16,16-dimethyl-22,30-diphenyl-22-aza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene

C44H32BN — CID 170778673

IUPAC16,16-dimethyl-22,30-diphenyl-22-aza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene
SMILESCC1(C)c2cc3c(ccc4ccccc43)cc2B2C3=C(c4ccccc4C3c3ccccc3)N(c3ccccc3)c3cccc1c32
InChIInChI=1S/C44H32BN/c1-44(2)36-22-13-23-39-41(36)45(38-26-30-25-24-28-14-9-10-19-32(28)35(30)27-37(38)44)42-40(29-15-5-3-6-16-29)33-20-11-12-21-34(33)43(42)46(39)31-17-7-4-8-18-31/h3-27,40H,1-2H3
InChIKeyUVWHHYJKEFYZPG-UHFFFAOYSA-N
MW585.56 g/mol
LogP9.49
Rot. Bonds2

About 16,16-dimethyl-22,30-diphenyl-22-aza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene

16,16-dimethyl-22,30-diphenyl-22-aza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene (PubChem CID 170778673) has the molecular formula C44H32BN and a molecular weight of 585.56 g/mol. Its IUPAC name is 16,16-dimethyl-22,30-diphenyl-22-aza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene.

Molecular Properties

Compound Name16,16-dimethyl-22,30-diphenyl-22-aza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene
PubChem CID170778673
Molecular FormulaC44H32BN
Molecular Weight585.56 g/mol
Exact Mass585.26
IUPAC Name16,16-dimethyl-22,30-diphenyl-22-aza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene
SMILESCC1(C)c2cc3c(ccc4ccccc43)cc2B2C3=C(c4ccccc4C3c3ccccc3)N(c3ccccc3)c3cccc1c32
InChIInChI=1S/C44H32BN/c1-44(2)36-22-13-23-39-41(36)45(38-26-30-25-24-28-14-9-10-19-32(28)35(30)27-37(38)44)42-40(29-15-5-3-6-16-29)33-20-11-12-21-34(33)43(42)46(39)31-17-7-4-8-18-31/h3-27,40H,1-2H3
InChIKeyUVWHHYJKEFYZPG-UHFFFAOYSA-N
XLogP9.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.56
LogP ≤ 59.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 16,16-dimethyl-22,30-diphenyl-22-aza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene with MolForge

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Related Compounds

15-(9,9-dimethylfluoren-3-yl)-12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.05,10.013,29.019,28.020,25]nonacosa-2(11),3,5,7,9,13,15,17(29),19(28),20,22,24,26-tridecaene
CID 170670011
30,30-dimethyl-11,16,22-triphenyl-11,16,22-triaza-1,4-diboranonacyclo[15.11.1.16,26.02,15.03,12.04,27.05,10.021,29.023,28]triaconta-2(15),3(12),5,7,9,13,17,19,21(29),23(28),24,26-dodecaene
CID 166568286
19-(9,9-dimethylfluoren-2-yl)-16,22-bis(4-phenylphenyl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
CID 170670229
10,10-dimethylpentacyclo[11.8.0.03,11.04,9.014,19]henicosa-1,3(11),4,6,8,12,14,16,18,20-decaene;ethane
CID 90782904
17,27,32,54,56,58-hexakis-phenyl-17,27,32,54,56,58-hexaza-6,43-diborahexadecacyclo[29.23.1.14,8.16,18.141,45.02,29.05,28.07,16.010,15.019,24.033,42.035,40.043,55.044,53.046,51.026,57]octapentaconta-1(55),2,4,7(16),8,10,12,14,18(57),19,21,23,25,28,30,33,35,37,39,41,44,46,48,50,52-pentacosaene;17,17,41,41-tetramethyl-20,26,31,52,54,56-hexakis-phenyl-20,26,31,52,54,56-hexaza-6,45-diborahexadecacyclo[28.22.1.14,8.16,21.143,47.02,28.05,27.07,19.010,18.011,16.032,44.034,42.035,40.045,53.046,51.025,55]hexapentaconta-1(53),2,4,7,9,11,13,15,18,21,23,25(55),27,29,32(44),33,35,37,39,42,46(51),47,49-tricosaene
CID 158491524
9,9-dimethyl-10-phenanthren-3-ylacridine
CID 155173536
5,5,12,12,26,26,33,33-octamethyl-16,22-diphenyl-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.06,11.017,37.023,36.025,34.027,32]heptatriaconta-2,4(13),6,8,10,14,17(37),18,20,23,25(34),27,29,31,35-pentadecaene
CID 163585402
12,18-diphenyl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.03,8.013,29.019,28.021,26]nonacosa-2(11),3,5,7,9,13(29),14,16,19,21,23,25,27-tridecaene
CID 123866424
8,14-bis(9,9-dimethylfluoren-2-yl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9(21),10,12,15,17,19-nonaene
CID 153317294
3,3-dimethyl-11-phenyl-11,17-diaza-1-boraoctacyclo[14.12.1.117,24.02,10.04,9.012,29.018,23.028,30]triaconta-2(10),4,6,8,12(29),13,15,24,26,28(30)-decaene
CID 168728806
16,22-diphenyl-19-(9,9'-spirobi[fluorene]-3-yl)-16,22-diaza-1-boranonacyclo[19.15.1.02,15.04,13.05,10.017,37.023,36.025,34.028,33]heptatriaconta-2,4(13),5,7,9,11,14,17,19,21(37),23,25(34),26,28,30,32,35-heptadecaene
CID 170670193
8-(9,9-dimethylfluoren-1-yl)-14-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaene
CID 149368302

Frequently Asked Questions

What is the IUPAC name of 16,16-dimethyl-22,30-diphenyl-22-aza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene?
The IUPAC name of 16,16-dimethyl-22,30-diphenyl-22-aza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene (CID 170778673) is 16,16-dimethyl-22,30-diphenyl-22-aza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene.
What is the SMILES notation for 16,16-dimethyl-22,30-diphenyl-22-aza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene?
The canonical SMILES for 16,16-dimethyl-22,30-diphenyl-22-aza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene is CC1(C)c2cc3c(ccc4ccccc43)cc2B2C3=C(c4ccccc4C3c3ccccc3)N(c3ccccc3)c3cccc1c32.
What is the InChIKey of 16,16-dimethyl-22,30-diphenyl-22-aza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene?
The InChIKey is UVWHHYJKEFYZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H32BN/c1-44(2)36-22-13-23-39-41(36)45(38-26-30-25-24-28-14-9-10-19-32(28)35(30)27-37(38)44)42-40(29-15-5-3-6-16-29)33-20-11-12-21-34(33)43(42)46(39)31-17-7-4-8-18-31/h3-27,40H,1-2H3.
What are the key properties of 16,16-dimethyl-22,30-diphenyl-22-aza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene?
16,16-dimethyl-22,30-diphenyl-22-aza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene has a molecular weight of 585.56 g/mol, XLogP of 9.49, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 16,16-dimethyl-22,30-diphenyl-22-aza-1-boraoctacyclo[15.14.1.02,15.04,13.07,12.021,32.023,31.024,29]dotriaconta-2,4(13),5,7,9,11,14,17(32),18,20,23(31),24,26,28-tetradecaene is sourced from PubChem (CID 170778673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).