9,9-dimethyl-20,21,22-triphenyl-15,20-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.019,23.025,29.014,30]triaconta-1(29),3,5,7,10(30),11,13,16(24),17,19(23),21,25,27-tridecaene

C47H33BN2 — CID 170544142

IUPAC9,9-dimethyl-20,21,22-triphenyl-15,20-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.019,23.025,29.014,30]triaconta-1(29),3,5,7,10(30),11,13,16(24),17,19(23),21,25,27-tridecaene
SMILESCC1(C)c2ccccc2B2c3c(cccc31)-n1c3ccc4c(c(-c5ccccc5)c(-c5ccccc5)n4-c4ccccc4)c3c3cccc2c31
InChIInChI=1S/C47H33BN2/c1-47(2)34-23-12-13-25-36(34)48-37-26-14-22-33-42-38(50(46(33)37)40-27-15-24-35(47)44(40)48)28-29-39-43(42)41(30-16-6-3-7-17-30)45(31-18-8-4-9-19-31)49(39)32-20-10-5-11-21-32/h3-29H,1-2H3
InChIKeyDOOHQVGIYBAWQX-UHFFFAOYSA-N
MW636.61 g/mol
LogP9.53
Rot. Bonds3

About 9,9-dimethyl-20,21,22-triphenyl-15,20-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.019,23.025,29.014,30]triaconta-1(29),3,5,7,10(30),11,13,16(24),17,19(23),21,25,27-tridecaene

9,9-dimethyl-20,21,22-triphenyl-15,20-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.019,23.025,29.014,30]triaconta-1(29),3,5,7,10(30),11,13,16(24),17,19(23),21,25,27-tridecaene (PubChem CID 170544142) has the molecular formula C47H33BN2 and a molecular weight of 636.61 g/mol. Its IUPAC name is 9,9-dimethyl-20,21,22-triphenyl-15,20-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.019,23.025,29.014,30]triaconta-1(29),3,5,7,10(30),11,13,16(24),17,19(23),21,25,27-tridecaene.

Molecular Properties

Compound Name9,9-dimethyl-20,21,22-triphenyl-15,20-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.019,23.025,29.014,30]triaconta-1(29),3,5,7,10(30),11,13,16(24),17,19(23),21,25,27-tridecaene
PubChem CID170544142
Molecular FormulaC47H33BN2
Molecular Weight636.61 g/mol
Exact Mass636.27
IUPAC Name9,9-dimethyl-20,21,22-triphenyl-15,20-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.019,23.025,29.014,30]triaconta-1(29),3,5,7,10(30),11,13,16(24),17,19(23),21,25,27-tridecaene
SMILESCC1(C)c2ccccc2B2c3c(cccc31)-n1c3ccc4c(c(-c5ccccc5)c(-c5ccccc5)n4-c4ccccc4)c3c3cccc2c31
InChIInChI=1S/C47H33BN2/c1-47(2)34-23-12-13-25-36(34)48-37-26-14-22-33-42-38(50(46(33)37)40-27-15-24-35(47)44(40)48)28-29-39-43(42)41(30-16-6-3-7-17-30)45(31-18-8-4-9-19-31)49(39)32-20-10-5-11-21-32/h3-29H,1-2H3
InChIKeyDOOHQVGIYBAWQX-UHFFFAOYSA-N
XLogP9.53
TPSA9.86 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.61
LogP ≤ 59.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 9,9-dimethyl-20,21,22-triphenyl-15,20-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.019,23.025,29.014,30]triaconta-1(29),3,5,7,10(30),11,13,16(24),17,19(23),21,25,27-tridecaene with MolForge

