7-tert-butyl-4,38-diphenyl-4,16,23,38-tetraza-11,36-diboradodecacyclo[32.3.1.03,12.05,10.011,16.013,37.014,22.015,19.021,25.023,36.024,29.030,35]octatriaconta-1,3(12),5(10),6,8,13(37),14,17,19,21,24(29),25,27,30(35),31,33-hexadecaene

C48H32B2N4 — CID 168776114

About 7-tert-butyl-4,38-diphenyl-4,16,23,38-tetraza-11,36-diboradodecacyclo[32.3.1.03,12.05,10.011,16.013,37.014,22.015,19.021,25.023,36.024,29.030,35]octatriaconta-1,3(12),5(10),6,8,13(37),14,17,19,21,24(29),25,27,30(35),31,33-hexadecaene

7-tert-butyl-4,38-diphenyl-4,16,23,38-tetraza-11,36-diboradodecacyclo[32.3.1.03,12.05,10.011,16.013,37.014,22.015,19.021,25.023,36.024,29.030,35]octatriaconta-1,3(12),5(10),6,8,13(37),14,17,19,21,24(29),25,27,30(35),31,33-hexadecaene (PubChem CID 168776114) has the molecular formula C48H32B2N4 and a molecular weight of 686.44 g/mol. Its IUPAC name is 7-tert-butyl-4,38-diphenyl-4,16,23,38-tetraza-11,36-diboradodecacyclo[32.3.1.03,12.05,10.011,16.013,37.014,22.015,19.021,25.023,36.024,29.030,35]octatriaconta-1,3(12),5(10),6,8,13(37),14,17,19,21,24(29),25,27,30(35),31,33-hexadecaene.

Molecular Properties

• Compound Name: 7-tert-butyl-4,38-diphenyl-4,16,23,38-tetraza-11,36-diboradodecacyclo[32.3.1.03,12.05,10.011,16.013,37.014,22.015,19.021,25.023,36.024,29.030,35]octatriaconta-1,3(12),5(10),6,8,13(37),14,17,19,21,24(29),25,27,30(35),31,33-hexadecaene
• PubChem CID: 168776114
• Molecular Formula: C48H32B2N4
• Molecular Weight: 686.44 g/mol
• Exact Mass: 686.28
• IUPAC Name: 7-tert-butyl-4,38-diphenyl-4,16,23,38-tetraza-11,36-diboradodecacyclo[32.3.1.03,12.05,10.011,16.013,37.014,22.015,19.021,25.023,36.024,29.030,35]octatriaconta-1,3(12),5(10),6,8,13(37),14,17,19,21,24(29),25,27,30(35),31,33-hexadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)N(c1ccccc1)c1cc3c4c5c1B2n1ccc2cc6c7cccc8c7n(c6c-5c21)B4c1c-8cccc1N3c1ccccc1
• InChI: InChI=1S/C48H32B2N4/c1-48(2,3)28-20-21-35-37(25-28)53(30-14-8-5-9-15-30)38-26-39-44-40-41-45-27(22-23-51(45)49(35)43(38)40)24-34-33-18-10-17-32-31-16-11-19-36(52(39)29-12-6-4-7-13-29)42(31)50(44)54(46(32)33)47(34)41/h4-26H,1-3H3
• InChIKey: FMUMOKOPJNWRII-UHFFFAOYSA-N
• XLogP: 9.20
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.44
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-tert-butyl-4,38-diphenyl-4,16,23,38-tetraza-11,36-diboradodecacyclo[32.3.1.03,12.05,10.011,16.013,37.014,22.015,19.021,25.023,36.024,29.030,35]octatriaconta-1,3(12),5(10),6,8,13(37),14,17,19,21,24(29),25,27,30(35),31,33-hexadecaene?

The IUPAC name of 7-tert-butyl-4,38-diphenyl-4,16,23,38-tetraza-11,36-diboradodecacyclo[32.3.1.03,12.05,10.011,16.013,37.014,22.015,19.021,25.023,36.024,29.030,35]octatriaconta-1,3(12),5(10),6,8,13(37),14,17,19,21,24(29),25,27,30(35),31,33-hexadecaene (CID 168776114) is 7-tert-butyl-4,38-diphenyl-4,16,23,38-tetraza-11,36-diboradodecacyclo[32.3.1.03,12.05,10.011,16.013,37.014,22.015,19.021,25.023,36.024,29.030,35]octatriaconta-1,3(12),5(10),6,8,13(37),14,17,19,21,24(29),25,27,30(35),31,33-hexadecaene.

What is the SMILES notation for 7-tert-butyl-4,38-diphenyl-4,16,23,38-tetraza-11,36-diboradodecacyclo[32.3.1.03,12.05,10.011,16.013,37.014,22.015,19.021,25.023,36.024,29.030,35]octatriaconta-1,3(12),5(10),6,8,13(37),14,17,19,21,24(29),25,27,30(35),31,33-hexadecaene?

The canonical SMILES for 7-tert-butyl-4,38-diphenyl-4,16,23,38-tetraza-11,36-diboradodecacyclo[32.3.1.03,12.05,10.011,16.013,37.014,22.015,19.021,25.023,36.024,29.030,35]octatriaconta-1,3(12),5(10),6,8,13(37),14,17,19,21,24(29),25,27,30(35),31,33-hexadecaene is CC(C)(C)c1ccc2c(c1)N(c1ccccc1)c1cc3c4c5c1B2n1ccc2cc6c7cccc8c7n(c6c-5c21)B4c1c-8cccc1N3c1ccccc1.

What is the InChIKey of 7-tert-butyl-4,38-diphenyl-4,16,23,38-tetraza-11,36-diboradodecacyclo[32.3.1.03,12.05,10.011,16.013,37.014,22.015,19.021,25.023,36.024,29.030,35]octatriaconta-1,3(12),5(10),6,8,13(37),14,17,19,21,24(29),25,27,30(35),31,33-hexadecaene?

The InChIKey is FMUMOKOPJNWRII-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H32B2N4/c1-48(2,3)28-20-21-35-37(25-28)53(30-14-8-5-9-15-30)38-26-39-44-40-41-45-27(22-23-51(45)49(35)43(38)40)24-34-33-18-10-17-32-31-16-11-19-36(52(39)29-12-6-4-7-13-29)42(31)50(44)54(46(32)33)47(34)41/h4-26H,1-3H3.

What are the key properties of 7-tert-butyl-4,38-diphenyl-4,16,23,38-tetraza-11,36-diboradodecacyclo[32.3.1.03,12.05,10.011,16.013,37.014,22.015,19.021,25.023,36.024,29.030,35]octatriaconta-1,3(12),5(10),6,8,13(37),14,17,19,21,24(29),25,27,30(35),31,33-hexadecaene?

7-tert-butyl-4,38-diphenyl-4,16,23,38-tetraza-11,36-diboradodecacyclo[32.3.1.03,12.05,10.011,16.013,37.014,22.015,19.021,25.023,36.024,29.030,35]octatriaconta-1,3(12),5(10),6,8,13(37),14,17,19,21,24(29),25,27,30(35),31,33-hexadecaene has a molecular weight of 686.44 g/mol, XLogP of 9.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-tert-butyl-4,38-diphenyl-4,16,23,38-tetraza-11,36-diboradodecacyclo[32.3.1.03,12.05,10.011,16.013,37.014,22.015,19.021,25.023,36.024,29.030,35]octatriaconta-1,3(12),5(10),6,8,13(37),14,17,19,21,24(29),25,27,30(35),31,33-hexadecaene is sourced from PubChem (CID 168776114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).