6,12,20,26-tetramethyl-2,30-bis(4-methylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene

C48H39B2N3 — CID 134938909

IUPAC6,12,20,26-tetramethyl-2,30-bis(4-methylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene
SMILESCc1ccc(N2c3ccc(C)cc3B3c4cc(C)ccc4N4c5ccc(C)cc5B5c6cc(C)ccc6N(c6ccc(C)cc6)c6cc2c3c4c65)cc1
InChIInChI=1S/C48H39B2N3/c1-28-7-15-34(16-8-28)51-40-19-11-30(3)23-36(40)49-38-25-32(5)13-21-42(38)53-43-22-14-33(6)26-39(43)50-37-24-31(4)12-20-41(37)52(35-17-9-29(2)10-18-35)45-27-44(51)46(49)48(53)47(45)50/h7-27H,1-6H3
InChIKeyDNYKFSYAPDZDCC-UHFFFAOYSA-N
MW679.49 g/mol
LogP8.23
Rot. Bonds2

About 6,12,20,26-tetramethyl-2,30-bis(4-methylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene

6,12,20,26-tetramethyl-2,30-bis(4-methylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene (PubChem CID 134938909) has the molecular formula C48H39B2N3 and a molecular weight of 679.49 g/mol. Its IUPAC name is 6,12,20,26-tetramethyl-2,30-bis(4-methylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene.

Molecular Properties

Compound Name6,12,20,26-tetramethyl-2,30-bis(4-methylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene
PubChem CID134938909
Molecular FormulaC48H39B2N3
Molecular Weight679.49 g/mol
Exact Mass679.33
IUPAC Name6,12,20,26-tetramethyl-2,30-bis(4-methylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene
SMILESCc1ccc(N2c3ccc(C)cc3B3c4cc(C)ccc4N4c5ccc(C)cc5B5c6cc(C)ccc6N(c6ccc(C)cc6)c6cc2c3c4c65)cc1
InChIInChI=1S/C48H39B2N3/c1-28-7-15-34(16-8-28)51-40-19-11-30(3)23-36(40)49-38-25-32(5)13-21-42(38)53-43-22-14-33(6)26-39(43)50-37-24-31(4)12-20-41(37)52(35-17-9-29(2)10-18-35)45-27-44(51)46(49)48(53)47(45)50/h7-27H,1-6H3
InChIKeyDNYKFSYAPDZDCC-UHFFFAOYSA-N
XLogP8.23
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.49
LogP ≤ 58.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6,12,20,26-tetramethyl-2,30-bis(4-methylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,12,20,26-tetramethyl-2,30-bis(4-methylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene?
The IUPAC name of 6,12,20,26-tetramethyl-2,30-bis(4-methylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene (CID 134938909) is 6,12,20,26-tetramethyl-2,30-bis(4-methylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene.
What is the SMILES notation for 6,12,20,26-tetramethyl-2,30-bis(4-methylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene?
The canonical SMILES for 6,12,20,26-tetramethyl-2,30-bis(4-methylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene is Cc1ccc(N2c3ccc(C)cc3B3c4cc(C)ccc4N4c5ccc(C)cc5B5c6cc(C)ccc6N(c6ccc(C)cc6)c6cc2c3c4c65)cc1.
What is the InChIKey of 6,12,20,26-tetramethyl-2,30-bis(4-methylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene?
The InChIKey is DNYKFSYAPDZDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39B2N3/c1-28-7-15-34(16-8-28)51-40-19-11-30(3)23-36(40)49-38-25-32(5)13-21-42(38)53-43-22-14-33(6)26-39(43)50-37-24-31(4)12-20-41(37)52(35-17-9-29(2)10-18-35)45-27-44(51)46(49)48(53)47(45)50/h7-27H,1-6H3.
What are the key properties of 6,12,20,26-tetramethyl-2,30-bis(4-methylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene?
6,12,20,26-tetramethyl-2,30-bis(4-methylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene has a molecular weight of 679.49 g/mol, XLogP of 8.23, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,12,20,26-tetramethyl-2,30-bis(4-methylphenyl)-2,16,30-triaza-9,23-diboranonacyclo[29.3.1.03,8.09,34.010,15.016,33.017,22.023,32.024,29]pentatriaconta-1(35),3(8),4,6,10(15),11,13,17(22),18,20,24(29),25,27,31,33-pentadecaene is sourced from PubChem (CID 134938909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).