8,8-dimethyl-19,28-diphenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18,20,22,24,26,30-tetradecaene

C43H29BN2 — CID 174113533

IUPAC8,8-dimethyl-19,28-diphenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18,20,22,24,26,30-tetradecaene
SMILESCC1(C)c2cccc3c2-n2c4c1c1ccccc1cc4c1c(-c4ccccc4)cc4c(c12)B3N(c1ccccc1)c1ccccc1-4
InChIInChI=1S/C43H29BN2/c1-43(2)34-21-13-22-35-41(34)45-40-33(24-27-16-9-10-19-29(27)38(40)43)37-31(26-14-5-3-6-15-26)25-32-30-20-11-12-23-36(30)46(28-17-7-4-8-18-28)44(35)39(32)42(37)45/h3-25H,1-2H3
InChIKeyLKXFFMUWXCRQTE-UHFFFAOYSA-N
MW584.53 g/mol
LogP9.48
Rot. Bonds2

About 8,8-dimethyl-19,28-diphenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18,20,22,24,26,30-tetradecaene

8,8-dimethyl-19,28-diphenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18,20,22,24,26,30-tetradecaene (PubChem CID 174113533) has the molecular formula C43H29BN2 and a molecular weight of 584.53 g/mol. Its IUPAC name is 8,8-dimethyl-19,28-diphenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18,20,22,24,26,30-tetradecaene.

Molecular Properties

Compound Name8,8-dimethyl-19,28-diphenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18,20,22,24,26,30-tetradecaene
PubChem CID174113533
Molecular FormulaC43H29BN2
Molecular Weight584.53 g/mol
Exact Mass584.24
IUPAC Name8,8-dimethyl-19,28-diphenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18,20,22,24,26,30-tetradecaene
SMILESCC1(C)c2cccc3c2-n2c4c1c1ccccc1cc4c1c(-c4ccccc4)cc4c(c12)B3N(c1ccccc1)c1ccccc1-4
InChIInChI=1S/C43H29BN2/c1-43(2)34-21-13-22-35-41(34)45-40-33(24-27-16-9-10-19-29(27)38(40)43)37-31(26-14-5-3-6-15-26)25-32-30-20-11-12-23-36(30)46(28-17-7-4-8-18-28)44(35)39(32)42(37)45/h3-25H,1-2H3
InChIKeyLKXFFMUWXCRQTE-UHFFFAOYSA-N
XLogP9.48
TPSA8.17 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.53
LogP ≤ 59.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 8,8-dimethyl-19,28-diphenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18,20,22,24,26,30-tetradecaene with MolForge

