N,N,12,16,22-pentakis-phenyl-5-oxa-12,16,22-triaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine

C54H37BN4O — CID 155654356

IUPACN,N,12,16,22-pentakis-phenyl-5-oxa-12,16,22-triaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)Oc2ccccc2N5c2ccccc2)cc1
InChIInChI=1S/C54H37BN4O/c1-6-20-38(21-7-1)56(39-22-8-2-9-23-39)43-34-50-54-51(35-43)59(42-28-14-5-15-29-42)48-37-49-53(60-52-33-19-18-32-47(52)58(49)41-26-12-4-13-27-41)36-45(48)55(54)44-30-16-17-31-46(44)57(50)40-24-10-3-11-25-40/h1-37H
InChIKeyNARPJGRUYLFHPP-UHFFFAOYSA-N
MW768.73 g/mol
LogP12.81
Rot. Bonds6

About N,N,12,16,22-pentakis-phenyl-5-oxa-12,16,22-triaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine

N,N,12,16,22-pentakis-phenyl-5-oxa-12,16,22-triaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine (PubChem CID 155654356) has the molecular formula C54H37BN4O and a molecular weight of 768.73 g/mol. Its IUPAC name is N,N,12,16,22-pentakis-phenyl-5-oxa-12,16,22-triaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine.

Molecular Properties

Compound NameN,N,12,16,22-pentakis-phenyl-5-oxa-12,16,22-triaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine
PubChem CID155654356
Molecular FormulaC54H37BN4O
Molecular Weight768.73 g/mol
Exact Mass768.31
IUPAC NameN,N,12,16,22-pentakis-phenyl-5-oxa-12,16,22-triaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)Oc2ccccc2N5c2ccccc2)cc1
InChIInChI=1S/C54H37BN4O/c1-6-20-38(21-7-1)56(39-22-8-2-9-23-39)43-34-50-54-51(35-43)59(42-28-14-5-15-29-42)48-37-49-53(60-52-33-19-18-32-47(52)58(49)41-26-12-4-13-27-41)36-45(48)55(54)44-30-16-17-31-46(44)57(50)40-24-10-3-11-25-40/h1-37H
InChIKeyNARPJGRUYLFHPP-UHFFFAOYSA-N
XLogP12.81
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.73
LogP ≤ 512.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N,N,12,16,22-pentakis-phenyl-5-oxa-12,16,22-triaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine with MolForge

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Related Compounds

N,N,16,22-tetraphenyl-5,12-dioxa-16,22-diaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine
CID 155654386
N,N,5,12,16,22-hexakis-phenyl-5,12,16,22-tetraza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine
CID 155654379
N,N,12,18,22,28-hexakis-phenyl-12,18,22,28-tetraza-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-pentadecaen-15-amine
CID 159024197
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-N,15-N,25-N,25-N,12,18,22,38-octakis-phenyl-28,31-dioxa-12,18,22,38-tetraza-1,5-diboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.027,43.029,42.030,39.032,37.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,26,29(42),30(39),32,34,36,40-octadecaene-15,25-diamine
CID 163696611
N,N,12,18,22,26,33-heptakis-phenyl-36-oxa-12,18,22,26-tetraza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23(43),24,27,29,31,34,37,39,41-octadecaen-15-amine
CID 162496441
15-N,15-N,25-N,25-N,28-pentakis-phenyl-12,18,22-trioxa-28-aza-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 162496409
18,22,32-trimethyl-15-N,15-N,25-N,25-N,35-N,35-N,38-heptakis-phenyl-12,28-dioxa-18,22,32,38-tetraza-1,5,45-triboratridecacyclo[25.21.1.15,13.133,37.02,21.04,19.06,11.023,49.029,48.031,46.039,44.017,51.045,50]henpentaconta-2(21),3,6,8,10,13,15,17(51),19,23(49),24,26,29(48),30,33(50),34,36,39,41,43,46-henicosaene-15,25,35-triamine
CID 163937506
11-N,11-N,31-N,31-N,51-N,51-N,14,34,54-nonakis-phenyl-8,28,48-trioxa-14,34,54-triaza-1,21,41-triborahexadecacyclo[47.11.1.19,13.129,33.02,47.04,45.05,24.07,22.015,20.025,44.027,42.035,40.053,61.055,60.021,63.041,62]trihexaconta-2,4,6,9,11,13(63),15,17,19,22,24,26,29,31,33(62),35,37,39,42,44,46,49,51,53(61),55,57,59-heptacosaene-11,31,51-triamine
CID 163580524
33-(2,6-dimethylphenyl)-N,N,12,18,22,26-hexakis-phenyl-36-oxa-12,18,22,26-tetraza-1,5,33-triboraundecacyclo[21.19.1.15,13.02,21.04,19.06,11.025,34.027,32.035,43.037,42.017,44]tetratetraconta-2(21),3,6,8,10,13(44),14,16,19,23,25(34),27,29,31,35(43),37,39,41-octadecaen-15-amine
CID 162496411
N,N,5,42-tetraphenyl-11,36-dioxa-5,25,42-triaza-1,18,32-triboratridecacyclo[35.11.1.16,10.02,35.04,33.07,32.08,25.09,18.012,17.019,24.026,31.041,49.043,48]pentaconta-2,4(33),6(50),7,9,12,14,16,19,21,23,26,28,30,34,37,39,41(49),43,45,47-henicosaen-39-amine
CID 162243630
22-(2,6-diphenylphenyl)-15-N,15-N,25-N,25-N,18,28-hexakis-phenyl-12-oxa-18,22,28-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),20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
CID 162704602

Frequently Asked Questions

What is the IUPAC name of N,N,12,16,22-pentakis-phenyl-5-oxa-12,16,22-triaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine?
The IUPAC name of N,N,12,16,22-pentakis-phenyl-5-oxa-12,16,22-triaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine (CID 155654356) is N,N,12,16,22-pentakis-phenyl-5-oxa-12,16,22-triaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine.
What is the SMILES notation for N,N,12,16,22-pentakis-phenyl-5-oxa-12,16,22-triaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine?
The canonical SMILES for N,N,12,16,22-pentakis-phenyl-5-oxa-12,16,22-triaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2)Oc2ccccc2N5c2ccccc2)cc1.
What is the InChIKey of N,N,12,16,22-pentakis-phenyl-5-oxa-12,16,22-triaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine?
The InChIKey is NARPJGRUYLFHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H37BN4O/c1-6-20-38(21-7-1)56(39-22-8-2-9-23-39)43-34-50-54-51(35-43)59(42-28-14-5-15-29-42)48-37-49-53(60-52-33-19-18-32-47(52)58(49)41-26-12-4-13-27-41)36-45(48)55(54)44-30-16-17-31-46(44)57(50)40-24-10-3-11-25-40/h1-37H.
What are the key properties of N,N,12,16,22-pentakis-phenyl-5-oxa-12,16,22-triaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine?
N,N,12,16,22-pentakis-phenyl-5-oxa-12,16,22-triaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine has a molecular weight of 768.73 g/mol, XLogP of 12.81, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,12,16,22-pentakis-phenyl-5-oxa-12,16,22-triaza-1-boraheptacyclo[15.11.1.02,15.04,13.06,11.021,29.023,28]nonacosa-2,4(13),6,8,10,14,17,19,21(29),23,25,27-dodecaen-19-amine is sourced from PubChem (CID 155654356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).