4-tert-butyl-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-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-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine

C78H82BN3OS — CID 164841996

About 4-tert-butyl-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-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-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine

4-tert-butyl-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-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-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine (PubChem CID 164841996) has the molecular formula C78H82BN3OS and a molecular weight of 1120.41 g/mol. Its IUPAC name is 4-tert-butyl-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-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-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine.

Molecular Properties

• Compound Name: 4-tert-butyl-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-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-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine
• PubChem CID: 164841996
• Molecular Formula: C78H82BN3OS
• Molecular Weight: 1120.41 g/mol
• Exact Mass: 1119.63
• IUPAC Name: 4-tert-butyl-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-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-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine
• SMILES: CC(C)(C)c1ccc(N(c2cc3c4c(c2)N2c5c(cc(C(C)(C)C)cc5C5(C)CCCCC25C)B4c2sc4cc5c(cc4c2N3c2ccc(C(C)(C)C)cc2-c2ccccc2)C(C)(C)CCC5(C)C)c2cccc3c2oc2ccccc23)cc1
• InChI: InChI=1S/C78H82BN3OS/c1-72(2,3)48-30-33-51(34-31-48)80(62-28-23-27-54-53-26-19-20-29-65(53)83-70(54)62)52-43-63-67-64(44-52)82-69-59(77(14)36-21-22-37-78(77,82)15)41-50(74(7,8)9)42-60(69)79(67)71-68(56-45-57-58(46-66(56)84-71)76(12,13)39-38-75(57,10)11)81(63)61-35-32-49(73(4,5)6)40-55(61)47-24-17-16-18-25-47/h16-20,23-35,40-46H,21-22,36-39H2,1-15H3
• InChIKey: GQGHYYPCHNRHJS-UHFFFAOYSA-N
• XLogP: 20.53
• TPSA: 22.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1120.41
LogP ≤ 5	20.53
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 4-tert-butyl-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-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-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine?

The IUPAC name of 4-tert-butyl-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-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-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine (CID 164841996) is 4-tert-butyl-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-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-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine.

What is the SMILES notation for 4-tert-butyl-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-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-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine?

The canonical SMILES for 4-tert-butyl-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-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-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine is CC(C)(C)c1ccc(N(c2cc3c4c(c2)N2c5c(cc(C(C)(C)C)cc5C5(C)CCCCC25C)B4c2sc4cc5c(cc4c2N3c2ccc(C(C)(C)C)cc2-c2ccccc2)C(C)(C)CCC5(C)C)c2cccc3c2oc2ccccc23)cc1.

What is the InChIKey of 4-tert-butyl-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-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-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine?

The InChIKey is GQGHYYPCHNRHJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H82BN3OS/c1-72(2,3)48-30-33-51(34-31-48)80(62-28-23-27-54-53-26-19-20-29-65(53)83-70(54)62)52-43-63-67-64(44-52)82-69-59(77(14)36-21-22-37-78(77,82)15)41-50(74(7,8)9)42-60(69)79(67)71-68(56-45-57-58(46-66(56)84-71)76(12,13)39-38-75(57,10)11)81(63)61-35-32-49(73(4,5)6)40-55(61)47-24-17-16-18-25-47/h16-20,23-35,40-46H,21-22,36-39H2,1-15H3.

What are the key properties of 4-tert-butyl-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-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-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine?

4-tert-butyl-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-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-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine has a molecular weight of 1120.41 g/mol, XLogP of 20.53, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-(4-tert-butylphenyl)-19-(4-tert-butyl-2-phenylphenyl)-N-dibenzofuran-4-yl-7,12,24,24,27,27-hexamethyl-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-2,4,6(34),14,16,18(33),20(32),21,23(28),29-decaen-16-amine is sourced from PubChem (CID 164841996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).