17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)spiro[31-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),25,27,29-pentadecaene-9,9'-fluorene]

C63H49BN2S — CID 174123985

About 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)spiro[31-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),25,27,29-pentadecaene-9,9'-fluorene]

17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)spiro[31-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),25,27,29-pentadecaene-9,9'-fluorene] (PubChem CID 174123985) has the molecular formula C63H49BN2S and a molecular weight of 876.98 g/mol. Its IUPAC name is 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)spiro[31-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),25,27,29-pentadecaene-9,9'-fluorene].

Molecular Properties

• Compound Name: 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)spiro[31-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),25,27,29-pentadecaene-9,9'-fluorene]
• PubChem CID: 174123985
• Molecular Formula: C63H49BN2S
• Molecular Weight: 876.98 g/mol
• Exact Mass: 876.37
• IUPAC Name: 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)spiro[31-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),25,27,29-pentadecaene-9,9'-fluorene]
• SMILES: CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3c2ccc2c3sc3ccccc32)N2c3ccccc3C3(c5ccccc5-c5ccccc53)c3cccc-4c32)c(-c2ccccc2)c1
• InChI: InChI=1S/C63H49BN2S/c1-61(2,3)39-31-33-52(46(35-39)38-19-8-7-9-20-38)65-54-34-32-45-43-23-12-17-30-56(43)67-60(45)58(54)64-57-47(36-40(37-55(57)65)62(4,5)6)44-24-18-28-51-59(44)66(64)53-29-16-15-27-50(53)63(51)48-25-13-10-21-41(48)42-22-11-14-26-49(42)63/h7-37H,1-6H3
• InChIKey: WJFIQNIUNJDXEL-UHFFFAOYSA-N
• XLogP: 15.70
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.98
LogP ≤ 5	15.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)spiro[31-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),25,27,29-pentadecaene-9,9'-fluorene]?

The IUPAC name of 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)spiro[31-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),25,27,29-pentadecaene-9,9'-fluorene] (CID 174123985) is 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)spiro[31-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),25,27,29-pentadecaene-9,9'-fluorene].

What is the SMILES notation for 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)spiro[31-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),25,27,29-pentadecaene-9,9'-fluorene]?

The canonical SMILES for 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)spiro[31-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),25,27,29-pentadecaene-9,9'-fluorene] is CC(C)(C)c1ccc(N2c3cc(C(C)(C)C)cc4c3B(c3c2ccc2c3sc3ccccc32)N2c3ccccc3C3(c5ccccc5-c5ccccc53)c3cccc-4c32)c(-c2ccccc2)c1.

What is the InChIKey of 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)spiro[31-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),25,27,29-pentadecaene-9,9'-fluorene]?

The InChIKey is WJFIQNIUNJDXEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H49BN2S/c1-61(2,3)39-31-33-52(46(35-39)38-19-8-7-9-20-38)65-54-34-32-45-43-23-12-17-30-56(43)67-60(45)58(54)64-57-47(36-40(37-55(57)65)62(4,5)6)44-24-18-28-51-59(44)66(64)53-29-16-15-27-50(53)63(51)48-25-13-10-21-41(48)42-22-11-14-26-49(42)63/h7-37H,1-6H3.

What are the key properties of 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)spiro[31-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),25,27,29-pentadecaene-9,9'-fluorene]?

17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)spiro[31-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),25,27,29-pentadecaene-9,9'-fluorene] has a molecular weight of 876.98 g/mol, XLogP of 15.70, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-tert-butyl-20-(4-tert-butyl-2-phenylphenyl)spiro[31-thia-2,20-diaza-1-boranonacyclo[17.14.1.12,10.03,8.015,34.021,33.024,32.025,30.014,35]pentatriaconta-3,5,7,10,12,14(35),15(34),16,18,21(33),22,24(32),25,27,29-pentadecaene-9,9'-fluorene] is sourced from PubChem (CID 174123985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).