4,18-bis(2-methylbutan-2-yl)-8,14-di(triphenylen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

About 4,18-bis(2-methylbutan-2-yl)-8,14-di(triphenylen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene

4,18-bis(2-methylbutan-2-yl)-8,14-di(triphenylen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (PubChem CID 171751092) has the molecular formula C66H53BN2O and a molecular weight of 900.98 g/mol. Its IUPAC name is 4,18-bis(2-methylbutan-2-yl)-8,14-di(triphenylen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

Molecular Properties

Compound Name	4,18-bis(2-methylbutan-2-yl)-8,14-di(triphenylen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
PubChem CID	171751092
Molecular Formula	C66H53BN2O
Molecular Weight	900.98 g/mol
Exact Mass	900.43
IUPAC Name	4,18-bis(2-methylbutan-2-yl)-8,14-di(triphenylen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene
SMILES	CCC(C)(C)c1ccc2c(c1)B1c3oc4ccc(C(C)(C)CC)cc4c3N(c3ccc4c5ccccc5c5ccccc5c4c3)c3cccc(c31)N2c1ccc2c3ccccc3c3ccccc3c2c1
InChI	InChI=1S/C66H53BN2O/c1-7-65(3,4)40-29-35-61-56(36-40)63-64(70-61)67-57-37-41(66(5,6)8-2)28-34-58(57)68(42-30-32-52-48-22-11-9-18-44(48)46-20-13-15-24-50(46)54(52)38-42)59-26-17-27-60(62(59)67)69(63)43-31-33-53-49-23-12-10-19-45(49)47-21-14-16-25-51(47)55(53)39-43/h9-39H,7-8H2,1-6H3
InChIKey	JMXRUOOWWWDLHC-UHFFFAOYSA-N
XLogP	16.81
TPSA	19.62 Å²
H-Bond Donors
H-Bond Acceptors	3
Rotatable Bonds	6
Heavy Atoms	70
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	900.98
LogP ≤ 5	16.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4,18-bis(2-methylbutan-2-yl)-8,14-di(triphenylen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The IUPAC name of 4,18-bis(2-methylbutan-2-yl)-8,14-di(triphenylen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene (CID 171751092) is 4,18-bis(2-methylbutan-2-yl)-8,14-di(triphenylen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene.

What is the SMILES notation for 4,18-bis(2-methylbutan-2-yl)-8,14-di(triphenylen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The canonical SMILES for 4,18-bis(2-methylbutan-2-yl)-8,14-di(triphenylen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is CCC(C)(C)c1ccc2c(c1)B1c3oc4ccc(C(C)(C)CC)cc4c3N(c3ccc4c5ccccc5c5ccccc5c4c3)c3cccc(c31)N2c1ccc2c3ccccc3c3ccccc3c2c1.

What is the InChIKey of 4,18-bis(2-methylbutan-2-yl)-8,14-di(triphenylen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

The InChIKey is JMXRUOOWWWDLHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H53BN2O/c1-7-65(3,4)40-29-35-61-56(36-40)63-64(70-61)67-57-37-41(66(5,6)8-2)28-34-58(57)68(42-30-32-52-48-22-11-9-18-44(48)46-20-13-15-24-50(46)54(52)38-42)59-26-17-27-60(62(59)67)69(63)43-31-33-53-49-23-12-10-19-45(49)47-21-14-16-25-51(47)55(53)39-43/h9-39H,7-8H2,1-6H3.

What are the key properties of 4,18-bis(2-methylbutan-2-yl)-8,14-di(triphenylen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene?

4,18-bis(2-methylbutan-2-yl)-8,14-di(triphenylen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene has a molecular weight of 900.98 g/mol, XLogP of 16.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4,18-bis(2-methylbutan-2-yl)-8,14-di(triphenylen-2-yl)-22-oxa-8,14-diaza-1-borahexacyclo[11.10.1.02,7.09,24.015,23.016,21]tetracosa-2(7),3,5,9(24),10,12,15(23),16(21),17,19-decaene is sourced from PubChem (CID 171751092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).