32-(2,4-dimethylphenyl)-N,N-diphenyl-23-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-16-amine

C50H34BN3S — CID 174015105

IUPAC32-(2,4-dimethylphenyl)-N,N-diphenyl-23-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-16-amine
SMILESCc1ccc(N2B3c4c(cc(N(c5ccccc5)c5ccccc5)cc4-n4c5ccccc5c5cccc3c54)-c3ccc4sc5ccccc5c4c32)c(C)c1
InChIInChI=1S/C50H34BN3S/c1-31-24-26-42(32(2)28-31)54-50-38(25-27-46-47(50)39-19-10-12-23-45(39)55-46)40-29-35(52(33-14-5-3-6-15-33)34-16-7-4-8-17-34)30-44-48(40)51(54)41-21-13-20-37-36-18-9-11-22-43(36)53(44)49(37)41/h3-30H,1-2H3
InChIKeyBAECPIRWHNNUMB-UHFFFAOYSA-N
MW719.72 g/mol
LogP12.48
Rot. Bonds4

About 32-(2,4-dimethylphenyl)-N,N-diphenyl-23-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-16-amine

32-(2,4-dimethylphenyl)-N,N-diphenyl-23-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-16-amine (PubChem CID 174015105) has the molecular formula C50H34BN3S and a molecular weight of 719.72 g/mol. Its IUPAC name is 32-(2,4-dimethylphenyl)-N,N-diphenyl-23-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-16-amine.

Molecular Properties

Compound Name32-(2,4-dimethylphenyl)-N,N-diphenyl-23-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-16-amine
PubChem CID174015105
Molecular FormulaC50H34BN3S
Molecular Weight719.72 g/mol
Exact Mass719.26
IUPAC Name32-(2,4-dimethylphenyl)-N,N-diphenyl-23-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-16-amine
SMILESCc1ccc(N2B3c4c(cc(N(c5ccccc5)c5ccccc5)cc4-n4c5ccccc5c5cccc3c54)-c3ccc4sc5ccccc5c4c32)c(C)c1
InChIInChI=1S/C50H34BN3S/c1-31-24-26-42(32(2)28-31)54-50-38(25-27-46-47(50)39-19-10-12-23-45(39)55-46)40-29-35(52(33-14-5-3-6-15-33)34-16-7-4-8-17-34)30-44-48(40)51(54)41-21-13-20-37-36-18-9-11-22-43(36)53(44)49(37)41/h3-30H,1-2H3
InChIKeyBAECPIRWHNNUMB-UHFFFAOYSA-N
XLogP12.48
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.72
LogP ≤ 512.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 32-(2,4-dimethylphenyl)-N,N-diphenyl-23-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-16-amine with MolForge

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Related Compounds

32-(2,4-dimethylphenyl)-29,29-dimethyl-N,N-diphenyl-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaen-16-amine
CID 174125345
16-methyl-32-(2-methylphenyl)-29-phenyl-13,29,32-triaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.023,28.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),23,25,27-pentadecaene
CID 174015182
CID 174018371
CID 174018371
N,N-diphenyl-2-aza-14-boraheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9,11,13(26),15,17,19,21(25),22-dodecaen-23-amine;N,N-diphenyl-2-aza-14-boraheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(24),3,5,7,9,11,13(26),15,17,19,21(25),22-dodecaen-24-amine;N,N-diphenyl-2-aza-14-boraheptacyclo[12.10.1.12,9.03,8.015,20.021,25.013,26]hexacosa-1(25),3,5,7,9,11,13(26),15,17,19,21,23-dodecaen-22-amine
CID 161235209
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
17-N,27-N-bis(3,5-diphenylphenyl)-17-N,27-N-bis(2-phenylphenyl)-1,14,30-triaza-2,42-diboratridecacyclo[22.18.1.12,15.13,7.125,29.130,37.08,13.020,43.031,36.014,47.019,46.041,44.042,45]heptatetraconta-3(47),4,6,8,10,12,15,17,19(46),20(43),21,23,25(45),26,28,31,33,35,37,39,41(44)-henicosaene-17,27-diamine
CID 168840494
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
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,2-triphenyl-12-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.05,13.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4,6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaen-18-amine
CID 174114021
19-(2-phenyldibenzothiophen-1-yl)-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20,22,24-dodecaene
CID 171729158
6-(2,4,6-trimethylphenyl)-22-thia-2,12,26-triaza-1-boraundecacyclo[23.12.1.12,9.126,33.03,8.014,38.015,23.016,21.027,32.013,40.037,39]tetraconta-3(8),4,6,9(40),10,12,14(38),15(23),16,18,20,24,27,29,31,33,35,37(39)-octadecaene
CID 176590011
3-[4-(9-dibenzothiophen-1-ylcarbazol-3-yl)phenyl]-N-phenyl-N-(4-phenylphenyl)aniline
CID 118086520

Frequently Asked Questions

What is the IUPAC name of 32-(2,4-dimethylphenyl)-N,N-diphenyl-23-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-16-amine?
The IUPAC name of 32-(2,4-dimethylphenyl)-N,N-diphenyl-23-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-16-amine (CID 174015105) is 32-(2,4-dimethylphenyl)-N,N-diphenyl-23-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-16-amine.
What is the SMILES notation for 32-(2,4-dimethylphenyl)-N,N-diphenyl-23-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-16-amine?
The canonical SMILES for 32-(2,4-dimethylphenyl)-N,N-diphenyl-23-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-16-amine is Cc1ccc(N2B3c4c(cc(N(c5ccccc5)c5ccccc5)cc4-n4c5ccccc5c5cccc3c54)-c3ccc4sc5ccccc5c4c32)c(C)c1.
What is the InChIKey of 32-(2,4-dimethylphenyl)-N,N-diphenyl-23-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-16-amine?
The InChIKey is BAECPIRWHNNUMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H34BN3S/c1-31-24-26-42(32(2)28-31)54-50-38(25-27-46-47(50)39-19-10-12-23-45(39)55-46)40-29-35(52(33-14-5-3-6-15-33)34-16-7-4-8-17-34)30-44-48(40)51(54)41-21-13-20-37-36-18-9-11-22-43(36)53(44)49(37)41/h3-30H,1-2H3.
What are the key properties of 32-(2,4-dimethylphenyl)-N,N-diphenyl-23-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-16-amine?
32-(2,4-dimethylphenyl)-N,N-diphenyl-23-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-16-amine has a molecular weight of 719.72 g/mol, XLogP of 12.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 32-(2,4-dimethylphenyl)-N,N-diphenyl-23-thia-13,32-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.019,31.022,30.024,29.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),19(31),20,22(30),24,26,28-pentadecaen-16-amine is sourced from PubChem (CID 174015105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).