6,15,24-tris(4-tert-butylphenyl)-5,7,14,16,23,25-hexaoxa-6,15,24-triboraheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaene

C48H45B3O6 — CID 58444262

IUPAC6,15,24-tris(4-tert-butylphenyl)-5,7,14,16,23,25-hexaoxa-6,15,24-triboraheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaene
SMILESCC(C)(C)c1ccc(B2Oc3cc4c5cc6c(cc5c5cc7c(cc5c4cc3O2)OB(c2ccc(C(C)(C)C)cc2)O7)OB(c2ccc(C(C)(C)C)cc2)O6)cc1
InChIInChI=1S/C48H45B3O6/c1-46(2,3)28-10-16-31(17-11-28)49-52-40-22-34-35(23-41(40)53-49)37-25-43-45(57-51(55-43)33-20-14-30(15-21-33)48(7,8)9)27-39(37)38-26-44-42(24-36(34)38)54-50(56-44)32-18-12-29(13-19-32)47(4,5)6/h10-27H,1-9H3
InChIKeyYGPCMEUSJQDNKV-UHFFFAOYSA-N
MW750.32 g/mol
LogP9.54
Rot. Bonds3

About 6,15,24-tris(4-tert-butylphenyl)-5,7,14,16,23,25-hexaoxa-6,15,24-triboraheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaene

6,15,24-tris(4-tert-butylphenyl)-5,7,14,16,23,25-hexaoxa-6,15,24-triboraheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaene (PubChem CID 58444262) has the molecular formula C48H45B3O6 and a molecular weight of 750.32 g/mol. Its IUPAC name is 6,15,24-tris(4-tert-butylphenyl)-5,7,14,16,23,25-hexaoxa-6,15,24-triboraheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaene.

Molecular Properties

Compound Name6,15,24-tris(4-tert-butylphenyl)-5,7,14,16,23,25-hexaoxa-6,15,24-triboraheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaene
PubChem CID58444262
Molecular FormulaC48H45B3O6
Molecular Weight750.32 g/mol
Exact Mass750.35
IUPAC Name6,15,24-tris(4-tert-butylphenyl)-5,7,14,16,23,25-hexaoxa-6,15,24-triboraheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaene
SMILESCC(C)(C)c1ccc(B2Oc3cc4c5cc6c(cc5c5cc7c(cc5c4cc3O2)OB(c2ccc(C(C)(C)C)cc2)O7)OB(c2ccc(C(C)(C)C)cc2)O6)cc1
InChIInChI=1S/C48H45B3O6/c1-46(2,3)28-10-16-31(17-11-28)49-52-40-22-34-35(23-41(40)53-49)37-25-43-45(57-51(55-43)33-20-14-30(15-21-33)48(7,8)9)27-39(37)38-26-44-42(24-36(34)38)54-50(56-44)32-18-12-29(13-19-32)47(4,5)6/h10-27H,1-9H3
InChIKeyYGPCMEUSJQDNKV-UHFFFAOYSA-N
XLogP9.54
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.32
LogP ≤ 59.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 6,15,24-tris(4-tert-butylphenyl)-5,7,14,16,23,25-hexaoxa-6,15,24-triboraheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6,15,24-tris(4-tert-butylphenyl)-5,7,14,16,23,25-hexaoxa-6,15,24-triboraheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaene?
The IUPAC name of 6,15,24-tris(4-tert-butylphenyl)-5,7,14,16,23,25-hexaoxa-6,15,24-triboraheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaene (CID 58444262) is 6,15,24-tris(4-tert-butylphenyl)-5,7,14,16,23,25-hexaoxa-6,15,24-triboraheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaene.
What is the SMILES notation for 6,15,24-tris(4-tert-butylphenyl)-5,7,14,16,23,25-hexaoxa-6,15,24-triboraheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaene?
The canonical SMILES for 6,15,24-tris(4-tert-butylphenyl)-5,7,14,16,23,25-hexaoxa-6,15,24-triboraheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaene is CC(C)(C)c1ccc(B2Oc3cc4c5cc6c(cc5c5cc7c(cc5c4cc3O2)OB(c2ccc(C(C)(C)C)cc2)O7)OB(c2ccc(C(C)(C)C)cc2)O6)cc1.
What is the InChIKey of 6,15,24-tris(4-tert-butylphenyl)-5,7,14,16,23,25-hexaoxa-6,15,24-triboraheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaene?
The InChIKey is YGPCMEUSJQDNKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H45B3O6/c1-46(2,3)28-10-16-31(17-11-28)49-52-40-22-34-35(23-41(40)53-49)37-25-43-45(57-51(55-43)33-20-14-30(15-21-33)48(7,8)9)27-39(37)38-26-44-42(24-36(34)38)54-50(56-44)32-18-12-29(13-19-32)47(4,5)6/h10-27H,1-9H3.
What are the key properties of 6,15,24-tris(4-tert-butylphenyl)-5,7,14,16,23,25-hexaoxa-6,15,24-triboraheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaene?
6,15,24-tris(4-tert-butylphenyl)-5,7,14,16,23,25-hexaoxa-6,15,24-triboraheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaene has a molecular weight of 750.32 g/mol, XLogP of 9.54, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,15,24-tris(4-tert-butylphenyl)-5,7,14,16,23,25-hexaoxa-6,15,24-triboraheptacyclo[18.7.0.02,10.04,8.011,19.013,17.022,26]heptacosa-1(27),2,4(8),9,11,13(17),18,20,22(26)-nonaene is sourced from PubChem (CID 58444262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).