7,7,27,27-tetramethyl-16,18-diphenyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene

C48H37BN2 — CID 140684263

About 7,7,27,27-tetramethyl-16,18-diphenyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene

7,7,27,27-tetramethyl-16,18-diphenyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene (PubChem CID 140684263) has the molecular formula C48H37BN2 and a molecular weight of 652.65 g/mol. Its IUPAC name is 7,7,27,27-tetramethyl-16,18-diphenyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene.

Molecular Properties

• Compound Name: 7,7,27,27-tetramethyl-16,18-diphenyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
• PubChem CID: 140684263
• Molecular Formula: C48H37BN2
• Molecular Weight: 652.65 g/mol
• Exact Mass: 652.30
• IUPAC Name: 7,7,27,27-tetramethyl-16,18-diphenyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene
• SMILES: CC1(C)c2ccccc2N2c3c(cccc31)B1c3cccc4c3N(c3ccccc3C4(C)C)c3c(-c4ccccc4)cc(-c4ccccc4)c2c31
• InChI: InChI=1S/C48H37BN2/c1-47(2)34-21-11-13-27-40(34)50-43-32(30-17-7-5-8-18-30)29-33(31-19-9-6-10-20-31)44-42(43)49(38-25-15-23-36(47)45(38)50)39-26-16-24-37-46(39)51(44)41-28-14-12-22-35(41)48(37,3)4/h5-29H,1-4H3
• InChIKey: OFJHGWUIVNXACB-UHFFFAOYSA-N
• XLogP: 10.38
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.65
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,7,27,27-tetramethyl-16,18-diphenyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene?

The IUPAC name of 7,7,27,27-tetramethyl-16,18-diphenyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene (CID 140684263) is 7,7,27,27-tetramethyl-16,18-diphenyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene.

What is the SMILES notation for 7,7,27,27-tetramethyl-16,18-diphenyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene?

The canonical SMILES for 7,7,27,27-tetramethyl-16,18-diphenyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene is CC1(C)c2ccccc2N2c3c(cccc31)B1c3cccc4c3N(c3ccccc3C4(C)C)c3c(-c4ccccc4)cc(-c4ccccc4)c2c31.

What is the InChIKey of 7,7,27,27-tetramethyl-16,18-diphenyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene?

The InChIKey is OFJHGWUIVNXACB-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37BN2/c1-47(2)34-21-11-13-27-40(34)50-43-32(30-17-7-5-8-18-30)29-33(31-19-9-6-10-20-31)44-42(43)49(38-25-15-23-36(47)45(38)50)39-26-16-24-37-46(39)51(44)41-28-14-12-22-35(41)48(37,3)4/h5-29H,1-4H3.

What are the key properties of 7,7,27,27-tetramethyl-16,18-diphenyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene?

7,7,27,27-tetramethyl-16,18-diphenyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene has a molecular weight of 652.65 g/mol, XLogP of 10.38, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7,27,27-tetramethyl-16,18-diphenyl-14,20-diaza-1-boranonacyclo[17.13.1.12,6.120,28.08,13.015,33.021,26.014,35.032,34]pentatriaconta-2(35),3,5,8,10,12,15(33),16,18,21,23,25,28,30,32(34)-pentadecaene is sourced from PubChem (CID 140684263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).