N-(4-tert-butylphenyl)-18-cyclohexyl-15-dibenzofuran-4-yl-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-4'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine

C85H78BN3OS — CID 171579496

About N-(4-tert-butylphenyl)-18-cyclohexyl-15-dibenzofuran-4-yl-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-4'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine

N-(4-tert-butylphenyl)-18-cyclohexyl-15-dibenzofuran-4-yl-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-4'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine (PubChem CID 171579496) has the molecular formula C85H78BN3OS and a molecular weight of 1200.46 g/mol. Its IUPAC name is N-(4-tert-butylphenyl)-18-cyclohexyl-15-dibenzofuran-4-yl-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-4'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine.

Molecular Properties

• Compound Name: N-(4-tert-butylphenyl)-18-cyclohexyl-15-dibenzofuran-4-yl-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-4'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine
• PubChem CID: 171579496
• Molecular Formula: C85H78BN3OS
• Molecular Weight: 1200.46 g/mol
• Exact Mass: 1199.60
• IUPAC Name: N-(4-tert-butylphenyl)-18-cyclohexyl-15-dibenzofuran-4-yl-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-4'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc3c(c2)N(c2cccc4c2-c2ccccc2C42CCCC2)c2cc(C4CCCCC4)cc4c2B3c2sc3cc5c(cc3c2N4c2cccc3c2oc2ccccc23)C(C)(C)CCC5(C)C)c2ccccc2-c2ccccc2)cc1
• InChI: InChI=1S/C85H78BN3OS/c1-82(2,3)56-38-40-57(41-39-56)87(69-34-18-15-28-59(69)54-26-12-9-13-27-54)58-42-43-68-72(50-58)88(70-35-23-33-65-77(70)62-30-14-17-32-64(62)85(65)44-20-21-45-85)73-48-55(53-24-10-8-11-25-53)49-74-78(73)86(68)81-79(63-51-66-67(52-76(63)91-81)84(6,7)47-46-83(66,4)5)89(74)71-36-22-31-61-60-29-16-19-37-75(60)90-80(61)71/h9,12-19,22-23,26-43,48-53H,8,10-11,20-21,24-25,44-47H2,1-7H3
• InChIKey: UBYNMVZMBZYSPF-UHFFFAOYSA-N
• XLogP: 22.55
• TPSA: 22.86 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1200.46
LogP ≤ 5	22.55
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 N-(4-tert-butylphenyl)-18-cyclohexyl-15-dibenzofuran-4-yl-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-4'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine?

The IUPAC name of N-(4-tert-butylphenyl)-18-cyclohexyl-15-dibenzofuran-4-yl-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-4'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine (CID 171579496) is N-(4-tert-butylphenyl)-18-cyclohexyl-15-dibenzofuran-4-yl-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-4'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine.

What is the SMILES notation for N-(4-tert-butylphenyl)-18-cyclohexyl-15-dibenzofuran-4-yl-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-4'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine?

The canonical SMILES for N-(4-tert-butylphenyl)-18-cyclohexyl-15-dibenzofuran-4-yl-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-4'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine is CC(C)(C)c1ccc(N(c2ccc3c(c2)N(c2cccc4c2-c2ccccc2C42CCCC2)c2cc(C4CCCCC4)cc4c2B3c2sc3cc5c(cc3c2N4c2cccc3c2oc2ccccc23)C(C)(C)CCC5(C)C)c2ccccc2-c2ccccc2)cc1.

What is the InChIKey of N-(4-tert-butylphenyl)-18-cyclohexyl-15-dibenzofuran-4-yl-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-4'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine?

The InChIKey is UBYNMVZMBZYSPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H78BN3OS/c1-82(2,3)56-38-40-57(41-39-56)87(69-34-18-15-28-59(69)54-26-12-9-13-27-54)58-42-43-68-72(50-58)88(70-35-23-33-65-77(70)62-30-14-17-32-64(62)85(65)44-20-21-45-85)73-48-55(53-24-10-8-11-25-53)49-74-78(73)86(68)81-79(63-51-66-67(52-76(63)91-81)84(6,7)47-46-83(66,4)5)89(74)71-36-22-31-61-60-29-16-19-37-75(60)90-80(61)71/h9,12-19,22-23,26-43,48-53H,8,10-11,20-21,24-25,44-47H2,1-7H3.

What are the key properties of N-(4-tert-butylphenyl)-18-cyclohexyl-15-dibenzofuran-4-yl-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-4'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine?

N-(4-tert-butylphenyl)-18-cyclohexyl-15-dibenzofuran-4-yl-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-4'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine has a molecular weight of 1200.46 g/mol, XLogP of 22.55, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-tert-butylphenyl)-18-cyclohexyl-15-dibenzofuran-4-yl-7,7,10,10-tetramethyl-N-(2-phenylphenyl)-21-spiro[cyclopentane-1,9'-fluorene]-4'-yl-3-thia-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.04,13.06,11.020,28.022,27]octacosa-2(14),4,6(11),12,16,18,20(28),22(27),23,25-decaen-24-amine is sourced from PubChem (CID 171579496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).