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Related Compounds

8,8,19-trimethyl-28-phenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18(31),19,21(30),22,24,26-tetradecaene
CID 174113532
18-(9,9-dimethylfluoren-4-yl)-9-phenyl-1,9-diaza-8-boraoctacyclo[14.13.2.02,7.08,31.010,15.019,30.020,29.021,26]hentriaconta-2,4,6,10,12,14,16,18,20(29),21,23,25,27,30-tetradecaene
CID 174113328
19-dibenzothiophen-3-yl-12,12-dimethyl-27-oxa-1,5-diaza-2-boradecacyclo[20.11.1.15,13.02,7.03,21.04,18.06,11.026,34.028,33.017,35]pentatriaconta-3,6,8,10,13,15,17(35),18,20,22(34),23,25,28,30,32-pentadecaene
CID 174113513
13,13,24,24,27,27-hexamethyl-33-phenyl-20-(4-phenylphenyl)-2,20-diaza-19-boranonacyclo[17.15.1.12,14.03,12.06,11.021,30.023,28.031,35.018,36]hexatriaconta-1(34),3(12),4,6,8,10,14,16,18(36),21,23(28),29,31(35),32-tetradecaene
CID 174123240
25,25-dimethyl-15-phenyl-2-(4-phenylphenyl)-2,18-diaza-1-boraoctacyclo[15.13.1.118,26.03,12.05,10.013,31.019,24.030,32]dotriaconta-3,5,7,9,11,13(31),14,16,19,21,23,26,28,30(32)-tetradecaene
CID 174015515
19-carbazol-9-yl-12,12-dimethyl-1,5-diaza-2-boraundecacyclo[20.14.1.15,13.02,7.03,21.04,18.06,11.026,37.027,36.028,33.017,38]octatriaconta-3,6,8,10,13,15,17(38),18,20,22,24,26(37),27(36),28,30,32,34-heptadecaene
CID 174113512
2,18-diphenyl-5-thia-2,26-diaza-1-boranonacyclo[17.13.2.03,15.04,12.06,11.016,33.020,25.026,34.027,32]tetratriaconta-3(15),4(12),6,8,10,13,16,18,20,22,24,27,29,31,33-pentadecaene
CID 174114540
23,23-dimethyl-18-(4-methylphenyl)-N,N-diphenyl-9-(2-phenylphenyl)-1,18-diaza-19-boranonacyclo[17.13.2.02,7.08,33.011,34.012,17.020,32.022,30.024,29]tetratriaconta-2,4,6,8,10,12(17),13,15,20,22(30),24,26,28,31,33-pentadecaen-15-amine
CID 174115359
7-methyl-8-(3-methylnaphthalen-2-yl)-6-(2-methylphenyl)-5,9-diphenylbenzo[c][1,2]benzazaborinine
CID 174113233
N,N,9-triphenyl-1,9-diaza-8-boraoctacyclo[14.13.2.02,7.08,31.010,15.019,30.020,29.022,27]hentriaconta-2,4,6,10,12,14,16,18,20,22,24,26,28,30-tetradecaen-18-amine
CID 174113307
9,9,17-trimethyl-2,25-diaza-1-boranonacyclo[16.13.2.12,10.03,8.015,32.019,24.025,33.026,31.014,34]tetratriaconta-3,5,7,10,12,14(34),15(32),16,18(33),19,21,23,26,28,30-pentadecaene
CID 174113255
26,26-dimethyl-16-phenyl-19-(4-phenylphenyl)-3-oxa-19,37-diaza-20-boradecacyclo[18.17.1.121,25.02,10.04,9.012,38.013,18.027,36.029,34.037,39]nonatriaconta-1,4,6,8,10,12(38),13(18),14,16,21(39),22,24,27,29,31,33,35-heptadecaene
CID 174016479

Frequently Asked Questions

What is the IUPAC name of 8,8-dimethyl-19,28-diphenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18,20,22,24,26,30-tetradecaene?
The IUPAC name of 8,8-dimethyl-19,28-diphenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18,20,22,24,26,30-tetradecaene (CID 174113533) is 8,8-dimethyl-19,28-diphenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18,20,22,24,26,30-tetradecaene.
What is the SMILES notation for 8,8-dimethyl-19,28-diphenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18,20,22,24,26,30-tetradecaene?
The canonical SMILES for 8,8-dimethyl-19,28-diphenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18,20,22,24,26,30-tetradecaene is CC1(C)c2cccc3c2-n2c4c1c1ccccc1cc4c1c(-c4ccccc4)cc4c(c12)B3N(c1ccccc1)c1ccccc1-4.
What is the InChIKey of 8,8-dimethyl-19,28-diphenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18,20,22,24,26,30-tetradecaene?
The InChIKey is LKXFFMUWXCRQTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H29BN2/c1-43(2)34-21-13-22-35-41(34)45-40-33(24-27-16-9-10-19-29(27)38(40)43)37-31(26-14-5-3-6-15-26)25-32-30-20-11-12-23-36(30)46(28-17-7-4-8-18-28)44(35)39(32)42(37)45/h3-25H,1-2H3.
What are the key properties of 8,8-dimethyl-19,28-diphenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18,20,22,24,26,30-tetradecaene?
8,8-dimethyl-19,28-diphenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18,20,22,24,26,30-tetradecaene has a molecular weight of 584.53 g/mol, XLogP of 9.48, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 8,8-dimethyl-19,28-diphenyl-1,28-diaza-29-boranonacyclo[15.14.1.02,7.03,29.09,32.010,15.018,31.021,30.022,27]dotriaconta-2,4,6,9(32),10,12,14,16,18,20,22,24,26,30-tetradecaene is sourced from PubChem (CID 174113533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).