28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-21-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-oxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene

C63H63BN2O — CID 168794681

About 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-21-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-oxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene

28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-21-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-oxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene (PubChem CID 168794681) has the molecular formula C63H63BN2O and a molecular weight of 875.02 g/mol. Its IUPAC name is 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-21-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-oxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene.

Molecular Properties

• Compound Name: 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-21-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-oxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene
• PubChem CID: 168794681
• Molecular Formula: C63H63BN2O
• Molecular Weight: 875.02 g/mol
• Exact Mass: 874.50
• IUPAC Name: 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-21-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-oxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4oc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C5CCCc7ccccc75)cc2c43)-c2ccccc2C6(C)C)cc1
• InChI: InChI=1S/C63H63BN2O/c1-60(2,3)40-23-28-43(29-24-40)65-53-32-27-42(62(7,8)9)35-52(53)64-57-54(65)33-39(46-21-16-18-38-17-12-13-19-45(38)46)34-55(57)66(44-30-25-41(26-31-44)61(4,5)6)58-49-36-48-47-20-14-15-22-50(47)63(10,11)51(48)37-56(49)67-59(58)64/h12-15,17,19-20,22-37,46H,16,18,21H2,1-11H3
• InChIKey: JTEZOOWMYITFCR-UHFFFAOYSA-N
• XLogP: 15.18
• TPSA: 19.62 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	875.02
LogP ≤ 5	15.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-21-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-oxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene?

The IUPAC name of 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-21-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-oxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene (CID 168794681) is 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-21-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-oxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene.

What is the SMILES notation for 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-21-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-oxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene?

The canonical SMILES for 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-21-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-oxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4oc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C5CCCc7ccccc75)cc2c43)-c2ccccc2C6(C)C)cc1.

What is the InChIKey of 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-21-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-oxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene?

The InChIKey is JTEZOOWMYITFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H63BN2O/c1-60(2,3)40-23-28-43(29-24-40)65-53-32-27-42(62(7,8)9)35-52(53)64-57-54(65)33-39(46-21-16-18-38-17-12-13-19-45(38)46)34-55(57)66(44-30-25-41(26-31-44)61(4,5)6)58-49-36-48-47-20-14-15-22-50(47)63(10,11)51(48)37-56(49)67-59(58)64/h12-15,17,19-20,22-37,46H,16,18,21H2,1-11H3.

What are the key properties of 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-21-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-oxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene?

28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-21-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-oxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene has a molecular weight of 875.02 g/mol, XLogP of 15.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 28-tert-butyl-18,24-bis(4-tert-butylphenyl)-7,7-dimethyl-21-(1,2,3,4-tetrahydronaphthalen-1-yl)-3-oxa-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19,21,23(31),25(30),26,28-tridecaene is sourced from PubChem (CID 168794681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).