubChem CID174134336
Molecular FormulaC55H51BN2O
Molecular Weight766.84 g/mol
Exact Mass766.41
IUPAC Name18-(4-butyl-2-phenylphenyl)-6,6,9,9,15-pentamethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene
SMILESCCCCc1ccc(N2c3cc4oc5ccccc5c4cc3B3c4c(cc(C)cc42)-c2cc4c(cc2N3c2ccccc2)C(C)(C)CCC4(C)C)c(-c2ccccc2)c1
InChIInChI=1S/C55H51BN2O/c1-7-8-17-36-24-25-47(40(30-36)37-18-11-9-12-19-37)57-49-34-52-42(39-22-15-16-23-51(39)59-52)32-46(49)56-53-43(28-35(2)29-50(53)57)41-31-44-45(55(5,6)27-26-54(44,3)4)33-48(41)58(56)38-20-13-10-14-21-38/h9-16,18-25,28-34H,7-8,17,26-27H2,1-6H3
InChIKeyZSIBESIDZFHILP-UHFFFAOYSA-N
XLogP13.96
TPSA19.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.84
LogP ≤ 513.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 18-(4-butyl-2-phenylphenyl)-6,6,9,9,15-pentamethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene with MolForge

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Related Compounds

15-butyl-18-(4-butyl-2-phenylphenyl)-6,6,9,9-tetramethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene
CID 174134415
N-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-18-methyl-N,27-diphenyl-11-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaen-23-amine
CID 174142845
27-(4-butylphenyl)-15-(4-butyl-2-phenylphenyl)-N,N,18-triphenyl-11-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaen-24-amine
CID 174134716
26-(4-butyl-2-phenylphenyl)-29-methyl-15-phenyl-10,18-dioxa-15,26-diaza-16-boraoctacyclo[14.14.1.02,14.03,11.04,9.017,25.019,24.027,31]hentriaconta-1(31),2(14),3(11),4,6,8,12,17(25),19,21,23,27,29-tridecaene
CID 174135485
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-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21(26),22,24-dodecaene
CID 174123440
2-(4-butylphenyl)-6,6,9,9-tetramethyl-15-(2-methylphenyl)-18-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-29-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.022,30.023,28]dotriaconta-3,5(10),11,13(32),14,16,19(31),20,22(30),23,25,27-dodecaene
CID 174142831
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
27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-11-oxa-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene
CID 174123443
15-(4-butyl-2-phenylphenyl)-7,7,10,10,34,34,37,37-octamethyl-45-(4-phenylphenyl)-25-oxa-3,41-dithia-15,45-diaza-1-boradodecacyclo[25.18.1.02,14.04,13.06,11.016,46.018,26.019,24.028,44.030,42.031,40.033,38]hexatetraconta-2(14),4,6(11),12,16(46),17,19,21,23,26,28(44),29,31,33(38),39,42-hexadecaene
CID 174142525
26-methyl-15,23-diphenyl-11-oxa-15,23-diaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.017,22.024,28]octacosa-1(28),2(14),3,5,7,9,12,17,19,21,24,26-dodecaene
CID 174123065
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

Frequently Asked Questions

What is the IUPAC name of 18-(4-butyl-2-phenylphenyl)-6,6,9,9,15-pentamethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene?
The IUPAC name of 18-(4-butyl-2-phenylphenyl)-6,6,9,9,15-pentamethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene (CID 174134336) is 18-(4-butyl-2-phenylphenyl)-6,6,9,9,15-pentamethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene.
What is the SMILES notation for 18-(4-butyl-2-phenylphenyl)-6,6,9,9,15-pentamethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene?
The canonical SMILES for 18-(4-butyl-2-phenylphenyl)-6,6,9,9,15-pentamethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene is CCCCc1ccc(N2c3cc4oc5ccccc5c4cc3B3c4c(cc(C)cc42)-c2cc4c(cc2N3c2ccccc2)C(C)(C)CCC4(C)C)c(-c2ccccc2)c1.
What is the InChIKey of 18-(4-butyl-2-phenylphenyl)-6,6,9,9,15-pentamethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene?
The InChIKey is ZSIBESIDZFHILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51BN2O/c1-7-8-17-36-24-25-47(40(30-36)37-18-11-9-12-19-37)57-49-34-52-42(39-22-15-16-23-51(39)59-52)32-46(49)56-53-43(28-35(2)29-50(53)57)41-31-44-45(55(5,6)27-26-54(44,3)4)33-48(41)58(56)38-20-13-10-14-21-38/h9-16,18-25,28-34H,7-8,17,26-27H2,1-6H3.
What are the key properties of 18-(4-butyl-2-phenylphenyl)-6,6,9,9,15-pentamethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene?
18-(4-butyl-2-phenylphenyl)-6,6,9,9,15-pentamethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene has a molecular weight of 766.84 g/mol, XLogP of 13.96, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 18-(4-butyl-2-phenylphenyl)-6,6,9,9,15-pentamethyl-2-phenyl-22-oxa-2,18-diaza-1-boraoctacyclo[15.14.1.03,12.05,10.013,32.019,31.021,29.023,28]dotriaconta-3,5(10),11,13(32),14,16,19,21(29),23,25,27,30-dodecaene is sourced from PubChem (CID 174134336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).