(26S)-14-(2,4,6-trimethylphenyl)-27,28-diazonia-14-boraoctacyclo[13.11.1.12,9.02,26.03,8.019,27.020,25.013,28]octacosa-3,5,7,9,11,13(28),15(27),16,18,20,22,24-dodecaene

C34H27BN2+2 — CID 176936630

IUPAC(26S)-14-(2,4,6-trimethylphenyl)-27,28-diazonia-14-boraoctacyclo[13.11.1.12,9.02,26.03,8.019,27.020,25.013,28]octacosa-3,5,7,9,11,13(28),15(27),16,18,20,22,24-dodecaene
SMILESCc1cc(C)c(B2c3cccc4[n+]3C3[C@H](c5ccccc5-4)C34c3ccccc3-c3cccc2[n+]34)c(C)c1
InChIInChI=1S/C34H27BN2/c1-20-18-21(2)32(22(3)19-20)35-29-16-8-14-27-23-10-4-5-11-24(23)31-33(36(27)29)34(31)26-13-7-6-12-25(26)28-15-9-17-30(35)37(28)34/h4-19,31,33H,1-3H3/q+2/t31-,33?,34?/m0/s1
InChIKeyHZLDMXFZDLXIIX-IFCXPLTASA-N
MW474.42 g/mol
LogP3.76
Rot. Bonds1

About (26S)-14-(2,4,6-trimethylphenyl)-27,28-diazonia-14-boraoctacyclo[13.11.1.12,9.02,26.03,8.019,27.020,25.013,28]octacosa-3,5,7,9,11,13(28),15(27),16,18,20,22,24-dodecaene

(26S)-14-(2,4,6-trimethylphenyl)-27,28-diazonia-14-boraoctacyclo[13.11.1.12,9.02,26.03,8.019,27.020,25.013,28]octacosa-3,5,7,9,11,13(28),15(27),16,18,20,22,24-dodecaene (PubChem CID 176936630) has the molecular formula C34H27BN2+2 and a molecular weight of 474.42 g/mol. Its IUPAC name is (26S)-14-(2,4,6-trimethylphenyl)-27,28-diazonia-14-boraoctacyclo[13.11.1.12,9.02,26.03,8.019,27.020,25.013,28]octacosa-3,5,7,9,11,13(28),15(27),16,18,20,22,24-dodecaene.

Molecular Properties

Compound Name(26S)-14-(2,4,6-trimethylphenyl)-27,28-diazonia-14-boraoctacyclo[13.11.1.12,9.02,26.03,8.019,27.020,25.013,28]octacosa-3,5,7,9,11,13(28),15(27),16,18,20,22,24-dodecaene
PubChem CID176936630
Molecular FormulaC34H27BN2+2
Molecular Weight474.42 g/mol
Exact Mass474.23
IUPAC Name(26S)-14-(2,4,6-trimethylphenyl)-27,28-diazonia-14-boraoctacyclo[13.11.1.12,9.02,26.03,8.019,27.020,25.013,28]octacosa-3,5,7,9,11,13(28),15(27),16,18,20,22,24-dodecaene
SMILESCc1cc(C)c(B2c3cccc4[n+]3C3[C@H](c5ccccc5-4)C34c3ccccc3-c3cccc2[n+]34)c(C)c1
InChIInChI=1S/C34H27BN2/c1-20-18-21(2)32(22(3)19-20)35-29-16-8-14-27-23-10-4-5-11-24(23)31-33(36(27)29)34(31)26-13-7-6-12-25(26)28-15-9-17-30(35)37(28)34/h4-19,31,33H,1-3H3/q+2/t31-,33?,34?/m0/s1
InChIKeyHZLDMXFZDLXIIX-IFCXPLTASA-N
XLogP3.76
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.42
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (26S)-14-(2,4,6-trimethylphenyl)-27,28-diazonia-14-boraoctacyclo[13.11.1.12,9.02,26.03,8.019,27.020,25.013,28]octacosa-3,5,7,9,11,13(28),15(27),16,18,20,22,24-dodecaene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

