N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9,9,26-trimethyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24(30),25,27-tridecaen-20-amine

C63H55BN2O — CID 164771048

About N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9,9,26-trimethyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24(30),25,27-tridecaen-20-amine

N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9,9,26-trimethyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24(30),25,27-tridecaen-20-amine (PubChem CID 164771048) has the molecular formula C63H55BN2O and a molecular weight of 866.96 g/mol. Its IUPAC name is N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9,9,26-trimethyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24(30),25,27-tridecaen-20-amine.

Molecular Properties

• Compound Name: N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9,9,26-trimethyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24(30),25,27-tridecaen-20-amine
• PubChem CID: 164771048
• Molecular Formula: C63H55BN2O
• Molecular Weight: 866.96 g/mol
• Exact Mass: 866.44
• IUPAC Name: N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9,9,26-trimethyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24(30),25,27-tridecaen-20-amine
• SMILES: Cc1cc2c3c(c1)-n1c4c(c5cccc(c51)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1C2c1cccc2oc3ccccc3c12)C(C)(C)c1ccccc1-4
• InChI: InChI=1S/C63H55BN2O/c1-37-34-48-55(45-18-15-23-54-56(45)44-17-11-13-22-53(44)67-54)47-36-42(65(40-28-24-38(25-29-40)61(2,3)4)41-30-26-39(27-31-41)62(5,6)7)32-33-50(47)64-51-21-14-19-46-57-60(66(59(46)51)52(35-37)58(48)64)43-16-10-12-20-49(43)63(57,8)9/h10-36,55H,1-9H3
• InChIKey: RYXTTXYRVILYGL-UHFFFAOYSA-N
• XLogP: 14.53
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	866.96
LogP ≤ 5	14.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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)-23-dibenzofuran-1-yl-9,9,26-trimethyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24(30),25,27-tridecaen-20-amine?

The IUPAC name of N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9,9,26-trimethyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24(30),25,27-tridecaen-20-amine (CID 164771048) is N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9,9,26-trimethyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24(30),25,27-tridecaen-20-amine.

What is the SMILES notation for N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9,9,26-trimethyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24(30),25,27-tridecaen-20-amine?

The canonical SMILES for N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9,9,26-trimethyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24(30),25,27-tridecaen-20-amine is Cc1cc2c3c(c1)-n1c4c(c5cccc(c51)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)cc1C2c1cccc2oc3ccccc3c12)C(C)(C)c1ccccc1-4.

What is the InChIKey of N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9,9,26-trimethyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24(30),25,27-tridecaen-20-amine?

The InChIKey is RYXTTXYRVILYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H55BN2O/c1-37-34-48-55(45-18-15-23-54-56(45)44-17-11-13-22-53(44)67-54)47-36-42(65(40-28-24-38(25-29-40)61(2,3)4)41-30-26-39(27-31-41)62(5,6)7)32-33-50(47)64-51-21-14-19-46-57-60(66(59(46)51)52(35-37)58(48)64)43-16-10-12-20-49(43)63(57,8)9/h10-36,55H,1-9H3.

What are the key properties of N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9,9,26-trimethyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24(30),25,27-tridecaen-20-amine?

N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9,9,26-trimethyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24(30),25,27-tridecaen-20-amine has a molecular weight of 866.96 g/mol, XLogP of 14.53, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-tert-butylphenyl)-23-dibenzofuran-1-yl-9,9,26-trimethyl-1-aza-16-boraoctacyclo[13.13.1.116,24.02,10.03,8.011,29.017,22.028,30]triaconta-2(10),3,5,7,11,13,15(29),17(22),18,20,24(30),25,27-tridecaen-20-amine is sourced from PubChem (CID 164771048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).