8-naphthalen-1-yl-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21)-octaene

C42H32BN3 — CID 168754095

IUPAC8-naphthalen-1-yl-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21)-octaene
SMILESc1ccc(N2c3cccc4c3B(c3ccccc3N4c3cccc4ccccc34)c3c2c2c(n3-c3ccccc3)CCCC2)cc1
InChIInChI=1S/C42H32BN3/c1-3-17-30(18-4-1)44-38-27-14-28-39-40(38)43(42-41(44)33-22-9-11-24-36(33)45(42)31-19-5-2-6-20-31)34-23-10-12-25-37(34)46(39)35-26-13-16-29-15-7-8-21-32(29)35/h1-8,10,12-21,23,25-28H,9,11,22,24H2
InChIKeyZTQMRRWTRLWGLX-UHFFFAOYSA-N
MW589.55 g/mol
LogP8.59
Rot. Bonds3

About 8-naphthalen-1-yl-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21)-octaene

8-naphthalen-1-yl-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21)-octaene (PubChem CID 168754095) has the molecular formula C42H32BN3 and a molecular weight of 589.55 g/mol. Its IUPAC name is 8-naphthalen-1-yl-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21)-octaene.

Molecular Properties

Compound Name8-naphthalen-1-yl-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21)-octaene
PubChem CID168754095
Molecular FormulaC42H32BN3
Molecular Weight589.55 g/mol
Exact Mass589.27
IUPAC Name8-naphthalen-1-yl-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21)-octaene
SMILESc1ccc(N2c3cccc4c3B(c3ccccc3N4c3cccc4ccccc34)c3c2c2c(n3-c3ccccc3)CCCC2)cc1
InChIInChI=1S/C42H32BN3/c1-3-17-30(18-4-1)44-38-27-14-28-39-40(38)43(42-41(44)33-22-9-11-24-36(33)45(42)31-19-5-2-6-20-31)34-23-10-12-25-37(34)46(39)35-26-13-16-29-15-7-8-21-32(29)35/h1-8,10,12-21,23,25-28H,9,11,22,24H2
InChIKeyZTQMRRWTRLWGLX-UHFFFAOYSA-N
XLogP8.59
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.55
LogP ≤ 58.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 8-naphthalen-1-yl-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21)-octaene with MolForge

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Related Compounds

N-(4-tert-butylphenyl)-N-naphthalen-1-yl-8,14,22-triphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-5-amine
CID 168754067
14-tert-butyl-11-(2-methylphenyl)-17-naphthalen-1-yl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12(27),13,15,18(26),19(24)-heptaene
CID 168753956
11-tert-butyl-N-(4-tert-butylphenyl)-N-naphthalen-1-yl-8,14,22-triphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21)-octaen-5-amine
CID 168754052
N,N-bis(4-tert-butylphenyl)-8-(6-methyldibenzofuran-4-yl)-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9,11,13(24),15(23),16(21)-octaen-5-amine
CID 168753947
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
11,17-di(dibenzofuran-4-yl)-14-methyl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12,14,16(27),18(26),19(24)-heptaene
CID 168753869
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
5,10-dinaphthalen-1-ylbenzo[b][1,4]benzazaborinine
CID 58511426
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
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
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
15,21-diphenyl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.07,12.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16,18,20(28),22,24,26-dodecaene
CID 164803556

Frequently Asked Questions

What is the IUPAC name of 8-naphthalen-1-yl-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21)-octaene?
The IUPAC name of 8-naphthalen-1-yl-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21)-octaene (CID 168754095) is 8-naphthalen-1-yl-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21)-octaene.
What is the SMILES notation for 8-naphthalen-1-yl-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21)-octaene?
The canonical SMILES for 8-naphthalen-1-yl-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21)-octaene is c1ccc(N2c3cccc4c3B(c3ccccc3N4c3cccc4ccccc34)c3c2c2c(n3-c3ccccc3)CCCC2)cc1.
What is the InChIKey of 8-naphthalen-1-yl-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21)-octaene?
The InChIKey is ZTQMRRWTRLWGLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H32BN3/c1-3-17-30(18-4-1)44-38-27-14-28-39-40(38)43(42-41(44)33-22-9-11-24-36(33)45(42)31-19-5-2-6-20-31)34-23-10-12-25-37(34)46(39)35-26-13-16-29-15-7-8-21-32(29)35/h1-8,10,12-21,23,25-28H,9,11,22,24H2.
What are the key properties of 8-naphthalen-1-yl-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21)-octaene?
8-naphthalen-1-yl-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21)-octaene has a molecular weight of 589.55 g/mol, XLogP of 8.59, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-naphthalen-1-yl-14,22-diphenyl-8,14,22-triaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2,4,6,9,11,13(24),15(23),16(21)-octaene is sourced from PubChem (CID 168754095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).