11,12,29-triphenyl-1,11,29-triaza-2,12-diboraoctacyclo[15.10.1.12,6.03,16.04,13.05,10.021,28.022,27]nonacosa-3(16),4(13),5(10),6,8,14,17,19,21(28),22,24,26-dodecaene

C42H27B2N3 — CID 157346589

IUPAC11,12,29-triphenyl-1,11,29-triaza-2,12-diboraoctacyclo[15.10.1.12,6.03,16.04,13.05,10.021,28.022,27]nonacosa-3(16),4(13),5(10),6,8,14,17,19,21(28),22,24,26-dodecaene
SMILESc1ccc(B2c3ccc4c5c3-c3c(cccc3N(c3ccccc3)B5n3c5ccccc5c5cccc-4c53)N2c2ccccc2)cc1
InChIInChI=1S/C42H27B2N3/c1-4-14-28(15-5-1)43-35-27-26-32-34-22-12-21-33-31-20-10-11-23-36(31)47(42(33)34)44-41(32)39(35)40-37(45(43)29-16-6-2-7-17-29)24-13-25-38(40)46(44)30-18-8-3-9-19-30/h1-27H
InChIKeyYMTUIHXCWCFPSF-UHFFFAOYSA-N
MW595.32 g/mol
LogP8.09
Rot. Bonds3

About 11,12,29-triphenyl-1,11,29-triaza-2,12-diboraoctacyclo[15.10.1.12,6.03,16.04,13.05,10.021,28.022,27]nonacosa-3(16),4(13),5(10),6,8,14,17,19,21(28),22,24,26-dodecaene

11,12,29-triphenyl-1,11,29-triaza-2,12-diboraoctacyclo[15.10.1.12,6.03,16.04,13.05,10.021,28.022,27]nonacosa-3(16),4(13),5(10),6,8,14,17,19,21(28),22,24,26-dodecaene (PubChem CID 157346589) has the molecular formula C42H27B2N3 and a molecular weight of 595.32 g/mol. Its IUPAC name is 11,12,29-triphenyl-1,11,29-triaza-2,12-diboraoctacyclo[15.10.1.12,6.03,16.04,13.05,10.021,28.022,27]nonacosa-3(16),4(13),5(10),6,8,14,17,19,21(28),22,24,26-dodecaene.

Molecular Properties

Compound Name11,12,29-triphenyl-1,11,29-triaza-2,12-diboraoctacyclo[15.10.1.12,6.03,16.04,13.05,10.021,28.022,27]nonacosa-3(16),4(13),5(10),6,8,14,17,19,21(28),22,24,26-dodecaene
PubChem CID157346589
Molecular FormulaC42H27B2N3
Molecular Weight595.32 g/mol
Exact Mass595.24
IUPAC Name11,12,29-triphenyl-1,11,29-triaza-2,12-diboraoctacyclo[15.10.1.12,6.03,16.04,13.05,10.021,28.022,27]nonacosa-3(16),4(13),5(10),6,8,14,17,19,21(28),22,24,26-dodecaene
SMILESc1ccc(B2c3ccc4c5c3-c3c(cccc3N(c3ccccc3)B5n3c5ccccc5c5cccc-4c53)N2c2ccccc2)cc1
InChIInChI=1S/C42H27B2N3/c1-4-14-28(15-5-1)43-35-27-26-32-34-22-12-21-33-31-20-10-11-23-36(31)47(42(33)34)44-41(32)39(35)40-37(45(43)29-16-6-2-7-17-29)24-13-25-38(40)46(44)30-18-8-3-9-19-30/h1-27H
InChIKeyYMTUIHXCWCFPSF-UHFFFAOYSA-N
XLogP8.09
TPSA11.41 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.32
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 11,12,29-triphenyl-1,11,29-triaza-2,12-diboraoctacyclo[15.10.1.12,6.03,16.04,13.05,10.021,28.022,27]nonacosa-3(16),4(13),5(10),6,8,14,17,19,21(28),22,24,26-dodecaene with MolForge

