N,N-diphenyl-3,25-dioxa-19-aza-32-boranonacyclo[17.13.1.120,24.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),4,6,8,11,13,15,17,20(34),21,23,26,28,30-pentadecaen-22-amine

C42H25BN2O2 — CID 170519869

IUPACN,N-diphenyl-3,25-dioxa-19-aza-32-boranonacyclo[17.13.1.120,24.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),4,6,8,11,13,15,17,20(34),21,23,26,28,30-pentadecaen-22-amine
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5ccccc5c5cc6c(oc7ccccc76)c(c52)B4c2ccccc2O3)cc1
InChIInChI=1S/C42H25BN2O2/c1-3-13-26(14-4-1)44(27-15-5-2-6-16-27)28-23-35-39-38(24-28)46-37-22-12-9-19-33(37)43(39)40-41-31(29-17-7-10-20-34(29)45(35)41)25-32-30-18-8-11-21-36(30)47-42(32)40/h1-25H
InChIKeyROLOMPBDNPMZSU-UHFFFAOYSA-N
MW600.49 g/mol
LogP9.09
Rot. Bonds3

About N,N-diphenyl-3,25-dioxa-19-aza-32-boranonacyclo[17.13.1.120,24.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),4,6,8,11,13,15,17,20(34),21,23,26,28,30-pentadecaen-22-amine

N,N-diphenyl-3,25-dioxa-19-aza-32-boranonacyclo[17.13.1.120,24.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),4,6,8,11,13,15,17,20(34),21,23,26,28,30-pentadecaen-22-amine (PubChem CID 170519869) has the molecular formula C42H25BN2O2 and a molecular weight of 600.49 g/mol. Its IUPAC name is N,N-diphenyl-3,25-dioxa-19-aza-32-boranonacyclo[17.13.1.120,24.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),4,6,8,11,13,15,17,20(34),21,23,26,28,30-pentadecaen-22-amine.

Molecular Properties

Compound NameN,N-diphenyl-3,25-dioxa-19-aza-32-boranonacyclo[17.13.1.120,24.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),4,6,8,11,13,15,17,20(34),21,23,26,28,30-pentadecaen-22-amine
PubChem CID170519869
Molecular FormulaC42H25BN2O2
Molecular Weight600.49 g/mol
Exact Mass600.20
IUPAC NameN,N-diphenyl-3,25-dioxa-19-aza-32-boranonacyclo[17.13.1.120,24.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),4,6,8,11,13,15,17,20(34),21,23,26,28,30-pentadecaen-22-amine
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5ccccc5c5cc6c(oc7ccccc76)c(c52)B4c2ccccc2O3)cc1
InChIInChI=1S/C42H25BN2O2/c1-3-13-26(14-4-1)44(27-15-5-2-6-16-27)28-23-35-39-38(24-28)46-37-22-12-9-19-33(37)43(39)40-41-31(29-17-7-10-20-34(29)45(35)41)25-32-30-18-8-11-21-36(30)47-42(32)40/h1-25H
InChIKeyROLOMPBDNPMZSU-UHFFFAOYSA-N
XLogP9.09
TPSA30.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.49
LogP ≤ 59.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N-diphenyl-3,25-dioxa-19-aza-32-boranonacyclo[17.13.1.120,24.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),4,6,8,11,13,15,17,20(34),21,23,26,28,30-pentadecaen-22-amine with MolForge

