15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-18-dibenzofuran-4-yl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene

C86H63BN2OS2 — CID 176828515

About 15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-18-dibenzofuran-4-yl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene

15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-18-dibenzofuran-4-yl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene (PubChem CID 176828515) has the molecular formula C86H63BN2OS2 and a molecular weight of 1215.41 g/mol. Its IUPAC name is 15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-18-dibenzofuran-4-yl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene.

Molecular Properties

• Compound Name: 15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-18-dibenzofuran-4-yl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene
• PubChem CID: 176828515
• Molecular Formula: C86H63BN2OS2
• Molecular Weight: 1215.41 g/mol
• Exact Mass: 1214.45
• IUPAC Name: 15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-18-dibenzofuran-4-yl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene
• SMILES: CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc4c(cc3B3c5cc6sc7ccccc7c6cc5N(c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5ccccc5)c5cc(-c6cccc7c6oc6ccccc67)cc2c53)sc2ccccc24)c(-c2ccccc2)c1
• InChI: InChI=1S/C86H63BN2OS2/c1-85(2,3)57-44-64(52-26-11-7-12-27-52)82(65(45-57)53-28-13-8-14-29-53)88-72-48-68-61-35-20-23-40-77(61)91-79(68)50-70(72)87-71-51-80-69(62-36-21-24-41-78(62)92-80)49-73(71)89(75-43-56(42-74(88)81(75)87)59-37-25-38-63-60-34-19-22-39-76(60)90-84(59)63)83-66(54-30-15-9-16-31-54)46-58(86(4,5)6)47-67(83)55-32-17-10-18-33-55/h7-51H,1-6H3
• InChIKey: GCSNFJVUTHGEBE-UHFFFAOYSA-N
• XLogP: 23.33
• TPSA: 19.62 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1215.41
LogP ≤ 5	23.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-18-dibenzofuran-4-yl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene?

The IUPAC name of 15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-18-dibenzofuran-4-yl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene (CID 176828515) is 15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-18-dibenzofuran-4-yl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene.

What is the SMILES notation for 15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-18-dibenzofuran-4-yl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene?

The canonical SMILES for 15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-18-dibenzofuran-4-yl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene is CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc4c(cc3B3c5cc6sc7ccccc7c6cc5N(c5c(-c6ccccc6)cc(C(C)(C)C)cc5-c5ccccc5)c5cc(-c6cccc7c6oc6ccccc67)cc2c53)sc2ccccc24)c(-c2ccccc2)c1.

What is the InChIKey of 15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-18-dibenzofuran-4-yl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene?

The InChIKey is GCSNFJVUTHGEBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C86H63BN2OS2/c1-85(2,3)57-44-64(52-26-11-7-12-27-52)82(65(45-57)53-28-13-8-14-29-53)88-72-48-68-61-35-20-23-40-77(61)91-79(68)50-70(72)87-71-51-80-69(62-36-21-24-41-78(62)92-80)49-73(71)89(75-43-56(42-74(88)81(75)87)59-37-25-38-63-60-34-19-22-39-76(60)90-84(59)63)83-66(54-30-15-9-16-31-54)46-58(86(4,5)6)47-67(83)55-32-17-10-18-33-55/h7-51H,1-6H3.

What are the key properties of 15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-18-dibenzofuran-4-yl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene?

15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-18-dibenzofuran-4-yl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene has a molecular weight of 1215.41 g/mol, XLogP of 23.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 15,21-bis(4-tert-butyl-2,6-diphenylphenyl)-18-dibenzofuran-4-yl-5,31-dithia-15,21-diaza-1-boranonacyclo[18.14.1.02,14.04,12.06,11.016,35.022,34.024,32.025,30]pentatriaconta-2,4(12),6,8,10,13,16,18,20(35),22,24(32),25,27,29,33-pentadecaene is sourced from PubChem (CID 176828515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).