15,21-di(dibenzofuran-1-yl)-18-(9-phenylcarbazol-2-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

C72H40BN3O2S2 — CID 176828475

About 15,21-di(dibenzofuran-1-yl)-18-(9-phenylcarbazol-2-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-di(dibenzofuran-1-yl)-18-(9-phenylcarbazol-2-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 176828475) has the molecular formula C72H40BN3O2S2 and a molecular weight of 1054.08 g/mol. Its IUPAC name is 15,21-di(dibenzofuran-1-yl)-18-(9-phenylcarbazol-2-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-di(dibenzofuran-1-yl)-18-(9-phenylcarbazol-2-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: 176828475
• Molecular Formula: C72H40BN3O2S2
• Molecular Weight: 1054.08 g/mol
• Exact Mass: 1053.27
• IUPAC Name: 15,21-di(dibenzofuran-1-yl)-18-(9-phenylcarbazol-2-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: c1ccc(-n2c3ccccc3c3ccc(-c4cc5c6c(c4)N(c4cccc7oc8ccccc8c47)c4cc7c(cc4B6c4cc6sc8ccccc8c6cc4N5c4cccc5oc6ccccc6c45)sc4ccccc47)cc32)cc1
• InChI: InChI=1S/C72H40BN3O2S2/c1-2-16-43(17-3-1)74-54-23-9-4-18-44(54)45-33-32-41(34-57(45)74)42-35-60-72-61(36-42)76(56-25-15-29-65-71(56)49-22-6-11-27-63(49)78-65)59-38-51-47-20-8-13-31-67(47)80-69(51)40-53(59)73(72)52-39-68-50(46-19-7-12-30-66(46)79-68)37-58(52)75(60)55-24-14-28-64-70(55)48-21-5-10-26-62(48)77-64/h1-40H
• InChIKey: RJWAKHABSHETAL-UHFFFAOYSA-N
• XLogP: 19.07
• TPSA: 37.69 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.08
LogP ≤ 5	19.07
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 15,21-di(dibenzofuran-1-yl)-18-(9-phenylcarbazol-2-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-di(dibenzofuran-1-yl)-18-(9-phenylcarbazol-2-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 176828475) is 15,21-di(dibenzofuran-1-yl)-18-(9-phenylcarbazol-2-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-di(dibenzofuran-1-yl)-18-(9-phenylcarbazol-2-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-di(dibenzofuran-1-yl)-18-(9-phenylcarbazol-2-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 c1ccc(-n2c3ccccc3c3ccc(-c4cc5c6c(c4)N(c4cccc7oc8ccccc8c47)c4cc7c(cc4B6c4cc6sc8ccccc8c6cc4N5c4cccc5oc6ccccc6c45)sc4ccccc47)cc32)cc1.

What is the InChIKey of 15,21-di(dibenzofuran-1-yl)-18-(9-phenylcarbazol-2-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 RJWAKHABSHETAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H40BN3O2S2/c1-2-16-43(17-3-1)74-54-23-9-4-18-44(54)45-33-32-41(34-57(45)74)42-35-60-72-61(36-42)76(56-25-15-29-65-71(56)49-22-6-11-27-63(49)78-65)59-38-51-47-20-8-13-31-67(47)80-69(51)40-53(59)73(72)52-39-68-50(46-19-7-12-30-66(46)79-68)37-58(52)75(60)55-24-14-28-64-70(55)48-21-5-10-26-62(48)77-64/h1-40H.

What are the key properties of 15,21-di(dibenzofuran-1-yl)-18-(9-phenylcarbazol-2-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-di(dibenzofuran-1-yl)-18-(9-phenylcarbazol-2-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 1054.08 g/mol, XLogP of 19.07, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15,21-di(dibenzofuran-1-yl)-18-(9-phenylcarbazol-2-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 176828475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).