27-(4-tert-butylphenyl)-17,17-dimethylspiro[36-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene-9,9'-fluorene]

C62H45BN2S — CID 174128355

About 27-(4-tert-butylphenyl)-17,17-dimethylspiro[36-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene-9,9'-fluorene]

27-(4-tert-butylphenyl)-17,17-dimethylspiro[36-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene-9,9'-fluorene] (PubChem CID 174128355) has the molecular formula C62H45BN2S and a molecular weight of 860.94 g/mol. Its IUPAC name is 27-(4-tert-butylphenyl)-17,17-dimethylspiro[36-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene-9,9'-fluorene].

Molecular Properties

• Compound Name: 27-(4-tert-butylphenyl)-17,17-dimethylspiro[36-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene-9,9'-fluorene]
• PubChem CID: 174128355
• Molecular Formula: C62H45BN2S
• Molecular Weight: 860.94 g/mol
• Exact Mass: 860.34
• IUPAC Name: 27-(4-tert-butylphenyl)-17,17-dimethylspiro[36-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene-9,9'-fluorene]
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(c5c3B(c3ccc6sc7ccccc7c6c32)N2c3ccccc3C3(c6ccccc6-c6ccccc63)c3cccc-5c32)C(C)(C)c2ccccc2-4)cc1
• InChI: InChI=1S/C62H45BN2S/c1-60(2,3)36-29-31-37(32-30-36)64-51-35-43-40-19-6-10-22-44(40)61(4,5)56(43)55-42-21-16-26-48-58(42)65(63(57(51)55)49-33-34-53-54(59(49)64)41-20-9-15-28-52(41)66-53)50-27-14-13-25-47(50)62(48)45-23-11-7-17-38(45)39-18-8-12-24-46(39)62/h6-35H,1-5H3
• InChIKey: CQECTAMXIRDACG-UHFFFAOYSA-N
• XLogP: 15.04
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	860.94
LogP ≤ 5	15.04
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 27-(4-tert-butylphenyl)-17,17-dimethylspiro[36-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene-9,9'-fluorene]?

The IUPAC name of 27-(4-tert-butylphenyl)-17,17-dimethylspiro[36-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene-9,9'-fluorene] (CID 174128355) is 27-(4-tert-butylphenyl)-17,17-dimethylspiro[36-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene-9,9'-fluorene].

What is the SMILES notation for 27-(4-tert-butylphenyl)-17,17-dimethylspiro[36-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene-9,9'-fluorene]?

The canonical SMILES for 27-(4-tert-butylphenyl)-17,17-dimethylspiro[36-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene-9,9'-fluorene] is CC(C)(C)c1ccc(N2c3cc4c(c5c3B(c3ccc6sc7ccccc7c6c32)N2c3ccccc3C3(c6ccccc6-c6ccccc63)c3cccc-5c32)C(C)(C)c2ccccc2-4)cc1.

What is the InChIKey of 27-(4-tert-butylphenyl)-17,17-dimethylspiro[36-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene-9,9'-fluorene]?

The InChIKey is CQECTAMXIRDACG-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H45BN2S/c1-60(2,3)36-29-31-37(32-30-36)64-51-35-43-40-19-6-10-22-44(40)61(4,5)56(43)55-42-21-16-26-48-58(42)65(63(57(51)55)49-33-34-53-54(59(49)64)41-20-9-15-28-52(41)66-53)50-27-14-13-25-47(50)62(48)45-23-11-7-17-38(45)39-18-8-12-24-46(39)62/h6-35H,1-5H3.

What are the key properties of 27-(4-tert-butylphenyl)-17,17-dimethylspiro[36-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene-9,9'-fluorene]?

27-(4-tert-butylphenyl)-17,17-dimethylspiro[36-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene-9,9'-fluorene] has a molecular weight of 860.94 g/mol, XLogP of 15.04, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(4-tert-butylphenyl)-17,17-dimethylspiro[36-thia-2,27-diaza-1-boraundecacyclo[24.14.1.12,10.03,8.015,41.016,24.018,23.028,40.029,37.030,35.014,42]dotetraconta-3,5,7,10,12,14(42),15,18,20,22,24,26(41),28(40),29(37),30,32,34,38-octadecaene-9,9'-fluorene] is sourced from PubChem (CID 174128355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).