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

C34H29BN2+2 — CID 172603767

IUPAC14-(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
SMILESCc1cc(C)c(B2c3cccc4[n+]3C(Cc3ccccc3-4)C3c4ccccc4-c4cccc2[n+]43)c(C)c1
InChIInChI=1S/C34H29BN2/c1-21-18-22(2)33(23(3)19-21)35-31-16-8-14-28-25-11-5-4-10-24(25)20-30(36(28)31)34-27-13-7-6-12-26(27)29-15-9-17-32(35)37(29)34/h4-19,30,34H,20H2,1-3H3/q+2
InChIKeyCOYZHZHSJASSSS-UHFFFAOYSA-N
MW476.43 g/mol
LogP4.05
Rot. Bonds1

About 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

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 (PubChem CID 172603767) has the molecular formula C34H29BN2+2 and a molecular weight of 476.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name14-(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
PubChem CID172603767
Molecular FormulaC34H29BN2+2
Molecular Weight476.43 g/mol
Exact Mass476.24
IUPAC Name14-(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
SMILESCc1cc(C)c(B2c3cccc4[n+]3C(Cc3ccccc3-4)C3c4ccccc4-c4cccc2[n+]43)c(C)c1
InChIInChI=1S/C34H29BN2/c1-21-18-22(2)33(23(3)19-21)35-31-16-8-14-28-25-11-5-4-10-24(25)20-30(36(28)31)34-27-13-7-6-12-26(27)29-15-9-17-32(35)37(29)34/h4-19,30,34H,20H2,1-3H3/q+2
InChIKeyCOYZHZHSJASSSS-UHFFFAOYSA-N
XLogP4.05
TPSA7.76 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 54.05
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 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 with MolForge

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Related Compounds

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
(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
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
(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
12-(2,4,6-trimethylphenyl)-12-borapentacyclo[11.7.1.02,11.03,8.017,21]henicosa-1(20),2(11),3,5,7,13(21),14,16,18-nonaene
CID 134961633
5-[2,6-bis(3,5-dimethylphenyl)phenyl]-6-(3,5-dimethylphenyl)-2,4-dimethylbenzo[b][1]benzoborole
CID 101218148
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
4,10-dimethyl-9,10-dihydrophenanthrene
CID 144612931
6-[2-[1-(6,7-dihydrobenzo[a]quinolizin-5-ium-6-yl)pyridin-1-ium-2-yl]phenyl]-2-methyl-3-phenyl-6,7-dihydrobenzo[a]quinolizin-5-ium
CID 174333547
5-cyclohexyl-1-methyl-2-(2,3,5-trimethylphenyl)quinolin-1-ium
CID 123592244
3-(2,4,6-trimethylphenyl)-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole
CID 71398410

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C)c(B2c3cccc4[n+]3C(Cc3ccccc3-4)C3c4ccccc4-c4cccc2[n+]43)c(C)c1.
What is the InChIKey of 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?
The InChIKey is COYZHZHSJASSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29BN2/c1-21-18-22(2)33(23(3)19-21)35-31-16-8-14-28-25-11-5-4-10-24(25)20-30(36(28)31)34-27-13-7-6-12-26(27)29-15-9-17-32(35)37(29)34/h4-19,30,34H,20H2,1-3H3/q+2.
What are the key properties of 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?
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 has a molecular weight of 476.43 g/mol, XLogP of 4.05, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 172603767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).