7,21-bis(2-methylbutan-2-yl)-11,17-di(triphenylen-1-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene

C68H53BN2O2 — CID 171751196

About 7,21-bis(2-methylbutan-2-yl)-11,17-di(triphenylen-1-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene

7,21-bis(2-methylbutan-2-yl)-11,17-di(triphenylen-1-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene (PubChem CID 171751196) has the molecular formula C68H53BN2O2 and a molecular weight of 941.00 g/mol. Its IUPAC name is 7,21-bis(2-methylbutan-2-yl)-11,17-di(triphenylen-1-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene.

Molecular Properties

• Compound Name: 7,21-bis(2-methylbutan-2-yl)-11,17-di(triphenylen-1-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene
• PubChem CID: 171751196
• Molecular Formula: C68H53BN2O2
• Molecular Weight: 941.00 g/mol
• Exact Mass: 940.42
• IUPAC Name: 7,21-bis(2-methylbutan-2-yl)-11,17-di(triphenylen-1-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene
• SMILES: CCC(C)(C)c1ccc2oc3c(c2c1)N(c1cccc2c4ccccc4c4ccccc4c12)c1cccc2c1B3c1oc3ccc(C(C)(C)CC)cc3c1N2c1cccc2c3ccccc3c3ccccc3c12
• InChI: InChI=1S/C68H53BN2O2/c1-7-67(3,4)40-34-36-58-52(38-40)63-65(72-58)69-62-56(70(63)54-30-17-28-50-46-22-11-9-20-42(46)44-24-13-15-26-48(44)60(50)54)32-19-33-57(62)71(64-53-39-41(68(5,6)8-2)35-37-59(53)73-66(64)69)55-31-18-29-51-47-23-12-10-21-43(47)45-25-14-16-27-49(45)61(51)55/h9-39H,7-8H2,1-6H3
• InChIKey: IJJHEBYOCUPOQQ-UHFFFAOYSA-N
• XLogP: 17.56
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.00
LogP ≤ 5	17.56
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 7,21-bis(2-methylbutan-2-yl)-11,17-di(triphenylen-1-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene?

The IUPAC name of 7,21-bis(2-methylbutan-2-yl)-11,17-di(triphenylen-1-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene (CID 171751196) is 7,21-bis(2-methylbutan-2-yl)-11,17-di(triphenylen-1-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene.

What is the SMILES notation for 7,21-bis(2-methylbutan-2-yl)-11,17-di(triphenylen-1-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene?

The canonical SMILES for 7,21-bis(2-methylbutan-2-yl)-11,17-di(triphenylen-1-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene is CCC(C)(C)c1ccc2oc3c(c2c1)N(c1cccc2c4ccccc4c4ccccc4c12)c1cccc2c1B3c1oc3ccc(C(C)(C)CC)cc3c1N2c1cccc2c3ccccc3c3ccccc3c12.

What is the InChIKey of 7,21-bis(2-methylbutan-2-yl)-11,17-di(triphenylen-1-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene?

The InChIKey is IJJHEBYOCUPOQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H53BN2O2/c1-7-67(3,4)40-34-36-58-52(38-40)63-65(72-58)69-62-56(70(63)54-30-17-28-50-46-22-11-9-20-42(46)44-24-13-15-26-48(44)60(50)54)32-19-33-57(62)71(64-53-39-41(68(5,6)8-2)35-37-59(53)73-66(64)69)55-31-18-29-51-47-23-12-10-21-43(47)45-25-14-16-27-49(45)61(51)55/h9-39H,7-8H2,1-6H3.

What are the key properties of 7,21-bis(2-methylbutan-2-yl)-11,17-di(triphenylen-1-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene?

7,21-bis(2-methylbutan-2-yl)-11,17-di(triphenylen-1-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene has a molecular weight of 941.00 g/mol, XLogP of 17.56, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,21-bis(2-methylbutan-2-yl)-11,17-di(triphenylen-1-yl)-3,25-dioxa-11,17-diaza-1-boraheptacyclo[14.10.1.02,10.04,9.012,27.018,26.019,24]heptacosa-2(10),4(9),5,7,12(27),13,15,18(26),19(24),20,22-undecaene is sourced from PubChem (CID 171751196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).