2,7-ditert-butyl-5-(4-tert-butyldibenzofuran-1-yl)-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-3-yl)-3,4,8,9-tetrahydrobenzo[b][1,4]benzazaborinin-9-amine

C66H85BN2O2 — CID 167385971

About 2,7-ditert-butyl-5-(4-tert-butyldibenzofuran-1-yl)-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-3-yl)-3,4,8,9-tetrahydrobenzo[b][1,4]benzazaborinin-9-amine

2,7-ditert-butyl-5-(4-tert-butyldibenzofuran-1-yl)-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-3-yl)-3,4,8,9-tetrahydrobenzo[b][1,4]benzazaborinin-9-amine (PubChem CID 167385971) has the molecular formula C66H85BN2O2 and a molecular weight of 949.23 g/mol. Its IUPAC name is 2,7-ditert-butyl-5-(4-tert-butyldibenzofuran-1-yl)-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-3-yl)-3,4,8,9-tetrahydrobenzo[b][1,4]benzazaborinin-9-amine.

Molecular Properties

• Compound Name: 2,7-ditert-butyl-5-(4-tert-butyldibenzofuran-1-yl)-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-3-yl)-3,4,8,9-tetrahydrobenzo[b][1,4]benzazaborinin-9-amine
• PubChem CID: 167385971
• Molecular Formula: C66H85BN2O2
• Molecular Weight: 949.23 g/mol
• Exact Mass: 948.67
• IUPAC Name: 2,7-ditert-butyl-5-(4-tert-butyldibenzofuran-1-yl)-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-3-yl)-3,4,8,9-tetrahydrobenzo[b][1,4]benzazaborinin-9-amine
• SMILES: C=C/C(=C(\C=C\NC1CC(C(C)(C)C)=CC2=C1B(c1coc3cc4c(cc13)C(C)(C)CCC4(C)C)C1=C(CCC(C(C)(C)C)=C1)N2c1ccc(C(C)(C)C)c2oc3ccccc3c12)C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C66H85BN2O2/c1-21-44(62(8,9)10)45(63(11,12)13)30-33-68-51-35-41(61(5,6)7)36-54-58(51)67(50-39-70-56-38-48-47(37-43(50)56)65(17,18)31-32-66(48,19)20)49-34-40(60(2,3)4)26-28-52(49)69(54)53-29-27-46(64(14,15)16)59-57(53)42-24-22-23-25-55(42)71-59/h21-25,27,29-30,33-34,36-39,51,68H,1,26,28,31-32,35H2,2-20H3/b33-30+,45-44-
• InChIKey: PQRQCLCKZAESIF-RJZIJNSOSA-N
• XLogP: 17.98
• TPSA: 41.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	949.23
LogP ≤ 5	17.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,7-ditert-butyl-5-(4-tert-butyldibenzofuran-1-yl)-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-3-yl)-3,4,8,9-tetrahydrobenzo[b][1,4]benzazaborinin-9-amine?

The IUPAC name of 2,7-ditert-butyl-5-(4-tert-butyldibenzofuran-1-yl)-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-3-yl)-3,4,8,9-tetrahydrobenzo[b][1,4]benzazaborinin-9-amine (CID 167385971) is 2,7-ditert-butyl-5-(4-tert-butyldibenzofuran-1-yl)-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-3-yl)-3,4,8,9-tetrahydrobenzo[b][1,4]benzazaborinin-9-amine.

What is the SMILES notation for 2,7-ditert-butyl-5-(4-tert-butyldibenzofuran-1-yl)-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-3-yl)-3,4,8,9-tetrahydrobenzo[b][1,4]benzazaborinin-9-amine?

The canonical SMILES for 2,7-ditert-butyl-5-(4-tert-butyldibenzofuran-1-yl)-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-3-yl)-3,4,8,9-tetrahydrobenzo[b][1,4]benzazaborinin-9-amine is C=C/C(=C(\C=C\NC1CC(C(C)(C)C)=CC2=C1B(c1coc3cc4c(cc13)C(C)(C)CCC4(C)C)C1=C(CCC(C(C)(C)C)=C1)N2c1ccc(C(C)(C)C)c2oc3ccccc3c12)C(C)(C)C)C(C)(C)C.

What is the InChIKey of 2,7-ditert-butyl-5-(4-tert-butyldibenzofuran-1-yl)-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-3-yl)-3,4,8,9-tetrahydrobenzo[b][1,4]benzazaborinin-9-amine?

The InChIKey is PQRQCLCKZAESIF-RJZIJNSOSA-N. The full InChI is InChI=1S/C66H85BN2O2/c1-21-44(62(8,9)10)45(63(11,12)13)30-33-68-51-35-41(61(5,6)7)36-54-58(51)67(50-39-70-56-38-48-47(37-43(50)56)65(17,18)31-32-66(48,19)20)49-34-40(60(2,3)4)26-28-52(49)69(54)53-29-27-46(64(14,15)16)59-57(53)42-24-22-23-25-55(42)71-59/h21-25,27,29-30,33-34,36-39,51,68H,1,26,28,31-32,35H2,2-20H3/b33-30+,45-44-.

What are the key properties of 2,7-ditert-butyl-5-(4-tert-butyldibenzofuran-1-yl)-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-3-yl)-3,4,8,9-tetrahydrobenzo[b][1,4]benzazaborinin-9-amine?

2,7-ditert-butyl-5-(4-tert-butyldibenzofuran-1-yl)-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-3-yl)-3,4,8,9-tetrahydrobenzo[b][1,4]benzazaborinin-9-amine has a molecular weight of 949.23 g/mol, XLogP of 17.98, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-ditert-butyl-5-(4-tert-butyldibenzofuran-1-yl)-N-[(1E,3Z)-3,4-ditert-butylhexa-1,3,5-trienyl]-10-(5,5,8,8-tetramethyl-6,7-dihydrobenzo[f][1]benzofuran-3-yl)-3,4,8,9-tetrahydrobenzo[b][1,4]benzazaborinin-9-amine is sourced from PubChem (CID 167385971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).