N,N,11,27-tetraphenyl-1,11,27-triaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine

C54H35BN4 — CID 177260327

IUPACN,N,11,27-tetraphenyl-1,11,27-triaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5cc6c7ccccc7n(-c7ccccc7)c6cc5c5cccc(c52)B4c2ccccc2N3c2ccccc2)cc1
InChIInChI=1S/C54H35BN4/c1-5-18-36(19-6-1)56(37-20-7-2-8-21-37)40-32-51-53-52(33-40)59-50-34-43-41-26-13-15-30-47(41)57(38-22-9-3-10-23-38)49(43)35-44(50)42-27-17-29-46(54(42)59)55(53)45-28-14-16-31-48(45)58(51)39-24-11-4-12-25-39/h1-35H
InChIKeySGDUJHQBDJWELJ-UHFFFAOYSA-N
MW750.71 g/mol
LogP11.96
Rot. Bonds5

About N,N,11,27-tetraphenyl-1,11,27-triaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine

N,N,11,27-tetraphenyl-1,11,27-triaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine (PubChem CID 177260327) has the molecular formula C54H35BN4 and a molecular weight of 750.71 g/mol. Its IUPAC name is N,N,11,27-tetraphenyl-1,11,27-triaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine.

Molecular Properties

Compound NameN,N,11,27-tetraphenyl-1,11,27-triaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine
PubChem CID177260327
Molecular FormulaC54H35BN4
Molecular Weight750.71 g/mol
Exact Mass750.30
IUPAC NameN,N,11,27-tetraphenyl-1,11,27-triaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine
SMILESc1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5cc6c7ccccc7n(-c7ccccc7)c6cc5c5cccc(c52)B4c2ccccc2N3c2ccccc2)cc1
InChIInChI=1S/C54H35BN4/c1-5-18-36(19-6-1)56(37-20-7-2-8-21-37)40-32-51-53-52(33-40)59-50-34-43-41-26-13-15-30-47(41)57(38-22-9-3-10-23-38)49(43)35-44(50)42-27-17-29-46(54(42)59)55(53)45-28-14-16-31-48(45)58(51)39-24-11-4-12-25-39/h1-35H
InChIKeySGDUJHQBDJWELJ-UHFFFAOYSA-N
XLogP11.96
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.71
LogP ≤ 511.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N,N,11,27-tetraphenyl-1,11,27-triaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine with MolForge