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Related Compounds

N,N-diphenyl-34,40-dioxa-12,30-diaza-1,5-diboratridecacyclo[33.11.1.119,23.02,33.04,31.05,21.06,11.012,20.013,18.022,30.024,29.039,47.041,46]octatetraconta-2(33),3,6,8,10,13,15,17,19(48),20,22,24,26,28,31,35,37,39(47),41,43,45-henicosaen-37-amine
CID 174000294
20-N,20-N,30-N,30-N-tetraphenyl-23,27-dioxa-17,33-diaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2(26),3,6(48),7,9,11,13,15,18(47),19,21,24,28,30,32(45),34,36,38,40,42,44(46)-henicosaene-20,30-diamine
CID 153134637
N,N,36-triphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3(40),4,6,8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaen-17-amine
CID 170519866
23-N,23-N,37-N,37-N-tetraphenyl-26,34-dioxa-30-thia-20,40-diaza-1,8-diborapentadecacyclo[33.16.1.18,21.19,13.140,47.02,33.04,31.05,29.07,27.014,19.039,52.041,46.020,55.025,54.051,53]pentapentaconta-2,4(31),5(29),6,9(55),10,12,14,16,18,21(54),22,24,27,32,35,37,39(52),41,43,45,47,49,51(53)-tetracosaene-23,37-diamine
CID 156621746
30-chloro-20-N,20-N,40-N,40-N,23,37-hexakis-phenyl-27,33,43-trioxa-17,23,37-triaza-1,5,50-triborapentadecacyclo[26.25.1.15,18.16,10.138,42.02,26.04,24.011,16.032,54.034,53.036,51.044,49.017,57.022,56.050,55]heptapentaconta-2(26),3,6(57),7,9,11,13,15,18(56),19,21,24,28,30,32(54),34(53),35,38(55),39,41,44,46,48,51-tetracosaene-20,40-diamine
CID 162714351
25-carbazol-9-yl-N,N,18,22-tetraphenyl-12,28-dioxa-18,20,22-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13,15,17(36),20,23(35),24,26,29,31,33-pentadecaen-15-amine
CID 156680711
5,34-di(carbazol-9-yl)-2,37-diphenyl-12-oxa-2,23,37-triaza-9,30-diboradodecacyclo[36.3.1.03,8.09,41.010,22.011,19.013,18.021,25.023,40.024,29.030,39.031,36]dotetraconta-1(41),3(8),4,6,10,13,15,17,19,21,24(29),25,27,31(36),32,34,38(42),39-octadecaene
CID 168813494
26-methyl-9,23-dioxa-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene
CID 164770870
22-dibenzofuran-4-yl-15-N,15-N,25-N,25-N,28-pentakis-phenyl-12-oxa-18-thia-22,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 164832941
N,N,14-triphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-amine
CID 164807342
15-carbazol-9-yl-N,N,28-triphenyl-12,18,22,36-tetraoxa-28-aza-1,5-diboradecacyclo[21.11.1.15,13.17,33.02,21.04,19.06,11.027,35.029,34.017,37]heptatriaconta-2,4(19),6,8,10,13(37),14,16,20,23,25,27(35),29(34),30,32-pentadecaen-25-amine
CID 161253766
11-carbazol-9-yl-17-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;17-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-14-phenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene;17-(18,27-diphenyl-9,18,27-triazaheptacyclo[18.7.0.02,10.03,8.011,19.012,17.021,26]heptacosa-1,3,5,7,10,12,14,16,19,21,23,25-dodecaen-9-yl)-N,N,14-triphenyl-8-oxa-14-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaen-11-amine
CID 161305189

Frequently Asked Questions

What is the IUPAC name of N,N-diphenyl-3,25-dioxa-19-aza-32-boranonacyclo[17.13.1.120,24.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),4,6,8,11,13,15,17,20(34),21,23,26,28,30-pentadecaen-22-amine?
The IUPAC name of N,N-diphenyl-3,25-dioxa-19-aza-32-boranonacyclo[17.13.1.120,24.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),4,6,8,11,13,15,17,20(34),21,23,26,28,30-pentadecaen-22-amine (CID 170519869) is N,N-diphenyl-3,25-dioxa-19-aza-32-boranonacyclo[17.13.1.120,24.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),4,6,8,11,13,15,17,20(34),21,23,26,28,30-pentadecaen-22-amine.
What is the SMILES notation for N,N-diphenyl-3,25-dioxa-19-aza-32-boranonacyclo[17.13.1.120,24.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),4,6,8,11,13,15,17,20(34),21,23,26,28,30-pentadecaen-22-amine?
The canonical SMILES for N,N-diphenyl-3,25-dioxa-19-aza-32-boranonacyclo[17.13.1.120,24.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),4,6,8,11,13,15,17,20(34),21,23,26,28,30-pentadecaen-22-amine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5ccccc5c5cc6c(oc7ccccc76)c(c52)B4c2ccccc2O3)cc1.
What is the InChIKey of N,N-diphenyl-3,25-dioxa-19-aza-32-boranonacyclo[17.13.1.120,24.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),4,6,8,11,13,15,17,20(34),21,23,26,28,30-pentadecaen-22-amine?
The InChIKey is ROLOMPBDNPMZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25BN2O2/c1-3-13-26(14-4-1)44(27-15-5-2-6-16-27)28-23-35-39-38(24-28)46-37-22-12-9-19-33(37)43(39)40-41-31(29-17-7-10-20-34(29)45(35)41)25-32-30-18-8-11-21-36(30)47-42(32)40/h1-25H.
What are the key properties of N,N-diphenyl-3,25-dioxa-19-aza-32-boranonacyclo[17.13.1.120,24.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),4,6,8,11,13,15,17,20(34),21,23,26,28,30-pentadecaen-22-amine?
N,N-diphenyl-3,25-dioxa-19-aza-32-boranonacyclo[17.13.1.120,24.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),4,6,8,11,13,15,17,20(34),21,23,26,28,30-pentadecaen-22-amine has a molecular weight of 600.49 g/mol, XLogP of 9.09, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diphenyl-3,25-dioxa-19-aza-32-boranonacyclo[17.13.1.120,24.02,10.04,9.012,33.013,18.026,31.032,34]tetratriaconta-1(33),2(10),4,6,8,11,13,15,17,20(34),21,23,26,28,30-pentadecaen-22-amine is sourced from PubChem (CID 170519869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).