N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.05,10.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaen-21-amine

C61H50BN3O — CID 174127095

About N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.05,10.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaen-21-amine

N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.05,10.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaen-21-amine (PubChem CID 174127095) has the molecular formula C61H50BN3O and a molecular weight of 851.90 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.05,10.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaen-21-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.05,10.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaen-21-amine
• PubChem CID: 174127095
• Molecular Formula: C61H50BN3O
• Molecular Weight: 851.90 g/mol
• Exact Mass: 851.40
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.05,10.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaen-21-amine
• SMILES: Cc1cc2c3c(c1)-n1c4ccc5ccccc5c4c4cccc(c41)B3N(c1cccc3c1oc1ccccc13)c1cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc1-2
• InChI: InChI=1S/C61H50BN3O/c1-37-34-49-45-32-31-43(63(41-27-23-39(24-28-41)60(2,3)4)42-29-25-40(26-30-42)61(5,6)7)36-53(45)65(52-20-13-17-47-46-16-10-11-21-55(46)66-59(47)52)62-50-19-12-18-48-56-44-15-9-8-14-38(44)22-33-51(56)64(58(48)50)54(35-37)57(49)62/h8-36H,1-7H3
• InChIKey: WBLRUWJSSSUXTJ-UHFFFAOYSA-N
• XLogP: 15.45
• TPSA: 24.55 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	851.90
LogP ≤ 5	15.45
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 N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.05,10.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaen-21-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.05,10.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaen-21-amine (CID 174127095) is N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.05,10.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaen-21-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.05,10.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaen-21-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.05,10.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaen-21-amine is Cc1cc2c3c(c1)-n1c4ccc5ccccc5c4c4cccc(c41)B3N(c1cccc3c1oc1ccccc13)c1cc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)ccc1-2.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.05,10.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaen-21-amine?

The InChIKey is WBLRUWJSSSUXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H50BN3O/c1-37-34-49-45-32-31-43(63(41-27-23-39(24-28-41)60(2,3)4)42-29-25-40(26-30-42)61(5,6)7)36-53(45)65(52-20-13-17-47-46-16-10-11-21-55(46)66-59(47)52)62-50-19-12-18-48-56-44-15-9-8-14-38(44)22-33-51(56)64(58(48)50)54(35-37)57(49)62/h8-36H,1-7H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.05,10.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaen-21-amine?

N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.05,10.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaen-21-amine has a molecular weight of 851.90 g/mol, XLogP of 15.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-18-dibenzofuran-4-yl-27-methyl-1,18-diaza-17-boraoctacyclo[14.13.1.117,25.02,11.05,10.012,30.019,24.029,31]hentriaconta-2(11),3,5,7,9,12,14,16(30),19(24),20,22,25(31),26,28-tetradecaen-21-amine is sourced from PubChem (CID 174127095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).