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Related Compounds

20,30-di(carbazol-9-yl)-23,27-diphenyl-17,23,27,33-tetraza-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;8,14-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene;N,N,8,14-tetraphenyl-8,14-diaza-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 159272798
N,8,14-triphenyl-N-(9-phenylcarbazol-3-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaen-5-amine
CID 140856051
18,32-di(carbazol-9-yl)-15,25,35-triphenyl-21,29-dioxa-15,25,35-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16(43),17,19,22,27,30,32,34(42),36,38,40-octadecaene;18-N,18-N,32-N,32-N,15,25,35-heptakis-phenyl-21,29-dioxa-15,25,35-triaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9,11,13,16(43),17,19,22,27,30,32,34(42),36,38,40-octadecaene-18,32-diamine;23-N,23-N,37-N,37-N,30-pentakis-phenyl-26,34-dioxa-20,30,40-triaza-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;30-phenyl-26,34-dioxa-20,30,40-triaza-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
CID 159638078
N,N,20,26-tetraphenyl-16,20,26-triaza-1-boranonacyclo[19.11.1.15,9.02,19.04,17.010,15.025,33.027,32.016,34]tetratriaconta-2,4(17),5,7,9(34),10,12,14,18,21,23,25(33),27,29,31-pentadecaen-23-amine
CID 167377915
30-chloro-20-N,20-N,40-N,40-N,23,27,33,37-octakis-phenyl-17,23,27,33,37,43-hexaza-1,5,55-triboraheptadecacyclo[30.26.1.15,18.16,10.138,42.143,50.02,26.04,24.011,16.028,59.034,58.036,56.044,49.017,63.022,62.054,60.055,61]trihexaconta-2(26),3,6(63),7,9,11,13,15,18(62),19,21,24,28,30,32(59),34(58),35,38,40,42(61),44,46,48,50,52,54(60),56-heptacosaene-20,40-diamine
CID 162713902
8-N,8-N,40-N,40-N,5,11,37,43-octakis-phenyl-1,5,11,37,43-pentaza-18,30-diboratridecacyclo[24.20.1.16,10.130,38.02,21.04,19.012,17.022,47.027,46.029,44.031,36.018,49.042,48]nonatetraconta-2(21),3,6,8,10(49),12,14,16,19,22(47),23,25,27(46),28,31,33,35,38(48),39,41,44-henicosaene-8,40-diamine
CID 167378171
26,30,34-triphenyl-20,26,30,34,40-pentaza-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
CID 156621733
13-N,13-N,19-N,19-N,30-N,30-N,36-N,36-N,16,33-decakis-phenyl-16,22,27,33-tetraza-9,40-diboratridecacyclo[25.17.1.14,8.19,17.128,32.02,26.03,23.010,15.034,39.041,45.021,47.022,48.040,46]octatetraconta-1(44),2(26),3(23),4,6,8(48),10(15),11,13,17,19,21(47),24,28(46),29,31,34(39),35,37,41(45),42-henicosaene-13,19,30,36-tetramine
CID 160798023
30-tert-butyl-N,N,23,27-tetraphenyl-17,23,25,27,33-pentaza-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-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaen-20-amine
CID 156680659
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
5,21-diphenyl-24-(2-phenylcarbazol-9-yl)-2,21-diaza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(26),3(8),4,6,9,11,13(27),15,17,19,22,24-dodecaene
CID 155618088
5,11,22-triphenyl-5,11,22,28-tetraza-1,18-diboraundecacyclo[21.16.1.16,10.128,35.02,21.04,19.012,17.027,40.029,34.018,42.039,41]dotetraconta-2(21),3,6,8,10(42),12,14,16,19,23,25,27(40),29,31,33,35,37,39(41)-octadecaene
CID 171607602

Frequently Asked Questions

What is the IUPAC name of N,N,11,27-tetraphenyl-1,11,27-triaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine?
The IUPAC name of N,N,11,27-tetraphenyl-1,11,27-triaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine (CID 177260327) is N,N,11,27-tetraphenyl-1,11,27-triaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine.
What is the SMILES notation for N,N,11,27-tetraphenyl-1,11,27-triaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine?
The canonical SMILES for N,N,11,27-tetraphenyl-1,11,27-triaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5cc6c7ccccc7n(-c7ccccc7)c6cc5c5cccc(c52)B4c2ccccc2N3c2ccccc2)cc1.
What is the InChIKey of N,N,11,27-tetraphenyl-1,11,27-triaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine?
The InChIKey is SGDUJHQBDJWELJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35BN4/c1-5-18-36(19-6-1)56(37-20-7-2-8-21-37)40-32-51-53-52(33-40)59-50-34-43-41-26-13-15-30-47(41)57(38-22-9-3-10-23-38)49(43)35-44(50)42-27-17-29-46(54(42)59)55(53)45-28-14-16-31-48(45)58(51)39-24-11-4-12-25-39/h1-35H.
What are the key properties of N,N,11,27-tetraphenyl-1,11,27-triaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine?
N,N,11,27-tetraphenyl-1,11,27-triaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine has a molecular weight of 750.71 g/mol, XLogP of 11.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,11,27-tetraphenyl-1,11,27-triaza-20-boranonacyclo[17.13.1.120,28.02,14.04,12.05,10.015,33.021,26.032,34]tetratriaconta-2(14),3,5,7,9,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaen-30-amine is sourced from PubChem (CID 177260327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).