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Related Compounds

9-carbazol-9-yl-5,6-diphenylbenzo[c][1,2]benzazaborinine;5-(4-carbazol-9-ylphenyl)-6-phenylbenzo[c][1,2]benzazaborinine;6-(4-carbazol-9-ylphenyl)-5-phenylbenzo[c][1,2]benzazaborinine
CID 157254105
4,46-diphenyl-4,20,31,46-tetraza-15,44-diboratetradecacyclo[40.3.1.03,16.05,14.07,12.015,20.017,45.018,30.019,27.021,26.029,33.031,44.032,37.038,43]hexatetraconta-1,3(16),5,7,9,11,13,17(45),18,21,23,25,27,29,32(37),33,35,38(43),39,41-icosaene
CID 168775924
16-methyl-17-phenyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3,5,7,9,11,13(29),16,18(28),19,21,23(27),24-tridecaene
CID 170689819
5-[3-(3-carbazol-9-ylcarbazol-9-yl)phenyl]-6-phenylbenzo[c][1,2]benzazaborinine
CID 168848251
N-methyl-N-phenyl-19-(19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20(25),21,23-dodecaen-23-yl)-1-aza-19-borapentacyclo[10.7.1.02,7.08,20.013,18]icosa-2,4,6,8(20),9,11,13(18),14,16-nonaen-17-amine
CID 169287446
16,22-di(carbazol-9-yl)-19-phenyl-2,19-diaza-1-boraheptacyclo[12.11.1.12,9.03,8.018,26.020,25.013,27]heptacosa-3,5,7,9(27),10,12,14(26),15,17,20(25),21,23-dodecaene
CID 168775959
5,27-dioxa-22,44-diaza-1,23-diboratridecacyclo[26.16.1.16,10.111,15.133,37.02,26.04,24.016,21.032,45.038,43.022,47.023,48.044,46]octatetraconta-2,4(24),6,8,10(48),11,13,15(47),16,18,20,25,28,30,32(45),33,35,37(46),38,40,42-henicosaene
CID 168775985
30-phenyl-19-(9-phenylcarbazol-2-yl)-2,19,30-triaza-1-boranonacyclo[16.14.1.12,9.03,8.014,33.020,32.023,31.024,29.013,34]tetratriaconta-3,5,7,9(34),10,12,14(33),15,17,20(32),21,23(31),24,26,28-pentadecaene
CID 162775419
17-(2,6-dimethylphenyl)-16-methyl-2,15-diaza-14-boraoctacyclo[12.12.1.12,9.115,18.03,8.023,27.013,29.022,28]nonacosa-1(26),3,5,7,9,11,13(29),16,18(28),19,21,23(27),24-tridecaene
CID 170689997
6-carbazol-9-yl-2,16-diaza-15-boraheptacyclo[14.10.1.02,15.03,8.09,14.017,22.023,27]heptacosa-1(26),3(8),4,6,9,11,13,17,19,21,23(27),24-dodecaene
CID 153430620
11,15,17-triphenyl-11,15,17-triaza-16-boraheptacyclo[14.11.1.02,14.04,12.05,10.018,23.024,28]octacosa-1(27),2(14),3,5,7,9,12,18,20,22,24(28),25-dodecaene
CID 155614034
11,31-diphenyl-3,11,23,31-tetraza-4,24-diboradodecacyclo[21.17.1.13,17.14,12.124,32.02,22.05,10.025,30.037,41.016,44.021,43.036,42]tetratetraconta-1(41),2(22),5,7,9,12,14,16(44),17,19,21(43),25,27,29,32,34,36(42),37,39-nonadecaene
CID 172508030

Frequently Asked Questions

What is the IUPAC name of 11,12,29-triphenyl-1,11,29-triaza-2,12-diboraoctacyclo[15.10.1.12,6.03,16.04,13.05,10.021,28.022,27]nonacosa-3(16),4(13),5(10),6,8,14,17,19,21(28),22,24,26-dodecaene?
The IUPAC name of 11,12,29-triphenyl-1,11,29-triaza-2,12-diboraoctacyclo[15.10.1.12,6.03,16.04,13.05,10.021,28.022,27]nonacosa-3(16),4(13),5(10),6,8,14,17,19,21(28),22,24,26-dodecaene (CID 157346589) is 11,12,29-triphenyl-1,11,29-triaza-2,12-diboraoctacyclo[15.10.1.12,6.03,16.04,13.05,10.021,28.022,27]nonacosa-3(16),4(13),5(10),6,8,14,17,19,21(28),22,24,26-dodecaene.
What is the SMILES notation for 11,12,29-triphenyl-1,11,29-triaza-2,12-diboraoctacyclo[15.10.1.12,6.03,16.04,13.05,10.021,28.022,27]nonacosa-3(16),4(13),5(10),6,8,14,17,19,21(28),22,24,26-dodecaene?
The canonical SMILES for 11,12,29-triphenyl-1,11,29-triaza-2,12-diboraoctacyclo[15.10.1.12,6.03,16.04,13.05,10.021,28.022,27]nonacosa-3(16),4(13),5(10),6,8,14,17,19,21(28),22,24,26-dodecaene is c1ccc(B2c3ccc4c5c3-c3c(cccc3N(c3ccccc3)B5n3c5ccccc5c5cccc-4c53)N2c2ccccc2)cc1.
What is the InChIKey of 11,12,29-triphenyl-1,11,29-triaza-2,12-diboraoctacyclo[15.10.1.12,6.03,16.04,13.05,10.021,28.022,27]nonacosa-3(16),4(13),5(10),6,8,14,17,19,21(28),22,24,26-dodecaene?
The InChIKey is YMTUIHXCWCFPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27B2N3/c1-4-14-28(15-5-1)43-35-27-26-32-34-22-12-21-33-31-20-10-11-23-36(31)47(42(33)34)44-41(32)39(35)40-37(45(43)29-16-6-2-7-17-29)24-13-25-38(40)46(44)30-18-8-3-9-19-30/h1-27H.
What are the key properties of 11,12,29-triphenyl-1,11,29-triaza-2,12-diboraoctacyclo[15.10.1.12,6.03,16.04,13.05,10.021,28.022,27]nonacosa-3(16),4(13),5(10),6,8,14,17,19,21(28),22,24,26-dodecaene?
11,12,29-triphenyl-1,11,29-triaza-2,12-diboraoctacyclo[15.10.1.12,6.03,16.04,13.05,10.021,28.022,27]nonacosa-3(16),4(13),5(10),6,8,14,17,19,21(28),22,24,26-dodecaene has a molecular weight of 595.32 g/mol, XLogP of 8.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 11,12,29-triphenyl-1,11,29-triaza-2,12-diboraoctacyclo[15.10.1.12,6.03,16.04,13.05,10.021,28.022,27]nonacosa-3(16),4(13),5(10),6,8,14,17,19,21(28),22,24,26-dodecaene is sourced from PubChem (CID 157346589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).