11,17-diphenyl-2,11,17,26-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-3,5,7,9,12(27),13,15,18,20,22,24-undecaene

C34H23BN4 — CID 156627437

IUPAC11,17-diphenyl-2,11,17,26-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-3,5,7,9,12(27),13,15,18,20,22,24-undecaene
SMILESc1ccc(N2c3cccc4c3B(n3c2cc2ccccc23)n2c(cc3ccccc32)N4c2ccccc2)cc1
InChIInChI=1S/C34H23BN4/c1-3-14-26(15-4-1)36-30-20-11-21-31-34(30)35(38-28-18-9-7-12-24(28)22-32(36)38)39-29-19-10-8-13-25(29)23-33(39)37(31)27-16-5-2-6-17-27/h1-23H
InChIKeyQASIZYVDJZAEGZ-UHFFFAOYSA-N
MW498.40 g/mol
LogP7.95
Rot. Bonds2

About 11,17-diphenyl-2,11,17,26-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-3,5,7,9,12(27),13,15,18,20,22,24-undecaene

11,17-diphenyl-2,11,17,26-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-3,5,7,9,12(27),13,15,18,20,22,24-undecaene (PubChem CID 156627437) has the molecular formula C34H23BN4 and a molecular weight of 498.40 g/mol. Its IUPAC name is 11,17-diphenyl-2,11,17,26-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-3,5,7,9,12(27),13,15,18,20,22,24-undecaene.

Molecular Properties

Compound Name11,17-diphenyl-2,11,17,26-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-3,5,7,9,12(27),13,15,18,20,22,24-undecaene
PubChem CID156627437
Molecular FormulaC34H23BN4
Molecular Weight498.40 g/mol
Exact Mass498.20
IUPAC Name11,17-diphenyl-2,11,17,26-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-3,5,7,9,12(27),13,15,18,20,22,24-undecaene
SMILESc1ccc(N2c3cccc4c3B(n3c2cc2ccccc23)n2c(cc3ccccc32)N4c2ccccc2)cc1
InChIInChI=1S/C34H23BN4/c1-3-14-26(15-4-1)36-30-20-11-21-31-34(30)35(38-28-18-9-7-12-24(28)22-32(36)38)39-29-19-10-8-13-25(29)23-33(39)37(31)27-16-5-2-6-17-27/h1-23H
InChIKeyQASIZYVDJZAEGZ-UHFFFAOYSA-N
XLogP7.95
TPSA16.34 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.40
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 11,17-diphenyl-2,11,17,26-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-3,5,7,9,12(27),13,15,18,20,22,24-undecaene with MolForge

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Related Compounds

12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4,6,8,10,13(29),14,16,19,21,23,25,27-tridecaene
CID 123677086
8,14-dinaphthalen-1-yl-22-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 140849004
11-(3-phenylphenyl)-2,11-diazahexacyclo[16.8.0.02,10.03,8.012,17.020,25]hexacosa-1(26),3,5,7,9,12,14,16,18,20,22,24-dodecaene
CID 146390270
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
5,8,11,14,22-pentakis-phenyl-8,14,22-triaza-1-borahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 140849110
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
18,24-diphenyl-18,24-diaza-1,4-diboraundecacyclo[17.15.1.13,11.02,17.04,33.05,10.06,31.023,35.025,34.027,32.015,36]hexatriaconta-2(17),3(36),5,7,9,11,13,15,19,21,23(35),25(34),26,28,30,32-hexadecaene
CID 156790835
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
12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13(29),14,16,19,21,23,25,27-tridecaene
CID 123866424
16,22,30-triphenyl-16,22,30-triaza-1-boraoctacyclo[15.11.1.13,27.02,15.04,13.07,12.021,29.023,28]triaconta-2(15),3,5,7,9,11,13,17,19,21(29),23(28),24,26-tridecaene
CID 140849186
17,36-diphenyl-49-oxa-17,23,30,36-tetraza-1,6-diboratridecacyclo[29.15.1.12,5.16,18.03,30.04,23.07,16.09,14.024,29.035,47.037,46.039,44.022,48]nonatetraconta-2,4,7,9,11,13,15,18(48),19,21,24,26,28,31,33,35(47),37,39,41,43,45-henicosaene
CID 169298412
1,10,24-triaza-17-boraoctacyclo[15.15.0.02,10.04,9.011,16.018,23.024,32.025,30]dotriaconta-2,4,6,8,11,13,15,18,20,22,25,27,29,31-tetradecaene
CID 90070066

Frequently Asked Questions

What is the IUPAC name of 11,17-diphenyl-2,11,17,26-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-3,5,7,9,12(27),13,15,18,20,22,24-undecaene?
The IUPAC name of 11,17-diphenyl-2,11,17,26-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-3,5,7,9,12(27),13,15,18,20,22,24-undecaene (CID 156627437) is 11,17-diphenyl-2,11,17,26-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-3,5,7,9,12(27),13,15,18,20,22,24-undecaene.
What is the SMILES notation for 11,17-diphenyl-2,11,17,26-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-3,5,7,9,12(27),13,15,18,20,22,24-undecaene?
The canonical SMILES for 11,17-diphenyl-2,11,17,26-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-3,5,7,9,12(27),13,15,18,20,22,24-undecaene is c1ccc(N2c3cccc4c3B(n3c2cc2ccccc23)n2c(cc3ccccc32)N4c2ccccc2)cc1.
What is the InChIKey of 11,17-diphenyl-2,11,17,26-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-3,5,7,9,12(27),13,15,18,20,22,24-undecaene?
The InChIKey is QASIZYVDJZAEGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H23BN4/c1-3-14-26(15-4-1)36-30-20-11-21-31-34(30)35(38-28-18-9-7-12-24(28)22-32(36)38)39-29-19-10-8-13-25(29)23-33(39)37(31)27-16-5-2-6-17-27/h1-23H.
What are the key properties of 11,17-diphenyl-2,11,17,26-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-3,5,7,9,12(27),13,15,18,20,22,24-undecaene?
11,17-diphenyl-2,11,17,26-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-3,5,7,9,12(27),13,15,18,20,22,24-undecaene has a molecular weight of 498.40 g/mol, XLogP of 7.95, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 11,17-diphenyl-2,11,17,26-tetraza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-3,5,7,9,12(27),13,15,18,20,22,24-undecaene is sourced from PubChem (CID 156627437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).