3',7',9,14,27,30-hexa(propan-2-yl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole]

C60H59BN2Si — CID 177290040

About 3',7',9,14,27,30-hexa(propan-2-yl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole]

3',7',9,14,27,30-hexa(propan-2-yl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole] (PubChem CID 177290040) has the molecular formula C60H59BN2Si and a molecular weight of 847.04 g/mol. Its IUPAC name is 3',7',9,14,27,30-hexa(propan-2-yl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole].

Molecular Properties

• Compound Name: 3',7',9,14,27,30-hexa(propan-2-yl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole]
• PubChem CID: 177290040
• Molecular Formula: C60H59BN2Si
• Molecular Weight: 847.04 g/mol
• Exact Mass: 846.45
• IUPAC Name: 3',7',9,14,27,30-hexa(propan-2-yl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole]
• SMILES: CC(C)c1ccc2c(c1)[Si]1(c3cc(C(C)C)ccc3-2)c2ccc3c4c2-n2c5c(cc(C(C)C)cc5c5cc(C(C)C)cc1c52)B4c1ccc(C(C)C)c2c4c(C(C)C)cccc4n-3c12
• InChI: InChI=1S/C60H59BN2Si/c1-30(2)36-16-18-42-43-19-17-37(31(3)4)28-52(43)64(51(42)27-36)50-23-22-49-56-60(50)63-57-44(45-25-39(33(7)8)29-53(64)58(45)63)24-38(32(5)6)26-47(57)61(56)46-21-20-41(35(11)12)55-54-40(34(9)10)14-13-15-48(54)62(49)59(46)55/h13-35H,1-12H3
• InChIKey: KSZHNULNQOGWDC-UHFFFAOYSA-N
• XLogP: 11.44
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.04
LogP ≤ 5	11.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3',7',9,14,27,30-hexa(propan-2-yl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole]?

The IUPAC name of 3',7',9,14,27,30-hexa(propan-2-yl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole] (CID 177290040) is 3',7',9,14,27,30-hexa(propan-2-yl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole].

What is the SMILES notation for 3',7',9,14,27,30-hexa(propan-2-yl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole]?

The canonical SMILES for 3',7',9,14,27,30-hexa(propan-2-yl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole] is CC(C)c1ccc2c(c1)[Si]1(c3cc(C(C)C)ccc3-2)c2ccc3c4c2-n2c5c(cc(C(C)C)cc5c5cc(C(C)C)cc1c52)B4c1ccc(C(C)C)c2c4c(C(C)C)cccc4n-3c12.

What is the InChIKey of 3',7',9,14,27,30-hexa(propan-2-yl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole]?

The InChIKey is KSZHNULNQOGWDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H59BN2Si/c1-30(2)36-16-18-42-43-19-17-37(31(3)4)28-52(43)64(51(42)27-36)50-23-22-49-56-60(50)63-57-44(45-25-39(33(7)8)29-53(64)58(45)63)24-38(32(5)6)26-47(57)61(56)46-21-20-41(35(11)12)55-54-40(34(9)10)14-13-15-48(54)62(49)59(46)55/h13-35H,1-12H3.

What are the key properties of 3',7',9,14,27,30-hexa(propan-2-yl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole]?

3',7',9,14,27,30-hexa(propan-2-yl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole] has a molecular weight of 847.04 g/mol, XLogP of 11.44, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3',7',9,14,27,30-hexa(propan-2-yl)spiro[5,22-diaza-17-sila-2-boradecacyclo[20.10.1.15,12.02,7.03,21.04,18.06,11.023,28.029,33.016,34]tetratriaconta-1(33),3(21),4(18),6(11),7,9,12(34),13,15,19,23,25,27,29,31-pentadecaene-17,5'-benzo[b][1]benzosilole] is sourced from PubChem (CID 177290040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).