5,16-diphenyl-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26(32),27,29-pentadecaene

C42H25B2N — CID 169068720

IUPAC5,16-diphenyl-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26(32),27,29-pentadecaene
SMILESc1ccc(-c2cc3c4c(c2)B2c5ccccc5-c5c(-c6ccccc6)ccc(c52)N4c2cccc4c2B3c2ccccc2-4)cc1
InChIInChI=1S/C42H25B2N/c1-3-12-26(13-4-1)28-24-35-42-36(25-28)44-34-20-10-8-17-32(34)39-29(27-14-5-2-6-15-27)22-23-38(41(39)44)45(42)37-21-11-18-31-30-16-7-9-19-33(30)43(35)40(31)37/h1-25H
InChIKeyRLZDDSZBWKEHQR-UHFFFAOYSA-N
MW565.29 g/mol
LogP6.11
Rot. Bonds2

About 5,16-diphenyl-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26(32),27,29-pentadecaene

5,16-diphenyl-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26(32),27,29-pentadecaene (PubChem CID 169068720) has the molecular formula C42H25B2N and a molecular weight of 565.29 g/mol. Its IUPAC name is 5,16-diphenyl-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26(32),27,29-pentadecaene.

Molecular Properties

Compound Name5,16-diphenyl-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26(32),27,29-pentadecaene
PubChem CID169068720
Molecular FormulaC42H25B2N
Molecular Weight565.29 g/mol
Exact Mass565.22
IUPAC Name5,16-diphenyl-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26(32),27,29-pentadecaene
SMILESc1ccc(-c2cc3c4c(c2)B2c5ccccc5-c5c(-c6ccccc6)ccc(c52)N4c2cccc4c2B3c2ccccc2-4)cc1
InChIInChI=1S/C42H25B2N/c1-3-12-26(13-4-1)28-24-35-42-36(25-28)44-34-20-10-8-17-32(34)39-29(27-14-5-2-6-15-27)22-23-38(41(39)44)45(42)37-21-11-18-31-30-16-7-9-19-33(30)43(35)40(31)37/h1-25H
InChIKeyRLZDDSZBWKEHQR-UHFFFAOYSA-N
XLogP6.11
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.29
LogP ≤ 56.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 5,16-diphenyl-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26(32),27,29-pentadecaene with MolForge

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Related Compounds

9,22-bis(2,4,6-triphenylphenyl)-9,22-diaza-2,15-diboraheptacyclo[13.11.1.12,10.03,8.016,21.023,27.014,28]octacosa-1(27),3,5,7,10,12,14(28),16,18,20,23,25-dodecaene
CID 166568299
5,8,13,21-tetraphenyl-5,21-diaza-1,17-diboranonacyclo[20.10.1.16,10.02,20.04,18.011,16.026,33.027,32.017,34]tetratriaconta-2(20),3,6,8,10(34),11(16),12,14,18,22,24,26(33),27,29,31-pentadecaene
CID 165377694
4-[4,23-ditert-butyl-27-(4-formylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaen-10-yl]benzaldehyde
CID 174110404
4,5,6,8-tetraphenyl-14-(4-phenylphenyl)-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 167381364
6,11,16-triphenyl-8-(2-phenylphenyl)-14-(3-phenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 167381468
4,18-bis(4-tert-butylphenyl)-8,14-bis(2,3,5,6-tetraphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15(20),16,18-nonaene
CID 171445881
10-(3-phenylphenyl)-15-propan-2-yl-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2,4,6,8(20),9,11,14(19),15,17-nonaene
CID 174007900
11-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4-(3,5-diphenylphenyl)-18-phenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 177078388
4,8-diphenyl-14-(3,4,5-triphenylphenyl)-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9(21),10,12,15,17,19-nonaene
CID 167381288
5-tert-butyl-8,14-bis(2,6-diphenylphenyl)-4,11,18-triphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15(20),16,18-nonaene
CID 170537327
10-phenyl-3,15-di(propan-2-yl)-13-(2-propan-2-ylphenyl)-13-aza-1-borapentacyclo[10.7.1.02,7.08,20.014,19]icosa-2(7),3,5,8(20),9,11,14(19),15,17-nonaene
CID 174008395
11-(1,1-diphenylethyl)-8,14-bis(2,6-diphenylphenyl)-4,18-diphenyl-8,14-diaza-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2(7),3,5,9,11,13(21),15(20),16,18-nonaene
CID 171416526

Frequently Asked Questions

What is the IUPAC name of 5,16-diphenyl-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26(32),27,29-pentadecaene?
The IUPAC name of 5,16-diphenyl-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26(32),27,29-pentadecaene (CID 169068720) is 5,16-diphenyl-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26(32),27,29-pentadecaene.
What is the SMILES notation for 5,16-diphenyl-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26(32),27,29-pentadecaene?
The canonical SMILES for 5,16-diphenyl-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26(32),27,29-pentadecaene is c1ccc(-c2cc3c4c(c2)B2c5ccccc5-c5c(-c6ccccc6)ccc(c52)N4c2cccc4c2B3c2ccccc2-4)cc1.
What is the InChIKey of 5,16-diphenyl-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26(32),27,29-pentadecaene?
The InChIKey is RLZDDSZBWKEHQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H25B2N/c1-3-12-26(13-4-1)28-24-35-42-36(25-28)44-34-20-10-8-17-32(34)39-29(27-14-5-2-6-15-27)22-23-38(41(39)44)45(42)37-21-11-18-31-30-16-7-9-19-33(30)43(35)40(31)37/h1-25H.
What are the key properties of 5,16-diphenyl-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26(32),27,29-pentadecaene?
5,16-diphenyl-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26(32),27,29-pentadecaene has a molecular weight of 565.29 g/mol, XLogP of 6.11, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5,16-diphenyl-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7,9,11,14(31),15,17,20,22,24,26(32),27,29-pentadecaene is sourced from PubChem (CID 169068720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).