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

C44H28BN3 — CID 140849186

IUPAC16,22,30-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
SMILESc1ccc(N2c3cccc4c3B3c5c2cccc5N(c2ccccc2)c2c3c(cc3c2ccc2ccccc23)N4c2ccccc2)cc1
InChIInChI=1S/C44H28BN3/c1-4-15-30(16-5-1)46-36-22-12-24-38-41(36)45-42-37(46)23-13-25-39(42)48(32-19-8-3-9-20-32)44-34-27-26-29-14-10-11-21-33(29)35(34)28-40(43(44)45)47(38)31-17-6-2-7-18-31/h1-28H
InChIKeyYACOBKBRAKYPHE-UHFFFAOYSA-N
MW609.54 g/mol
LogP9.86
Rot. Bonds3

About 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

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 (PubChem CID 140849186) has the molecular formula C44H28BN3 and a molecular weight of 609.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name16,22,30-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
PubChem CID140849186
Molecular FormulaC44H28BN3
Molecular Weight609.54 g/mol
Exact Mass609.24
IUPAC Name16,22,30-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
SMILESc1ccc(N2c3cccc4c3B3c5c2cccc5N(c2ccccc2)c2c3c(cc3c2ccc2ccccc23)N4c2ccccc2)cc1
InChIInChI=1S/C44H28BN3/c1-4-15-30(16-5-1)46-36-22-12-24-38-41(36)45-42-37(46)23-13-25-39(42)48(32-19-8-3-9-20-32)44-34-27-26-29-14-10-11-21-33(29)35(34)28-40(43(44)45)47(38)31-17-6-2-7-18-31/h1-28H
InChIKeyYACOBKBRAKYPHE-UHFFFAOYSA-N
XLogP9.86
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.54
LogP ≤ 59.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
17,27,32,54,56,58-hexakis-phenyl-17,27,32,54,56,58-hexaza-6,43-diborahexadecacyclo[29.23.1.14,8.16,18.141,45.02,29.05,28.07,16.010,15.019,24.033,42.035,40.043,55.044,53.046,51.026,57]octapentaconta-1(55),2,4,7(16),8,10,12,14,18(57),19,21,23,25,28,30,33,35,37,39,41,44,46,48,50,52-pentacosaene;17,17,41,41-tetramethyl-20,26,31,52,54,56-hexakis-phenyl-20,26,31,52,54,56-hexaza-6,45-diborahexadecacyclo[28.22.1.14,8.16,21.143,47.02,28.05,27.07,19.010,18.011,16.032,44.034,42.035,40.045,53.046,51.025,55]hexapentaconta-1(53),2,4,7,9,11,13,15,18,21,23,25(55),27,29,32(44),33,35,37,39,42,46(51),47,49-tricosaene
CID 158491524
12,18-diphenyl-15-(4-phenylphenyl)-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.022,27]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 170670094
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
12-naphthalen-1-yl-18-phenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 174013462
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
15,21-diphenyl-3-oxa-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.05,10.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene
CID 164803572
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
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
18-phenyl-8-(4-phenylphenyl)-8,18,26-triaza-1-boraoctacyclo[15.10.1.02,7.03,26.09,28.010,15.019,27.020,25]octacosa-2,4,6,9(28),10,12,14,16,19(27),20,22,24-dodecaene
CID 169286821
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc(N2c3cccc4c3B3c5c2cccc5N(c2ccccc2)c2c3c(cc3c2ccc2ccccc23)N4c2ccccc2)cc1.
What is the InChIKey of 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?
The InChIKey is YACOBKBRAKYPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H28BN3/c1-4-15-30(16-5-1)46-36-22-12-24-38-41(36)45-42-37(46)23-13-25-39(42)48(32-19-8-3-9-20-32)44-34-27-26-29-14-10-11-21-33(29)35(34)28-40(43(44)45)47(38)31-17-6-2-7-18-31/h1-28H.
What are the key properties of 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?
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 has a molecular weight of 609.54 g/mol, XLogP of 9.86, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 140849186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).