5-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclopentane-1,9'-fluorene]-2'-yl-31-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaen-16-amine

C79H80BN3OS — CID 171579257

About 5-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclopentane-1,9'-fluorene]-2'-yl-31-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaen-16-amine

5-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclopentane-1,9'-fluorene]-2'-yl-31-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaen-16-amine (PubChem CID 171579257) has the molecular formula C79H80BN3OS and a molecular weight of 1130.41 g/mol. Its IUPAC name is 5-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclopentane-1,9'-fluorene]-2'-yl-31-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaen-16-amine.

Molecular Properties

• Compound Name: 5-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclopentane-1,9'-fluorene]-2'-yl-31-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaen-16-amine
• PubChem CID: 171579257
• Molecular Formula: C79H80BN3OS
• Molecular Weight: 1130.41 g/mol
• Exact Mass: 1129.61
• IUPAC Name: 5-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclopentane-1,9'-fluorene]-2'-yl-31-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaen-16-amine
• SMILES: CC(C)(C)c1ccc(N(c2cc3c4c(c2)N2c5c(ccc(C(C)(C)C)c5C5(C)CCCCC25C)B4c2sc4cc5c(cc4c2N3c2ccc3c(c2)C2(CCCC2)c2ccccc2-3)C(C)(C)CCC5(C)C)c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C79H80BN3OS/c1-73(2,3)47-28-30-48(31-29-47)81(62-26-21-24-54-53-23-14-16-27-65(53)84-71(54)62)50-43-63-68-64(44-50)83-70-61(35-34-57(74(4,5)6)67(70)77(11)36-17-18-37-78(77,83)12)80(68)72-69(55-45-59-60(46-66(55)85-72)76(9,10)41-40-75(59,7)8)82(63)49-32-33-52-51-22-13-15-25-56(51)79(58(52)42-49)38-19-20-39-79/h13-16,21-35,42-46H,17-20,36-41H2,1-12H3
• InChIKey: IJOWZFBJQHKBJC-UHFFFAOYSA-N
• XLogP: 20.41
• TPSA: 22.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1130.41
LogP ≤ 5	20.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclopentane-1,9'-fluorene]-2'-yl-31-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaen-16-amine?

The IUPAC name of 5-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclopentane-1,9'-fluorene]-2'-yl-31-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaen-16-amine (CID 171579257) is 5-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclopentane-1,9'-fluorene]-2'-yl-31-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaen-16-amine.

What is the SMILES notation for 5-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclopentane-1,9'-fluorene]-2'-yl-31-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaen-16-amine?

The canonical SMILES for 5-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclopentane-1,9'-fluorene]-2'-yl-31-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaen-16-amine is CC(C)(C)c1ccc(N(c2cc3c4c(c2)N2c5c(ccc(C(C)(C)C)c5C5(C)CCCCC25C)B4c2sc4cc5c(cc4c2N3c2ccc3c(c2)C2(CCCC2)c2ccccc2-3)C(C)(C)CCC5(C)C)c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of 5-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclopentane-1,9'-fluorene]-2'-yl-31-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaen-16-amine?

The InChIKey is IJOWZFBJQHKBJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H80BN3OS/c1-73(2,3)47-28-30-48(31-29-47)81(62-26-21-24-54-53-23-14-16-27-65(53)84-71(54)62)50-43-63-68-64(44-50)83-70-61(35-34-57(74(4,5)6)67(70)77(11)36-17-18-37-78(77,83)12)80(68)72-69(55-45-59-60(46-66(55)85-72)76(9,10)41-40-75(59,7)8)82(63)49-32-33-52-51-22-13-15-25-56(51)79(58(52)42-49)38-19-20-39-79/h13-16,21-35,42-46H,17-20,36-41H2,1-12H3.

What are the key properties of 5-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclopentane-1,9'-fluorene]-2'-yl-31-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaen-16-amine?

5-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclopentane-1,9'-fluorene]-2'-yl-31-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaen-16-amine has a molecular weight of 1130.41 g/mol, XLogP of 20.41, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-19-spiro[cyclopentane-1,9'-fluorene]-2'-yl-31-thia-13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,30.023,28.013,34]tetratriaconta-2(34),3,5,14,16,18(33),20(32),21,23(28),29-decaen-16-amine is sourced from PubChem (CID 171579257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).