7,7-dimethyl-17-pentyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene

C52H51BN2O — CID 174016749

About 7,7-dimethyl-17-pentyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene

7,7-dimethyl-17-pentyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene (PubChem CID 174016749) has the molecular formula C52H51BN2O and a molecular weight of 730.80 g/mol. Its IUPAC name is 7,7-dimethyl-17-pentyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene.

Molecular Properties

• Compound Name: 7,7-dimethyl-17-pentyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene
• PubChem CID: 174016749
• Molecular Formula: C52H51BN2O
• Molecular Weight: 730.80 g/mol
• Exact Mass: 730.41
• IUPAC Name: 7,7-dimethyl-17-pentyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene
• SMILES: CCCCCc1cc2c3c(c1)N1c4ccccc4C(C)(C)c4cccc(c41)B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1ccc3oc4ccccc4c3c1-2
• InChI: InChI=1S/C52H51BN2O/c1-8-9-10-16-32-29-35-46-42(25-26-45-47(46)34-17-11-14-22-44(34)56-45)55(33-23-24-36-39(31-33)51(4,5)28-27-50(36,2)3)53-40-20-15-19-38-49(40)54(43(30-32)48(35)53)41-21-13-12-18-37(41)52(38,6)7/h11-15,17-26,29-31H,8-10,16,27-28H2,1-7H3
• InChIKey: HCSNXQUCHBEMSD-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.80
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,7-dimethyl-17-pentyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene?

The IUPAC name of 7,7-dimethyl-17-pentyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene (CID 174016749) is 7,7-dimethyl-17-pentyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene.

What is the SMILES notation for 7,7-dimethyl-17-pentyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene?

The canonical SMILES for 7,7-dimethyl-17-pentyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene is CCCCCc1cc2c3c(c1)N1c4ccccc4C(C)(C)c4cccc(c41)B3N(c1ccc3c(c1)C(C)(C)CCC3(C)C)c1ccc3oc4ccccc4c3c1-2.

What is the InChIKey of 7,7-dimethyl-17-pentyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene?

The InChIKey is HCSNXQUCHBEMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H51BN2O/c1-8-9-10-16-32-29-35-46-42(25-26-45-47(46)34-17-11-14-22-44(34)56-45)55(33-23-24-36-39(31-33)51(4,5)28-27-50(36,2)3)53-40-20-15-19-38-49(40)54(43(30-32)48(35)53)41-21-13-12-18-37(41)52(38,6)7/h11-15,17-26,29-31H,8-10,16,27-28H2,1-7H3.

What are the key properties of 7,7-dimethyl-17-pentyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene?

7,7-dimethyl-17-pentyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene has a molecular weight of 730.80 g/mol, XLogP of 13.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7,7-dimethyl-17-pentyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-28-oxa-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.021,29.022,27.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21(29),22,24,26,30-pentadecaene is sourced from PubChem (CID 174016749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).