3-methyl-10-phenyl-17-(2-phenylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16,18,20(24),21-undecaene

C41H28BN — CID 169288291

IUPAC3-methyl-10-phenyl-17-(2-phenylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16,18,20(24),21-undecaene
SMILESCN1c2ccccc2B(c2ccccc2)c2cc3ccc4c(-c5ccccc5-c5ccccc5)ccc5ccc(c21)c3c54
InChIInChI=1S/C41H28BN/c1-43-38-19-11-10-18-36(38)42(30-14-6-3-7-15-30)37-26-29-22-24-34-33(23-20-28-21-25-35(41(37)43)40(29)39(28)34)32-17-9-8-16-31(32)27-12-4-2-5-13-27/h2-26H,1H3
InChIKeyHRYCORJRUNQRMK-UHFFFAOYSA-N
MW545.49 g/mol
LogP8.52
Rot. Bonds3

About 3-methyl-10-phenyl-17-(2-phenylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16,18,20(24),21-undecaene

3-methyl-10-phenyl-17-(2-phenylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16,18,20(24),21-undecaene (PubChem CID 169288291) has the molecular formula C41H28BN and a molecular weight of 545.49 g/mol. Its IUPAC name is 3-methyl-10-phenyl-17-(2-phenylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16,18,20(24),21-undecaene.

Molecular Properties

Compound Name3-methyl-10-phenyl-17-(2-phenylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16,18,20(24),21-undecaene
PubChem CID169288291
Molecular FormulaC41H28BN
Molecular Weight545.49 g/mol
Exact Mass545.23
IUPAC Name3-methyl-10-phenyl-17-(2-phenylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16,18,20(24),21-undecaene
SMILESCN1c2ccccc2B(c2ccccc2)c2cc3ccc4c(-c5ccccc5-c5ccccc5)ccc5ccc(c21)c3c54
InChIInChI=1S/C41H28BN/c1-43-38-19-11-10-18-36(38)42(30-14-6-3-7-15-30)37-26-29-22-24-34-33(23-20-28-21-25-35(41(37)43)40(29)39(28)34)32-17-9-8-16-31(32)27-12-4-2-5-13-27/h2-26H,1H3
InChIKeyHRYCORJRUNQRMK-UHFFFAOYSA-N
XLogP8.52
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.49
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-phenyl-16-(2-phenylphenyl)-3-borahexacyclo[13.6.2.02,10.04,9.012,22.019,23]tricosa-1(22),2(10),4,6,8,11,13,15,17,19(23),20-undecaene
CID 169288378
2-phenyl-17-(2-phenylphenyl)-9-oxa-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16,18,20-undecaene
CID 162733898
2-methyl-9-phenyl-17-(2,4,6-trimethylphenyl)-2-aza-9-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16,18,20-undecaene
CID 169288286
12,19-bis(2-phenylphenyl)-3-(4-phenylphenyl)-10-(2,4,6-trimethylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16(24),17,19,21-undecaene
CID 169288238
10-(2,6-diphenylphenyl)-5-methylbenzo[b][1,4]benzazaborinine
CID 165160574
1-naphthalen-1-yl-6-[6-[6-(2-phenylphenyl)pyren-1-yl]pyren-1-yl]pyrene
CID 58908206
9,9-dimethyl-2-phenyl-17,19-bis(2-phenylphenyl)-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene
CID 169288320
9-methyl-2-phenyl-17,19-di(propan-2-yl)-9-aza-2-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene
CID 169288112
17-N,17-N,19-N,19-N,2-pentamethyl-9-phenyl-2-aza-9-borahexacyclo[18.3.1.03,8.010,23.013,22.016,21]tetracosa-1(24),3,5,7,10(23),11,13(22),14,16(21),17,19-undecaene-17,19-diamine
CID 169288030
1-[2-(4-phenyl-3-pyren-1-ylphenyl)phenyl]pyrene
CID 169303152
11,18-bis(2-phenylphenyl)-2-(2,4,6-trimethylphenyl)-2-borahexacyclo[17.3.1.03,8.09,22.012,21.015,20]tricosa-1(23),3,5,7,9(22),10,12(21),13,15(20),16,18-undecaene
CID 169288212
15,23-diphenyl-3,35-diaza-15,23-diboradodecacyclo[19.19.2.13,10.124,28.02,16.04,9.018,41.022,36.029,34.038,42.014,44.035,43]tetratetraconta-1,4,6,8,10,12,14(44),16,18(41),19,21(42),22(36),24(43),25,27,29,31,33,37,39-icosaene
CID 163981255

Frequently Asked Questions

What is the IUPAC name of 3-methyl-10-phenyl-17-(2-phenylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16,18,20(24),21-undecaene?
The IUPAC name of 3-methyl-10-phenyl-17-(2-phenylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16,18,20(24),21-undecaene (CID 169288291) is 3-methyl-10-phenyl-17-(2-phenylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16,18,20(24),21-undecaene.
What is the SMILES notation for 3-methyl-10-phenyl-17-(2-phenylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16,18,20(24),21-undecaene?
The canonical SMILES for 3-methyl-10-phenyl-17-(2-phenylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16,18,20(24),21-undecaene is CN1c2ccccc2B(c2ccccc2)c2cc3ccc4c(-c5ccccc5-c5ccccc5)ccc5ccc(c21)c3c54.
What is the InChIKey of 3-methyl-10-phenyl-17-(2-phenylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16,18,20(24),21-undecaene?
The InChIKey is HRYCORJRUNQRMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H28BN/c1-43-38-19-11-10-18-36(38)42(30-14-6-3-7-15-30)37-26-29-22-24-34-33(23-20-28-21-25-35(41(37)43)40(29)39(28)34)32-17-9-8-16-31(32)27-12-4-2-5-13-27/h2-26H,1H3.
What are the key properties of 3-methyl-10-phenyl-17-(2-phenylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16,18,20(24),21-undecaene?
3-methyl-10-phenyl-17-(2-phenylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16,18,20(24),21-undecaene has a molecular weight of 545.49 g/mol, XLogP of 8.52, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-10-phenyl-17-(2-phenylphenyl)-3-aza-10-borahexacyclo[14.6.2.02,11.04,9.013,23.020,24]tetracosa-1,4,6,8,11,13(23),14,16,18,20(24),21-undecaene is sourced from PubChem (CID 169288291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).