8-phenyl-29-thia-8,12,22-triaza-1-boranonacyclo[19.13.1.122,30.02,7.09,35.010,19.013,18.023,28.034,36]hexatriaconta-2,4,6,9,11,13,15,17,19,21(35),23,25,27,30,32,34(36)-hexadecaene

C37H22BN3S — CID 174026209

IUPAC8-phenyl-29-thia-8,12,22-triaza-1-boranonacyclo[19.13.1.122,30.02,7.09,35.010,19.013,18.023,28.034,36]hexatriaconta-2,4,6,9,11,13,15,17,19,21(35),23,25,27,30,32,34(36)-hexadecaene
SMILESc1ccc(N2c3ccccc3B3c4cccc5c4N(c4ccccc4S5)c4cc5c(cnc6ccccc65)c2c43)cc1
InChIInChI=1S/C37H22BN3S/c1-2-11-23(12-3-1)40-30-17-7-5-14-27(30)38-28-15-10-20-34-37(28)41(31-18-8-9-19-33(31)42-34)32-21-25-24-13-4-6-16-29(24)39-22-26(25)36(40)35(32)38/h1-22H
InChIKeyPSTYXHDCVUWQND-UHFFFAOYSA-N
MW551.48 g/mol
LogP7.94
Rot. Bonds1

About 8-phenyl-29-thia-8,12,22-triaza-1-boranonacyclo[19.13.1.122,30.02,7.09,35.010,19.013,18.023,28.034,36]hexatriaconta-2,4,6,9,11,13,15,17,19,21(35),23,25,27,30,32,34(36)-hexadecaene

8-phenyl-29-thia-8,12,22-triaza-1-boranonacyclo[19.13.1.122,30.02,7.09,35.010,19.013,18.023,28.034,36]hexatriaconta-2,4,6,9,11,13,15,17,19,21(35),23,25,27,30,32,34(36)-hexadecaene (PubChem CID 174026209) has the molecular formula C37H22BN3S and a molecular weight of 551.48 g/mol. Its IUPAC name is 8-phenyl-29-thia-8,12,22-triaza-1-boranonacyclo[19.13.1.122,30.02,7.09,35.010,19.013,18.023,28.034,36]hexatriaconta-2,4,6,9,11,13,15,17,19,21(35),23,25,27,30,32,34(36)-hexadecaene.

Molecular Properties

Compound Name8-phenyl-29-thia-8,12,22-triaza-1-boranonacyclo[19.13.1.122,30.02,7.09,35.010,19.013,18.023,28.034,36]hexatriaconta-2,4,6,9,11,13,15,17,19,21(35),23,25,27,30,32,34(36)-hexadecaene
PubChem CID174026209
Molecular FormulaC37H22BN3S
Molecular Weight551.48 g/mol
Exact Mass551.16
IUPAC Name8-phenyl-29-thia-8,12,22-triaza-1-boranonacyclo[19.13.1.122,30.02,7.09,35.010,19.013,18.023,28.034,36]hexatriaconta-2,4,6,9,11,13,15,17,19,21(35),23,25,27,30,32,34(36)-hexadecaene
SMILESc1ccc(N2c3ccccc3B3c4cccc5c4N(c4ccccc4S5)c4cc5c(cnc6ccccc65)c2c43)cc1
InChIInChI=1S/C37H22BN3S/c1-2-11-23(12-3-1)40-30-17-7-5-14-27(30)38-28-15-10-20-34-37(28)41(31-18-8-9-19-33(31)42-34)32-21-25-24-13-4-6-16-29(24)39-22-26(25)36(40)35(32)38/h1-22H
InChIKeyPSTYXHDCVUWQND-UHFFFAOYSA-N
XLogP7.94
TPSA19.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.48
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 8-phenyl-29-thia-8,12,22-triaza-1-boranonacyclo[19.13.1.122,30.02,7.09,35.010,19.013,18.023,28.034,36]hexatriaconta-2,4,6,9,11,13,15,17,19,21(35),23,25,27,30,32,34(36)-hexadecaene with MolForge