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Related Compounds

31,31-dimethyl-12,13-diphenyl-14,20-diaza-2-boraundecacyclo[18.17.1.12,15.13,11.04,9.021,33.024,32.025,30.034,38.014,40.019,39]tetraconta-1(38),3(40),4,6,8,10,12,15,17,19(39),21(33),22,24(32),25,27,29,34,36-octadecaene
CID 170778521
19,19-dimethyl-28-phenyl-13,28-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),20(32),21(29),22,24,26,30-pentadecaene;19-methyl-19,28-diphenyl-13,28-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14,16,18(33),20(32),21(29),22,24,26,30-pentadecaene
CID 163240058
20,21-diphenyl-2,22-diaza-14-boraoctacyclo[12.12.1.12,9.115,19.03,8.023,27.013,29.022,28]nonacosa-1(27),3,5,7,9,11,13(29),15(28),16,18,20,23,25-tridecaene
CID 155654529
9,9-dimethyl-23-phenyl-1,23-diaza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17,19,21,24,26,28(30)-tridecaene
CID 162424634
11,11-dimethyl-6,7,8,14,15,16-hexakis-phenyl-6,16-diazapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene
CID 71142605
21,21-dimethyl-2-aza-14-boraheptacyclo[12.11.1.12,9.03,8.015,20.022,26.013,27]heptacosa-1(25),3,5,7,9,11,13(27),15(20),16,18,22(26),23-dodecaene-17-carbonitrile
CID 159053377
9,9,23,23,26-pentamethyl-N,N-diphenyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3(8),4,6,11,13,15(29),17,19,21,24(30),25,27-tridecaen-6-amine
CID 164770578
15-methyl-8,16-diphenyl-8,14-diaza-1-borahexacyclo[11.8.1.114,17.02,7.09,22.021,23]tricosa-2,4,6,9,11,13(22),15,17,19,21(23)-decaene
CID 155654607
5-tert-butyl-15,15-dimethyl-23,24-diphenyl-22-oxa-1-aza-8-boraoctacyclo[14.12.2.02,7.08,30.09,14.019,29.020,28.021,25]triaconta-2(7),3,5,9,11,13,16(30),17,19(29),20(28),21(25),23,26-tridecaene
CID 170544117
11,11-dimethyl-7,8,14,15-tetraphenyl-6,16-bis(4-phenylphenyl)-6,16-diazapentacyclo[10.7.0.02,10.05,9.013,17]nonadeca-1(12),2(10),3,5(9),7,13(17),14,18-octaene
CID 71142596
20,20-dimethyl-29-phenyl-7-oxa-14,29-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.021,33.022,30.023,28.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),21(33),22(30),23,25,27,31-pentadecaene
CID 170544129
14,14-dimethyl-4-phenyl-8-(4-phenylphenyl)-8-aza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15,17,19-nonaene
CID 176602146

Frequently Asked Questions

What is the IUPAC name of 9,9-dimethyl-20,21,22-triphenyl-15,20-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.019,23.025,29.014,30]triaconta-1(29),3,5,7,10(30),11,13,16(24),17,19(23),21,25,27-tridecaene?
The IUPAC name of 9,9-dimethyl-20,21,22-triphenyl-15,20-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.019,23.025,29.014,30]triaconta-1(29),3,5,7,10(30),11,13,16(24),17,19(23),21,25,27-tridecaene (CID 170544142) is 9,9-dimethyl-20,21,22-triphenyl-15,20-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.019,23.025,29.014,30]triaconta-1(29),3,5,7,10(30),11,13,16(24),17,19(23),21,25,27-tridecaene.
What is the SMILES notation for 9,9-dimethyl-20,21,22-triphenyl-15,20-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.019,23.025,29.014,30]triaconta-1(29),3,5,7,10(30),11,13,16(24),17,19(23),21,25,27-tridecaene?
The canonical SMILES for 9,9-dimethyl-20,21,22-triphenyl-15,20-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.019,23.025,29.014,30]triaconta-1(29),3,5,7,10(30),11,13,16(24),17,19(23),21,25,27-tridecaene is CC1(C)c2ccccc2B2c3c(cccc31)-n1c3ccc4c(c(-c5ccccc5)c(-c5ccccc5)n4-c4ccccc4)c3c3cccc2c31.
What is the InChIKey of 9,9-dimethyl-20,21,22-triphenyl-15,20-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.019,23.025,29.014,30]triaconta-1(29),3,5,7,10(30),11,13,16(24),17,19(23),21,25,27-tridecaene?
The InChIKey is DOOHQVGIYBAWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33BN2/c1-47(2)34-23-12-13-25-36(34)48-37-26-14-22-33-42-38(50(46(33)37)40-27-15-24-35(47)44(40)48)28-29-39-43(42)41(30-16-6-3-7-17-30)45(31-18-8-4-9-19-31)49(39)32-20-10-5-11-21-32/h3-29H,1-2H3.
What are the key properties of 9,9-dimethyl-20,21,22-triphenyl-15,20-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.019,23.025,29.014,30]triaconta-1(29),3,5,7,10(30),11,13,16(24),17,19(23),21,25,27-tridecaene?
9,9-dimethyl-20,21,22-triphenyl-15,20-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.019,23.025,29.014,30]triaconta-1(29),3,5,7,10(30),11,13,16(24),17,19(23),21,25,27-tridecaene has a molecular weight of 636.61 g/mol, XLogP of 9.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 9,9-dimethyl-20,21,22-triphenyl-15,20-diaza-2-boraoctacyclo[13.13.1.12,10.03,8.016,24.019,23.025,29.014,30]triaconta-1(29),3,5,7,10(30),11,13,16(24),17,19(23),21,25,27-tridecaene is sourced from PubChem (CID 170544142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).