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

C38H23BN4 — CID 174025845

IUPAC3,17-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
SMILESc1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4c3c2c2cnc3cccc5cnc4c2c53)cc1
InChIInChI=1S/C38H23BN4/c1-3-13-25(14-4-1)42-31-20-9-7-17-28(31)39-29-18-8-10-21-32(29)43(26-15-5-2-6-16-26)38-35(39)37(42)27-23-40-30-19-11-12-24-22-41-36(38)34(27)33(24)30/h1-23H
InChIKeyRQRIXDLOGSAPAB-UHFFFAOYSA-N
MW546.44 g/mol
LogP7.46
Rot. Bonds2

About 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

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 (PubChem CID 174025845) has the molecular formula C38H23BN4 and a molecular weight of 546.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,17-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
PubChem CID174025845
Molecular FormulaC38H23BN4
Molecular Weight546.44 g/mol
Exact Mass546.20
IUPAC Name3,17-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
SMILESc1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4c3c2c2cnc3cccc5cnc4c2c53)cc1
InChIInChI=1S/C38H23BN4/c1-3-13-25(14-4-1)42-31-20-9-7-17-28(31)39-29-18-8-10-21-32(29)43(26-15-5-2-6-16-26)38-35(39)37(42)27-23-40-30-19-11-12-24-22-41-36(38)34(27)33(24)30/h1-23H
InChIKeyRQRIXDLOGSAPAB-UHFFFAOYSA-N
XLogP7.46
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.44
LogP ≤ 57.46
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 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 with MolForge

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Related Compounds

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
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
CID 162505107
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
7,13,26,32-tetraphenyl-7,13,26,32-tetraza-1,20-diboradecacyclo[25.11.1.18,12.02,25.05,24.06,21.014,19.031,39.033,38.020,40]tetraconta-2(25),3,5(24),6(21),8,10,12(40),14,16,18,22,27,29,31(39),33,35,37-heptadecaene
CID 123385638
14,40-diphenyl-14,20,34,40-tetraza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8,10,12,15(48),16,18,21,23,25,28,30,32,35,37,39(47),41,43,45-henicosaene
CID 166007012
20-tert-butyl-2,16-diphenyl-2,16,19-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.021,26]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,25,27-tridecaene
CID 174026133
5,11,22,28-tetraphenyl-5,11,22,28-tetraza-1,18-diboranonacyclo[21.11.1.16,10.02,21.04,19.012,17.027,35.029,34.018,36]hexatriaconta-2,4(19),6,8,10(36),12,14,16,20,23,25,27(35),29,31,33-pentadecaene
CID 123463711
trimethyl-[4-(14-phenyl-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-8-yl)phenyl]silane
CID 163412714
2,16,19-triphenyl-26-quinolin-8-yl-16,26-diaza-2,9,19-triboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene
CID 165381788
2,16,19-triphenyl-26-quinoxalin-5-yl-16,19,26-triaza-2,9-diboraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.020,25]nonacosa-1(28),3,5,7,10,12,14,17(29),18(27),20,22,24-dodecaene
CID 165381616
20-butyl-2,16-diphenyl-2,16,19-triaza-9-boraheptacyclo[15.11.1.03,8.09,29.010,15.018,27.021,26]nonacosa-1(29),3,5,7,10,12,14,17,19,21,23,25,27-tridecaene
CID 174025931
12,18,22,28-tetraphenyl-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(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene
CID 123419959

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(N2c3ccccc3B3c4ccccc4N(c4ccccc4)c4c3c2c2cnc3cccc5cnc4c2c53)cc1.
What is the InChIKey of 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?
The InChIKey is RQRIXDLOGSAPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23BN4/c1-3-13-25(14-4-1)42-31-20-9-7-17-28(31)39-29-18-8-10-21-32(29)43(26-15-5-2-6-16-26)38-35(39)37(42)27-23-40-30-19-11-12-24-22-41-36(38)34(27)33(24)30/h1-23H.
What are the key properties of 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?
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 has a molecular weight of 546.44 g/mol, XLogP of 7.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174025845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).