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Related Compounds

7-phenyl-25,41-dithia-1,7,21-triaza-14,35-diboratetradecacyclo[34.11.1.12,6.03,35.04,21.05,14.08,13.015,20.019,23.022,34.024,32.026,31.040,48.042,47]nonatetraconta-2,4,6(49),8,10,12,15(20),16,18,22,24(32),26,28,30,33,36(48),37,39,42,44,46-henicosaene
CID 174102374
17-phenyl-7,27-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene
CID 123566571
17-(9,9-dimethylacridin-10-yl)-7,27-dithia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene
CID 140856065
2-(22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaen-25-yl)benzonitrile
CID 174006405
19-phenyl-22-(3-phenylphenyl)-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16(21),17,19,23(27),24-dodecaene
CID 174275780
16,19-diphenyl-26-quinoxalin-5-yl-2-thia-16,26-diaza-9,19-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene
CID 165381480
3,17-diphenyl-3,17,20,27-tetraza-10-boraoctacyclo[20.6.2.12,10.04,9.011,16.019,29.026,30.018,31]hentriaconta-1,4,6,8,11,13,15,18(31),19,21,23,25,27,29-tetradecaene
CID 174025845
17-(4-fluorophenyl)-7,27-dioxa-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15,17,19(33),21,23,25,28,30,32(34)-pentadecaene;16-(4-fluorophenyl)-26-oxa-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2(34),3,5,7,9,11,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene;25-(4-fluorophenyl)-22-phenyl-9-thia-2,22-diaza-15-boraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(26),3,5,7,10,12,14(28),16,18,20,23(27),24-dodecaene;16-(4-fluorophenyl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2(34),3,5,7,9,11,14(32),15,17,20,22,24,27,29,31(33)-pentadecaene
CID 165081748
8,18-diphenyl-8,18-diaza-1-boraheptacyclo[15.11.1.02,7.09,29.010,15.019,28.021,26]nonacosa-2,4,6,9(29),10,12,14,16,19,21,23,25,27-tridecaene
CID 162712122
17,29-di(carbazol-9-yl)-14,32-diphenyl-14,20,26,32-tetraza-1,7,39-triboratridecacyclo[23.19.1.12,6.17,15.126,40.127,31.08,13.021,45.033,38.019,48.020,49.039,47.044,46]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21(45),22,24,27,29,31(47),33,35,37,40(46),41,43-henicosaene
CID 169037922
17-(4-phenothiazin-10-ylphenyl)-7-oxa-27-thia-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
CID 140927455
26-phenyl-16-pyridin-3-yl-2,19-dithia-16,26-diaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(29),3,5,7,10,12,14,17,20,22,24,27-dodecaene
CID 165381800

Frequently Asked Questions

What is the IUPAC name of 8-phenyl-29-thia-8,12,22-triaza-1-boranonacyclo[19.13.1.122,30.02,7.09,35.010,19.013,18.023,28.034,36]hexatriaconta-2,4,6,9,11,13,15,17,19,21(35),23,25,27,30,32,34(36)-hexadecaene?
The IUPAC name of 8-phenyl-29-thia-8,12,22-triaza-1-boranonacyclo[19.13.1.122,30.02,7.09,35.010,19.013,18.023,28.034,36]hexatriaconta-2,4,6,9,11,13,15,17,19,21(35),23,25,27,30,32,34(36)-hexadecaene (CID 174026209) is 8-phenyl-29-thia-8,12,22-triaza-1-boranonacyclo[19.13.1.122,30.02,7.09,35.010,19.013,18.023,28.034,36]hexatriaconta-2,4,6,9,11,13,15,17,19,21(35),23,25,27,30,32,34(36)-hexadecaene.
What is the SMILES notation for 8-phenyl-29-thia-8,12,22-triaza-1-boranonacyclo[19.13.1.122,30.02,7.09,35.010,19.013,18.023,28.034,36]hexatriaconta-2,4,6,9,11,13,15,17,19,21(35),23,25,27,30,32,34(36)-hexadecaene?
The canonical SMILES for 8-phenyl-29-thia-8,12,22-triaza-1-boranonacyclo[19.13.1.122,30.02,7.09,35.010,19.013,18.023,28.034,36]hexatriaconta-2,4,6,9,11,13,15,17,19,21(35),23,25,27,30,32,34(36)-hexadecaene is c1ccc(N2c3ccccc3B3c4cccc5c4N(c4ccccc4S5)c4cc5c(cnc6ccccc65)c2c43)cc1.
What is the InChIKey of 8-phenyl-29-thia-8,12,22-triaza-1-boranonacyclo[19.13.1.122,30.02,7.09,35.010,19.013,18.023,28.034,36]hexatriaconta-2,4,6,9,11,13,15,17,19,21(35),23,25,27,30,32,34(36)-hexadecaene?
The InChIKey is PSTYXHDCVUWQND-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22BN3S/c1-2-11-23(12-3-1)40-30-17-7-5-14-27(30)38-28-15-10-20-34-37(28)41(31-18-8-9-19-33(31)42-34)32-21-25-24-13-4-6-16-29(24)39-22-26(25)36(40)35(32)38/h1-22H.
What are the key properties of 8-phenyl-29-thia-8,12,22-triaza-1-boranonacyclo[19.13.1.122,30.02,7.09,35.010,19.013,18.023,28.034,36]hexatriaconta-2,4,6,9,11,13,15,17,19,21(35),23,25,27,30,32,34(36)-hexadecaene?
8-phenyl-29-thia-8,12,22-triaza-1-boranonacyclo[19.13.1.122,30.02,7.09,35.010,19.013,18.023,28.034,36]hexatriaconta-2,4,6,9,11,13,15,17,19,21(35),23,25,27,30,32,34(36)-hexadecaene has a molecular weight of 551.48 g/mol, XLogP of 7.94, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-29-thia-8,12,22-triaza-1-boranonacyclo[19.13.1.122,30.02,7.09,35.010,19.013,18.023,28.034,36]hexatriaconta-2,4,6,9,11,13,15,17,19,21(35),23,25,27,30,32,34(36)-hexadecaene is sourced from PubChem (CID 174026209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).