19-(4-tert-butyl-2-phenylphenyl)-16-methylspiro[13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20(32),21(29),22,24,26,30-pentadecaene-28,9'-thioxanthene]

C60H43BN2S — CID 176650761

About 19-(4-tert-butyl-2-phenylphenyl)-16-methylspiro[13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20(32),21(29),22,24,26,30-pentadecaene-28,9'-thioxanthene]

19-(4-tert-butyl-2-phenylphenyl)-16-methylspiro[13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20(32),21(29),22,24,26,30-pentadecaene-28,9'-thioxanthene] (PubChem CID 176650761) has the molecular formula C60H43BN2S and a molecular weight of 834.90 g/mol. Its IUPAC name is 19-(4-tert-butyl-2-phenylphenyl)-16-methylspiro[13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20(32),21(29),22,24,26,30-pentadecaene-28,9'-thioxanthene].

Molecular Properties

• Compound Name: 19-(4-tert-butyl-2-phenylphenyl)-16-methylspiro[13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20(32),21(29),22,24,26,30-pentadecaene-28,9'-thioxanthene]
• PubChem CID: 176650761
• Molecular Formula: C60H43BN2S
• Molecular Weight: 834.90 g/mol
• Exact Mass: 834.32
• IUPAC Name: 19-(4-tert-butyl-2-phenylphenyl)-16-methylspiro[13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20(32),21(29),22,24,26,30-pentadecaene-28,9'-thioxanthene]
• SMILES: Cc1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1ccc3c(c1N2c1ccc(C(C)(C)C)cc1-c1ccccc1)-c1ccccc1C31c2ccccc2Sc2ccccc21
• InChI: InChI=1S/C60H43BN2S/c1-36-33-51-56-52(34-36)63(50-32-29-38(59(2,3)4)35-42(50)37-17-6-5-7-18-37)58-48(61(56)47-25-16-21-40-39-19-9-13-26-49(39)62(51)57(40)47)31-30-46-55(58)41-20-8-10-22-43(41)60(46)44-23-11-14-27-53(44)64-54-28-15-12-24-45(54)60/h5-35H,1-4H3
• InChIKey: PIYRHPVUVRKVAK-UHFFFAOYSA-N
• XLogP: 13.50
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	834.90
LogP ≤ 5	13.50
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 19-(4-tert-butyl-2-phenylphenyl)-16-methylspiro[13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20(32),21(29),22,24,26,30-pentadecaene-28,9'-thioxanthene]?

The IUPAC name of 19-(4-tert-butyl-2-phenylphenyl)-16-methylspiro[13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20(32),21(29),22,24,26,30-pentadecaene-28,9'-thioxanthene] (CID 176650761) is 19-(4-tert-butyl-2-phenylphenyl)-16-methylspiro[13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20(32),21(29),22,24,26,30-pentadecaene-28,9'-thioxanthene].

What is the SMILES notation for 19-(4-tert-butyl-2-phenylphenyl)-16-methylspiro[13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20(32),21(29),22,24,26,30-pentadecaene-28,9'-thioxanthene]?

The canonical SMILES for 19-(4-tert-butyl-2-phenylphenyl)-16-methylspiro[13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20(32),21(29),22,24,26,30-pentadecaene-28,9'-thioxanthene] is Cc1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1ccc3c(c1N2c1ccc(C(C)(C)C)cc1-c1ccccc1)-c1ccccc1C31c2ccccc2Sc2ccccc21.

What is the InChIKey of 19-(4-tert-butyl-2-phenylphenyl)-16-methylspiro[13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20(32),21(29),22,24,26,30-pentadecaene-28,9'-thioxanthene]?

The InChIKey is PIYRHPVUVRKVAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H43BN2S/c1-36-33-51-56-52(34-36)63(50-32-29-38(59(2,3)4)35-42(50)37-17-6-5-7-18-37)58-48(61(56)47-25-16-21-40-39-19-9-13-26-49(39)62(51)57(40)47)31-30-46-55(58)41-20-8-10-22-43(41)60(46)44-23-11-14-27-53(44)64-54-28-15-12-24-45(54)60/h5-35H,1-4H3.

What are the key properties of 19-(4-tert-butyl-2-phenylphenyl)-16-methylspiro[13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20(32),21(29),22,24,26,30-pentadecaene-28,9'-thioxanthene]?

19-(4-tert-butyl-2-phenylphenyl)-16-methylspiro[13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20(32),21(29),22,24,26,30-pentadecaene-28,9'-thioxanthene] has a molecular weight of 834.90 g/mol, XLogP of 13.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 19-(4-tert-butyl-2-phenylphenyl)-16-methylspiro[13,19-diaza-1-boranonacyclo[16.14.1.12,6.07,12.014,33.020,32.021,29.022,27.013,34]tetratriaconta-2(34),3,5,7,9,11,14(33),15,17,20(32),21(29),22,24,26,30-pentadecaene-28,9'-thioxanthene] is sourced from PubChem (CID 176650761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).