24-tert-butyl-10,10-dimethyl-15,18,21-triphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene

C49H41BN2 — CID 177082526

About 24-tert-butyl-10,10-dimethyl-15,18,21-triphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene

24-tert-butyl-10,10-dimethyl-15,18,21-triphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene (PubChem CID 177082526) has the molecular formula C49H41BN2 and a molecular weight of 668.69 g/mol. Its IUPAC name is 24-tert-butyl-10,10-dimethyl-15,18,21-triphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene.

Molecular Properties

• Compound Name: 24-tert-butyl-10,10-dimethyl-15,18,21-triphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene
• PubChem CID: 177082526
• Molecular Formula: C49H41BN2
• Molecular Weight: 668.69 g/mol
• Exact Mass: 668.34
• IUPAC Name: 24-tert-butyl-10,10-dimethyl-15,18,21-triphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene
• SMILES: CC(C)(C)c1ccc2c(c1)N(c1ccccc1)c1cc(-c3ccccc3)cc3c1B2c1c(ccc2c1-c1ccccc1C2(C)C)N3c1ccccc1
• InChI: InChI=1S/C49H41BN2/c1-48(2,3)34-25-27-40-42(31-34)52(36-21-13-8-14-22-36)44-30-33(32-17-9-6-10-18-32)29-43-46(44)50(40)47-41(51(43)35-19-11-7-12-20-35)28-26-39-45(47)37-23-15-16-24-38(37)49(39,4)5/h6-31H,1-5H3
• InChIKey: XKOWCZDEZRHLND-UHFFFAOYSA-N
• XLogP: 11.04
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.69
LogP ≤ 5	11.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 24-tert-butyl-10,10-dimethyl-15,18,21-triphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene?

The IUPAC name of 24-tert-butyl-10,10-dimethyl-15,18,21-triphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene (CID 177082526) is 24-tert-butyl-10,10-dimethyl-15,18,21-triphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene.

What is the SMILES notation for 24-tert-butyl-10,10-dimethyl-15,18,21-triphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene?

The canonical SMILES for 24-tert-butyl-10,10-dimethyl-15,18,21-triphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene is CC(C)(C)c1ccc2c(c1)N(c1ccccc1)c1cc(-c3ccccc3)cc3c1B2c1c(ccc2c1-c1ccccc1C2(C)C)N3c1ccccc1.

What is the InChIKey of 24-tert-butyl-10,10-dimethyl-15,18,21-triphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene?

The InChIKey is XKOWCZDEZRHLND-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H41BN2/c1-48(2,3)34-25-27-40-42(31-34)52(36-21-13-8-14-22-36)44-30-33(32-17-9-6-10-18-32)29-43-46(44)50(40)47-41(51(43)35-19-11-7-12-20-35)28-26-39-45(47)37-23-15-16-24-38(37)49(39,4)5/h6-31H,1-5H3.

What are the key properties of 24-tert-butyl-10,10-dimethyl-15,18,21-triphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene?

24-tert-butyl-10,10-dimethyl-15,18,21-triphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene has a molecular weight of 668.69 g/mol, XLogP of 11.04, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 24-tert-butyl-10,10-dimethyl-15,18,21-triphenyl-15,21-diaza-1-boraheptacyclo[14.11.1.02,14.03,11.04,9.020,28.022,27]octacosa-2(14),3(11),4,6,8,12,16(28),17,19,22(27),23,25-dodecaene is sourced from PubChem (CID 177082526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).