13-(4-tert-butyl-2-phenylphenyl)spiro[3-oxa-21-thia-13,24-diaza-31-sila-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene-31,5'-benzo[b][1]benzosilole]

C60H41BN2OSSi — CID 174129618

About 13-(4-tert-butyl-2-phenylphenyl)spiro[3-oxa-21-thia-13,24-diaza-31-sila-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene-31,5'-benzo[b][1]benzosilole]

13-(4-tert-butyl-2-phenylphenyl)spiro[3-oxa-21-thia-13,24-diaza-31-sila-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene-31,5'-benzo[b][1]benzosilole] (PubChem CID 174129618) has the molecular formula C60H41BN2OSSi and a molecular weight of 876.97 g/mol. Its IUPAC name is 13-(4-tert-butyl-2-phenylphenyl)spiro[3-oxa-21-thia-13,24-diaza-31-sila-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene-31,5'-benzo[b][1]benzosilole].

Molecular Properties

• Compound Name: 13-(4-tert-butyl-2-phenylphenyl)spiro[3-oxa-21-thia-13,24-diaza-31-sila-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene-31,5'-benzo[b][1]benzosilole]
• PubChem CID: 174129618
• Molecular Formula: C60H41BN2OSSi
• Molecular Weight: 876.97 g/mol
• Exact Mass: 876.28
• IUPAC Name: 13-(4-tert-butyl-2-phenylphenyl)spiro[3-oxa-21-thia-13,24-diaza-31-sila-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene-31,5'-benzo[b][1]benzosilole]
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(oc5ccccc54)c4c3B(c3sc5ccccc5c32)N2c3ccccc3[Si]3(c5ccccc5-c5ccccc53)c3cccc-4c32)c(-c2ccccc2)c1
• InChI: InChI=1S/C60H41BN2OSSi/c1-60(2,3)37-32-33-45(43(34-37)36-18-5-4-6-19-36)62-47-35-44-38-20-7-12-26-48(38)64-58(44)54-42-24-17-31-53-56(42)63(61(55(47)54)59-57(62)41-23-8-13-27-49(41)65-59)46-25-11-16-30-52(46)66(53)50-28-14-9-21-39(50)40-22-10-15-29-51(40)66/h4-35H,1-3H3
• InChIKey: SOXBBCKQOMHKBZ-UHFFFAOYSA-N
• XLogP: 12.14
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.97
LogP ≤ 5	12.14
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 13-(4-tert-butyl-2-phenylphenyl)spiro[3-oxa-21-thia-13,24-diaza-31-sila-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene-31,5'-benzo[b][1]benzosilole]?

The IUPAC name of 13-(4-tert-butyl-2-phenylphenyl)spiro[3-oxa-21-thia-13,24-diaza-31-sila-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene-31,5'-benzo[b][1]benzosilole] (CID 174129618) is 13-(4-tert-butyl-2-phenylphenyl)spiro[3-oxa-21-thia-13,24-diaza-31-sila-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene-31,5'-benzo[b][1]benzosilole].

What is the SMILES notation for 13-(4-tert-butyl-2-phenylphenyl)spiro[3-oxa-21-thia-13,24-diaza-31-sila-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene-31,5'-benzo[b][1]benzosilole]?

The canonical SMILES for 13-(4-tert-butyl-2-phenylphenyl)spiro[3-oxa-21-thia-13,24-diaza-31-sila-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene-31,5'-benzo[b][1]benzosilole] is CC(C)(C)c1ccc(N2c3cc4c(oc5ccccc54)c4c3B(c3sc5ccccc5c32)N2c3ccccc3[Si]3(c5ccccc5-c5ccccc53)c3cccc-4c32)c(-c2ccccc2)c1.

What is the InChIKey of 13-(4-tert-butyl-2-phenylphenyl)spiro[3-oxa-21-thia-13,24-diaza-31-sila-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene-31,5'-benzo[b][1]benzosilole]?

The InChIKey is SOXBBCKQOMHKBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41BN2OSSi/c1-60(2,3)37-32-33-45(43(34-37)36-18-5-4-6-19-36)62-47-35-44-38-20-7-12-26-48(38)64-58(44)54-42-24-17-31-53-56(42)63(61(55(47)54)59-57(62)41-23-8-13-27-49(41)65-59)46-25-11-16-30-52(46)66(53)50-28-14-9-21-39(50)40-22-10-15-29-51(40)66/h4-35H,1-3H3.

What are the key properties of 13-(4-tert-butyl-2-phenylphenyl)spiro[3-oxa-21-thia-13,24-diaza-31-sila-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene-31,5'-benzo[b][1]benzosilole]?

13-(4-tert-butyl-2-phenylphenyl)spiro[3-oxa-21-thia-13,24-diaza-31-sila-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene-31,5'-benzo[b][1]benzosilole] has a molecular weight of 876.97 g/mol, XLogP of 12.14, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-tert-butyl-2-phenylphenyl)spiro[3-oxa-21-thia-13,24-diaza-31-sila-23-boradecacyclo[21.13.1.124,32.02,10.04,9.012,37.014,22.015,20.025,30.036,38]octatriaconta-1,4,6,8,10,12(37),14(22),15,17,19,25,27,29,32,34,36(38)-hexadecaene-31,5'-benzo[b][1]benzosilole] is sourced from PubChem (CID 174129618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).