14-tert-butyl-11-(2-methylphenyl)-17-naphthalen-1-yl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12(27),13,15,18(26),19(24)-heptaene

C55H51BN4 — CID 168753956

About 14-tert-butyl-11-(2-methylphenyl)-17-naphthalen-1-yl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12(27),13,15,18(26),19(24)-heptaene

14-tert-butyl-11-(2-methylphenyl)-17-naphthalen-1-yl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12(27),13,15,18(26),19(24)-heptaene (PubChem CID 168753956) has the molecular formula C55H51BN4 and a molecular weight of 778.85 g/mol. Its IUPAC name is 14-tert-butyl-11-(2-methylphenyl)-17-naphthalen-1-yl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12(27),13,15,18(26),19(24)-heptaene.

Molecular Properties

• Compound Name: 14-tert-butyl-11-(2-methylphenyl)-17-naphthalen-1-yl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12(27),13,15,18(26),19(24)-heptaene
• PubChem CID: 168753956
• Molecular Formula: C55H51BN4
• Molecular Weight: 778.85 g/mol
• Exact Mass: 778.42
• IUPAC Name: 14-tert-butyl-11-(2-methylphenyl)-17-naphthalen-1-yl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12(27),13,15,18(26),19(24)-heptaene
• SMILES: Cc1ccccc1N1c2cc(C(C)(C)C)cc3c2B(c2c1c1c(n2-c2ccccc2)CCCC1)c1c(c2c(n1-c1ccccc1)CCCC2)N3c1cccc2ccccc12
• InChI: InChI=1S/C55H51BN4/c1-36-20-11-16-30-44(36)59-48-34-38(55(2,3)4)35-49-50(48)56(53-51(59)42-28-14-17-31-46(42)57(53)39-23-7-5-8-24-39)54-52(60(49)45-33-19-22-37-21-12-13-27-41(37)45)43-29-15-18-32-47(43)58(54)40-25-9-6-10-26-40/h5-13,16,19-27,30,33-35H,14-15,17-18,28-29,31-32H2,1-4H3
• InChIKey: IEVIOPSMLCTLTJ-UHFFFAOYSA-N
• XLogP: 11.87
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	778.85
LogP ≤ 5	11.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14-tert-butyl-11-(2-methylphenyl)-17-naphthalen-1-yl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12(27),13,15,18(26),19(24)-heptaene?

The IUPAC name of 14-tert-butyl-11-(2-methylphenyl)-17-naphthalen-1-yl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12(27),13,15,18(26),19(24)-heptaene (CID 168753956) is 14-tert-butyl-11-(2-methylphenyl)-17-naphthalen-1-yl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12(27),13,15,18(26),19(24)-heptaene.

What is the SMILES notation for 14-tert-butyl-11-(2-methylphenyl)-17-naphthalen-1-yl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12(27),13,15,18(26),19(24)-heptaene?

The canonical SMILES for 14-tert-butyl-11-(2-methylphenyl)-17-naphthalen-1-yl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12(27),13,15,18(26),19(24)-heptaene is Cc1ccccc1N1c2cc(C(C)(C)C)cc3c2B(c2c1c1c(n2-c2ccccc2)CCCC1)c1c(c2c(n1-c1ccccc1)CCCC2)N3c1cccc2ccccc12.

What is the InChIKey of 14-tert-butyl-11-(2-methylphenyl)-17-naphthalen-1-yl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12(27),13,15,18(26),19(24)-heptaene?

The InChIKey is IEVIOPSMLCTLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H51BN4/c1-36-20-11-16-30-44(36)59-48-34-38(55(2,3)4)35-49-50(48)56(53-51(59)42-28-14-17-31-46(42)57(53)39-23-7-5-8-24-39)54-52(60(49)45-33-19-22-37-21-12-13-27-41(37)45)43-29-15-18-32-47(43)58(54)40-25-9-6-10-26-40/h5-13,16,19-27,30,33-35H,14-15,17-18,28-29,31-32H2,1-4H3.

What are the key properties of 14-tert-butyl-11-(2-methylphenyl)-17-naphthalen-1-yl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12(27),13,15,18(26),19(24)-heptaene?

14-tert-butyl-11-(2-methylphenyl)-17-naphthalen-1-yl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12(27),13,15,18(26),19(24)-heptaene has a molecular weight of 778.85 g/mol, XLogP of 11.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 14-tert-butyl-11-(2-methylphenyl)-17-naphthalen-1-yl-3,25-diphenyl-3,11,17,25-tetraza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),12(27),13,15,18(26),19(24)-heptaene is sourced from PubChem (CID 168753956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).