14-(2,4,6-trimethylphenyl)-27,28-diazonia-14-boraheptacyclo[13.11.1.12,9.03,8.019,27.020,25.013,28]octacosa-3,5,7,9,11,13(28),15(27),16,18,20,22,24-dodecaene
CID 172603767
14-(2,4,6-trimethylphenyl)-27,28-diazonia-14-boraheptacyclo[13.11.1.11,9.03,8.019,27.020,25.013,28]octacosa-3,5,7,9,11,13(28),15(27),16,18,20,22,24-dodecaene
CID 170722185
4-methyl-6-(4-methyl-6H-pyrido[2,1-a]isoindol-5-ium-6-yl)-6H-pyrido[2,1-a]isoindol-5-ium
CID 91801370
1',3'-dimethyl-9,9'-spirobi[fluorene]
CID 169054935
3'-phenylspiro[1-azoniatetracyclo[9.4.0.02,4.05,10]pentadeca-1(15),5,7,9,11,13-hexaene-3,6'-pyrido[2,1-a]isoindol-5-ium]
CID 148744431
(2R,4S)-15-methyl-3-methylidene-1-azoniapentacyclo[9.8.0.02,4.05,10.014,19]nonadeca-1(11),5,7,9,12,14,16,18-octaene
CID 174293968
4,4'-dimethyl-6-[[7-methyl-1-(2,3,5-trimethylphenyl)isoquinolin-2-ium-2-yl]methyl]spiro[6H-benzo[a]quinolizin-5-ium-7,6'-pyrido[2,1-a]isoindol-5-ium]
CID 91563604
4,6,7-trimethyl-6,7-dihydrobenzo[a]quinolizin-5-ium
CID 143953901
11-(2,4,6-trimethylphenyl)-11-borapentacyclo[10.7.1.12,6.016,20.010,21]henicosa-1(19),2,4,6,8,10(21),12(20),13,15,17-decaene
CID 134849575
22,22-dimethyl-8,14-bis(2,4,6-trimethylphenyl)-1-aza-8,14-diborahexacyclo[11.7.1.13,19.02,7.09,21.015,20]docosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 164788135
12,12,32,32-tetraphenyl-16,36-bis(2,4,6-trimethylphenyl)-2,22-diaza-16,36-diboraundecacyclo[20.18.1.12,17.03,15.05,13.06,11.023,35.025,33.026,31.037,41.021,42]dotetraconta-1(40),3,5(13),6,8,10,14,17(42),18,20,23,25(33),26,28,30,34,37(41),38-octadecaene
CID 153425044
9,9-dimethyl-2-(2,4,6-trimethylphenyl)fluorene
CID 176635457

Frequently Asked Questions

What is the IUPAC name of (26S)-14-(2,4,6-trimethylphenyl)-27,28-diazonia-14-boraoctacyclo[13.11.1.12,9.02,26.03,8.019,27.020,25.013,28]octacosa-3,5,7,9,11,13(28),15(27),16,18,20,22,24-dodecaene?
The IUPAC name of (26S)-14-(2,4,6-trimethylphenyl)-27,28-diazonia-14-boraoctacyclo[13.11.1.12,9.02,26.03,8.019,27.020,25.013,28]octacosa-3,5,7,9,11,13(28),15(27),16,18,20,22,24-dodecaene (CID 176936630) is (26S)-14-(2,4,6-trimethylphenyl)-27,28-diazonia-14-boraoctacyclo[13.11.1.12,9.02,26.03,8.019,27.020,25.013,28]octacosa-3,5,7,9,11,13(28),15(27),16,18,20,22,24-dodecaene.
What is the SMILES notation for (26S)-14-(2,4,6-trimethylphenyl)-27,28-diazonia-14-boraoctacyclo[13.11.1.12,9.02,26.03,8.019,27.020,25.013,28]octacosa-3,5,7,9,11,13(28),15(27),16,18,20,22,24-dodecaene?
The canonical SMILES for (26S)-14-(2,4,6-trimethylphenyl)-27,28-diazonia-14-boraoctacyclo[13.11.1.12,9.02,26.03,8.019,27.020,25.013,28]octacosa-3,5,7,9,11,13(28),15(27),16,18,20,22,24-dodecaene is Cc1cc(C)c(B2c3cccc4[n+]3C3[C@H](c5ccccc5-4)C34c3ccccc3-c3cccc2[n+]34)c(C)c1.
What is the InChIKey of (26S)-14-(2,4,6-trimethylphenyl)-27,28-diazonia-14-boraoctacyclo[13.11.1.12,9.02,26.03,8.019,27.020,25.013,28]octacosa-3,5,7,9,11,13(28),15(27),16,18,20,22,24-dodecaene?
The InChIKey is HZLDMXFZDLXIIX-IFCXPLTASA-N. The full InChI is InChI=1S/C34H27BN2/c1-20-18-21(2)32(22(3)19-20)35-29-16-8-14-27-23-10-4-5-11-24(23)31-33(36(27)29)34(31)26-13-7-6-12-25(26)28-15-9-17-30(35)37(28)34/h4-19,31,33H,1-3H3/q+2/t31-,33?,34?/m0/s1.
What are the key properties of (26S)-14-(2,4,6-trimethylphenyl)-27,28-diazonia-14-boraoctacyclo[13.11.1.12,9.02,26.03,8.019,27.020,25.013,28]octacosa-3,5,7,9,11,13(28),15(27),16,18,20,22,24-dodecaene?
(26S)-14-(2,4,6-trimethylphenyl)-27,28-diazonia-14-boraoctacyclo[13.11.1.12,9.02,26.03,8.019,27.020,25.013,28]octacosa-3,5,7,9,11,13(28),15(27),16,18,20,22,24-dodecaene has a molecular weight of 474.42 g/mol, XLogP of 3.76, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (26S)-14-(2,4,6-trimethylphenyl)-27,28-diazonia-14-boraoctacyclo[13.11.1.12,9.02,26.03,8.019,27.020,25.013,28]octacosa-3,5,7,9,11,13(28),15(27),16,18,20,22,24-dodecaene is sourced from PubChem (CID 176936630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).