N-(4-butylphenyl)-N-phenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[30-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23(31),24,26,28-pentadecaene-7,9'-fluorene]-17-amine

C73H60BN3S — CID 174135296

About N-(4-butylphenyl)-N-phenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[30-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23(31),24,26,28-pentadecaene-7,9'-fluorene]-17-amine

N-(4-butylphenyl)-N-phenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[30-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23(31),24,26,28-pentadecaene-7,9'-fluorene]-17-amine (PubChem CID 174135296) has the molecular formula C73H60BN3S and a molecular weight of 1022.18 g/mol. Its IUPAC name is N-(4-butylphenyl)-N-phenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[30-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23(31),24,26,28-pentadecaene-7,9'-fluorene]-17-amine.

Molecular Properties

• Compound Name: N-(4-butylphenyl)-N-phenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[30-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23(31),24,26,28-pentadecaene-7,9'-fluorene]-17-amine
• PubChem CID: 174135296
• Molecular Formula: C73H60BN3S
• Molecular Weight: 1022.18 g/mol
• Exact Mass: 1021.46
• IUPAC Name: N-(4-butylphenyl)-N-phenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[30-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23(31),24,26,28-pentadecaene-7,9'-fluorene]-17-amine
• SMILES: CCCCc1ccc(N(c2ccccc2)c2cc3c4c(c2)N2c5ccccc5C5(c6ccccc6-c6ccccc65)c5cccc(c52)B4N(c2ccc4c(c2)C(C)(C)CCC4(C)C)c2c-3ccc3c2sc2ccccc23)cc1
• InChI: InChI=1S/C73H60BN3S/c1-6-7-20-46-33-35-48(36-34-46)75(47-21-9-8-10-22-47)50-43-56-54-38-39-55-53-25-13-18-32-66(53)78-70(55)68(54)77(49-37-40-59-62(44-49)72(4,5)42-41-71(59,2)3)74-63-30-19-29-61-69(63)76(65(45-50)67(56)74)64-31-17-16-28-60(64)73(61)57-26-14-11-23-51(57)52-24-12-15-27-58(52)73/h8-19,21-40,43-45H,6-7,20,41-42H2,1-5H3
• InChIKey: SJIWRFCZXMLAFB-UHFFFAOYSA-N
• XLogP: 18.60
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1022.18
LogP ≤ 5	18.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-butylphenyl)-N-phenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[30-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23(31),24,26,28-pentadecaene-7,9'-fluorene]-17-amine?

The IUPAC name of N-(4-butylphenyl)-N-phenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[30-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23(31),24,26,28-pentadecaene-7,9'-fluorene]-17-amine (CID 174135296) is N-(4-butylphenyl)-N-phenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[30-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23(31),24,26,28-pentadecaene-7,9'-fluorene]-17-amine.

What is the SMILES notation for N-(4-butylphenyl)-N-phenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[30-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23(31),24,26,28-pentadecaene-7,9'-fluorene]-17-amine?

The canonical SMILES for N-(4-butylphenyl)-N-phenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[30-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23(31),24,26,28-pentadecaene-7,9'-fluorene]-17-amine is CCCCc1ccc(N(c2ccccc2)c2cc3c4c(c2)N2c5ccccc5C5(c6ccccc6-c6ccccc65)c5cccc(c52)B4N(c2ccc4c(c2)C(C)(C)CCC4(C)C)c2c-3ccc3c2sc2ccccc23)cc1.

What is the InChIKey of N-(4-butylphenyl)-N-phenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[30-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23(31),24,26,28-pentadecaene-7,9'-fluorene]-17-amine?

The InChIKey is SJIWRFCZXMLAFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C73H60BN3S/c1-6-7-20-46-33-35-48(36-34-46)75(47-21-9-8-10-22-47)50-43-56-54-38-39-55-53-25-13-18-32-66(53)78-70(55)68(54)77(49-37-40-59-62(44-49)72(4,5)42-41-71(59,2)3)74-63-30-19-29-61-69(63)76(65(45-50)67(56)74)64-31-17-16-28-60(64)73(61)57-26-14-11-23-51(57)52-24-12-15-27-58(52)73/h8-19,21-40,43-45H,6-7,20,41-42H2,1-5H3.

What are the key properties of N-(4-butylphenyl)-N-phenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[30-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23(31),24,26,28-pentadecaene-7,9'-fluorene]-17-amine?

N-(4-butylphenyl)-N-phenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[30-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23(31),24,26,28-pentadecaene-7,9'-fluorene]-17-amine has a molecular weight of 1022.18 g/mol, XLogP of 18.60, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-butylphenyl)-N-phenyl-33-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)spiro[30-thia-14,33-diaza-1-boranonacyclo[17.14.1.12,6.08,13.015,34.020,32.023,31.024,29.014,35]pentatriaconta-2(35),3,5,8,10,12,15,17,19(34),20(32),21,23(31),24,26,28-pentadecaene-7,9'-fluorene]-17-amine is sourced from PubChem (CID 174135296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).