6,24-di(propan-2-yl)-12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),5,7,10,13,15,17(29),19,21(26),22,24,27-tridecaene

C68H49BN2 — CID 171751010

About 6,24-di(propan-2-yl)-12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),5,7,10,13,15,17(29),19,21(26),22,24,27-tridecaene

6,24-di(propan-2-yl)-12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),5,7,10,13,15,17(29),19,21(26),22,24,27-tridecaene (PubChem CID 171751010) has the molecular formula C68H49BN2 and a molecular weight of 904.97 g/mol. Its IUPAC name is 6,24-di(propan-2-yl)-12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),5,7,10,13,15,17(29),19,21(26),22,24,27-tridecaene.

Molecular Properties

• Compound Name: 6,24-di(propan-2-yl)-12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),5,7,10,13,15,17(29),19,21(26),22,24,27-tridecaene
• PubChem CID: 171751010
• Molecular Formula: C68H49BN2
• Molecular Weight: 904.97 g/mol
• Exact Mass: 904.40
• IUPAC Name: 6,24-di(propan-2-yl)-12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),5,7,10,13,15,17(29),19,21(26),22,24,27-tridecaene
• SMILES: CC(C)c1ccc2cc3c(cc2c1)B1c2cc4cc(C(C)C)ccc4cc2N(c2cccc4c5ccccc5c5ccccc5c24)c2cccc(c21)N3c1ccc2c3ccccc3c3ccccc3c2c1
• InChI: InChI=1S/C68H49BN2/c1-40(2)42-27-29-44-37-65-60(35-46(44)33-42)69-61-36-47-34-43(41(3)4)28-30-45(47)38-66(61)71(62-24-13-23-58-54-19-9-7-18-52(54)53-20-11-12-22-57(53)67(58)62)64-26-14-25-63(68(64)69)70(65)48-31-32-56-51-17-6-5-15-49(51)50-16-8-10-21-55(50)59(56)39-48/h5-41H,1-4H3
• InChIKey: UDEYJGDAEHPDKS-UHFFFAOYSA-N
• XLogP: 17.24
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.97
LogP ≤ 5	17.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6,24-di(propan-2-yl)-12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),5,7,10,13,15,17(29),19,21(26),22,24,27-tridecaene?

The IUPAC name of 6,24-di(propan-2-yl)-12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),5,7,10,13,15,17(29),19,21(26),22,24,27-tridecaene (CID 171751010) is 6,24-di(propan-2-yl)-12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),5,7,10,13,15,17(29),19,21(26),22,24,27-tridecaene.

What is the SMILES notation for 6,24-di(propan-2-yl)-12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),5,7,10,13,15,17(29),19,21(26),22,24,27-tridecaene?

The canonical SMILES for 6,24-di(propan-2-yl)-12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),5,7,10,13,15,17(29),19,21(26),22,24,27-tridecaene is CC(C)c1ccc2cc3c(cc2c1)B1c2cc4cc(C(C)C)ccc4cc2N(c2cccc4c5ccccc5c5ccccc5c24)c2cccc(c21)N3c1ccc2c3ccccc3c3ccccc3c2c1.

What is the InChIKey of 6,24-di(propan-2-yl)-12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),5,7,10,13,15,17(29),19,21(26),22,24,27-tridecaene?

The InChIKey is UDEYJGDAEHPDKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H49BN2/c1-40(2)42-27-29-44-37-65-60(35-46(44)33-42)69-61-36-47-34-43(41(3)4)28-30-45(47)38-66(61)71(62-24-13-23-58-54-19-9-7-18-52(54)53-20-11-12-22-57(53)67(58)62)64-26-14-25-63(68(64)69)70(65)48-31-32-56-51-17-6-5-15-49(51)50-16-8-10-21-55(50)59(56)39-48/h5-41H,1-4H3.

What are the key properties of 6,24-di(propan-2-yl)-12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),5,7,10,13,15,17(29),19,21(26),22,24,27-tridecaene?

6,24-di(propan-2-yl)-12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),5,7,10,13,15,17(29),19,21(26),22,24,27-tridecaene has a molecular weight of 904.97 g/mol, XLogP of 17.24, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6,24-di(propan-2-yl)-12-triphenylen-1-yl-18-triphenylen-2-yl-12,18-diaza-1-boraheptacyclo[15.11.1.02,11.04,9.013,29.019,28.021,26]nonacosa-2,4(9),5,7,10,13,15,17(29),19,21(26),22,24,27-tridecaene is sourced from PubChem (CID 171751010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).