9-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-15-[4-(3,5-ditert-butylphenyl)phenyl]-18-(2,6-dimethylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16(28),17,19,22(27),23,25-dodecaen-24-amine

C95H88BN3OS — CID 171579261

About 9-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-15-[4-(3,5-ditert-butylphenyl)phenyl]-18-(2,6-dimethylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16(28),17,19,22(27),23,25-dodecaen-24-amine

9-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-15-[4-(3,5-ditert-butylphenyl)phenyl]-18-(2,6-dimethylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16(28),17,19,22(27),23,25-dodecaen-24-amine (PubChem CID 171579261) has the molecular formula C95H88BN3OS and a molecular weight of 1330.65 g/mol. Its IUPAC name is 9-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-15-[4-(3,5-ditert-butylphenyl)phenyl]-18-(2,6-dimethylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16(28),17,19,22(27),23,25-dodecaen-24-amine.

Molecular Properties

• Compound Name: 9-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-15-[4-(3,5-ditert-butylphenyl)phenyl]-18-(2,6-dimethylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16(28),17,19,22(27),23,25-dodecaen-24-amine
• PubChem CID: 171579261
• Molecular Formula: C95H88BN3OS
• Molecular Weight: 1330.65 g/mol
• Exact Mass: 1329.67
• IUPAC Name: 9-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-15-[4-(3,5-ditert-butylphenyl)phenyl]-18-(2,6-dimethylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16(28),17,19,22(27),23,25-dodecaen-24-amine
• SMILES: Cc1cccc(C)c1-c1cc2c3c(c1)N(c1ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc1)c1c(sc4cc5ccc(C(C)(C)C)cc5cc14)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3cccc4c3oc3ccccc34)cc1N2c1ccc2c(c1)C1(CCCC1)c1ccccc1-2
• InChI: InChI=1S/C95H88BN3OS/c1-57-23-21-24-58(2)86(57)63-51-82-87-83(52-63)99(69-37-32-59(33-38-69)61-48-66(93(9,10)11)54-67(49-61)94(12,13)14)88-76-50-62-47-65(92(6,7)8)34-31-60(62)53-85(76)101-90(88)96(87)79-44-42-71(56-81(79)98(82)70-41-43-73-72-25-15-17-28-77(72)95(78(73)55-70)45-19-20-46-95)97(68-39-35-64(36-40-68)91(3,4)5)80-29-22-27-75-74-26-16-18-30-84(74)100-89(75)80/h15-18,21-44,47-56H,19-20,45-46H2,1-14H3
• InChIKey: GAIIZSIRABUHSU-UHFFFAOYSA-N
• XLogP: 25.49
• TPSA: 22.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1330.65
LogP ≤ 5	25.49
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 9-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-15-[4-(3,5-ditert-butylphenyl)phenyl]-18-(2,6-dimethylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16(28),17,19,22(27),23,25-dodecaen-24-amine?

The IUPAC name of 9-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-15-[4-(3,5-ditert-butylphenyl)phenyl]-18-(2,6-dimethylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16(28),17,19,22(27),23,25-dodecaen-24-amine (CID 171579261) is 9-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-15-[4-(3,5-ditert-butylphenyl)phenyl]-18-(2,6-dimethylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16(28),17,19,22(27),23,25-dodecaen-24-amine.

What is the SMILES notation for 9-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-15-[4-(3,5-ditert-butylphenyl)phenyl]-18-(2,6-dimethylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16(28),17,19,22(27),23,25-dodecaen-24-amine?

The canonical SMILES for 9-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-15-[4-(3,5-ditert-butylphenyl)phenyl]-18-(2,6-dimethylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16(28),17,19,22(27),23,25-dodecaen-24-amine is Cc1cccc(C)c1-c1cc2c3c(c1)N(c1ccc(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)cc1)c1c(sc4cc5ccc(C(C)(C)C)cc5cc14)B3c1ccc(N(c3ccc(C(C)(C)C)cc3)c3cccc4c3oc3ccccc34)cc1N2c1ccc2c(c1)C1(CCCC1)c1ccccc1-2.

What is the InChIKey of 9-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-15-[4-(3,5-ditert-butylphenyl)phenyl]-18-(2,6-dimethylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16(28),17,19,22(27),23,25-dodecaen-24-amine?

The InChIKey is GAIIZSIRABUHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C95H88BN3OS/c1-57-23-21-24-58(2)86(57)63-51-82-87-83(52-63)99(69-37-32-59(33-38-69)61-48-66(93(9,10)11)54-67(49-61)94(12,13)14)88-76-50-62-47-65(92(6,7)8)34-31-60(62)53-85(76)101-90(88)96(87)79-44-42-71(56-81(79)98(82)70-41-43-73-72-25-15-17-28-77(72)95(78(73)55-70)45-19-20-46-95)97(68-39-35-64(36-40-68)91(3,4)5)80-29-22-27-75-74-26-16-18-30-84(74)100-89(75)80/h15-18,21-44,47-56H,19-20,45-46H2,1-14H3.

What are the key properties of 9-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-15-[4-(3,5-ditert-butylphenyl)phenyl]-18-(2,6-dimethylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16(28),17,19,22(27),23,25-dodecaen-24-amine?

9-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-15-[4-(3,5-ditert-butylphenyl)phenyl]-18-(2,6-dimethylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16(28),17,19,22(27),23,25-dodecaen-24-amine has a molecular weight of 1330.65 g/mol, XLogP of 25.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-tert-butyl-N-(4-tert-butylphenyl)-N-dibenzofuran-4-yl-15-[4-(3,5-ditert-butylphenyl)phenyl]-18-(2,6-dimethylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-2'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4(13),5,7,9,11,16(28),17,19,22(27),23,25-dodecaen-24-amine is sourced from PubChem (CID 171579261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).