5,23-di(propan-2-yl)-11,17-di(triphenylen-1-yl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene

C64H45BN2S2 — CID 171751323

About 5,23-di(propan-2-yl)-11,17-di(triphenylen-1-yl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene

5,23-di(propan-2-yl)-11,17-di(triphenylen-1-yl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene (PubChem CID 171751323) has the molecular formula C64H45BN2S2 and a molecular weight of 917.02 g/mol. Its IUPAC name is 5,23-di(propan-2-yl)-11,17-di(triphenylen-1-yl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene.

Molecular Properties

• Compound Name: 5,23-di(propan-2-yl)-11,17-di(triphenylen-1-yl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene
• PubChem CID: 171751323
• Molecular Formula: C64H45BN2S2
• Molecular Weight: 917.02 g/mol
• Exact Mass: 916.31
• IUPAC Name: 5,23-di(propan-2-yl)-11,17-di(triphenylen-1-yl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene
• SMILES: CC(C)c1ccc2sc3c(c2c1)B1c2c(cccc2N(c2cccc4c5ccccc5c5ccccc5c24)c2sc4ccc(C(C)C)cc4c21)N3c1cccc2c3ccccc3c3ccccc3c12
• InChI: InChI=1S/C64H45BN2S2/c1-36(2)38-30-32-56-50(34-38)60-63(68-56)66(52-26-13-24-48-44-18-7-5-16-40(44)42-20-9-11-22-46(42)58(48)52)54-28-15-29-55-62(54)65(60)61-51-35-39(37(3)4)31-33-57(51)69-64(61)67(55)53-27-14-25-49-45-19-8-6-17-41(45)43-21-10-12-23-47(43)59(49)53/h5-37H,1-4H3
• InChIKey: QNZWHBYHLQZRJE-UHFFFAOYSA-N
• XLogP: 17.36
• TPSA: 6.48 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	917.02
LogP ≤ 5	17.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 5,23-di(propan-2-yl)-11,17-di(triphenylen-1-yl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene?

The IUPAC name of 5,23-di(propan-2-yl)-11,17-di(triphenylen-1-yl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene (CID 171751323) is 5,23-di(propan-2-yl)-11,17-di(triphenylen-1-yl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene.

What is the SMILES notation for 5,23-di(propan-2-yl)-11,17-di(triphenylen-1-yl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene?

The canonical SMILES for 5,23-di(propan-2-yl)-11,17-di(triphenylen-1-yl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene is CC(C)c1ccc2sc3c(c2c1)B1c2c(cccc2N(c2cccc4c5ccccc5c5ccccc5c24)c2sc4ccc(C(C)C)cc4c21)N3c1cccc2c3ccccc3c3ccccc3c12.

What is the InChIKey of 5,23-di(propan-2-yl)-11,17-di(triphenylen-1-yl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene?

The InChIKey is QNZWHBYHLQZRJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H45BN2S2/c1-36(2)38-30-32-56-50(34-38)60-63(68-56)66(52-26-13-24-48-44-18-7-5-16-40(44)42-20-9-11-22-46(42)58(48)52)54-28-15-29-55-62(54)65(60)61-51-35-39(37(3)4)31-33-57(51)69-64(61)67(55)53-27-14-25-49-45-19-8-6-17-41(45)43-21-10-12-23-47(43)59(49)53/h5-37H,1-4H3.

What are the key properties of 5,23-di(propan-2-yl)-11,17-di(triphenylen-1-yl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene?

5,23-di(propan-2-yl)-11,17-di(triphenylen-1-yl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene has a molecular weight of 917.02 g/mol, XLogP of 17.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,23-di(propan-2-yl)-11,17-di(triphenylen-1-yl)-9,19-dithia-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.03,8.012,27.018,26.020,25]heptacosa-2(10),3(8),4,6,12(27),13,15,18(26),20(25),21,23-undecaene is sourced from PubChem (CID 171751323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).