7,9-bis(2,4,6-trimethylphenyl)-5,11,34,36-tetraza-35-borahexadecacyclo[39.6.6.16,10.02,40.04,38.05,36.011,34.012,32.014,30.015,29.016,21.022,29.023,28.042,47.048,53.035,54]tetrapentaconta-2(40),3,6(54),7,9,12,14(30),16,18,20,23,25,27,31,38,42,44,46,48,50,52-henicosaene-33,37-dione

C67H47BN4O2 — CID 167514310

About 7,9-bis(2,4,6-trimethylphenyl)-5,11,34,36-tetraza-35-borahexadecacyclo[39.6.6.16,10.02,40.04,38.05,36.011,34.012,32.014,30.015,29.016,21.022,29.023,28.042,47.048,53.035,54]tetrapentaconta-2(40),3,6(54),7,9,12,14(30),16,18,20,23,25,27,31,38,42,44,46,48,50,52-henicosaene-33,37-dione

7,9-bis(2,4,6-trimethylphenyl)-5,11,34,36-tetraza-35-borahexadecacyclo[39.6.6.16,10.02,40.04,38.05,36.011,34.012,32.014,30.015,29.016,21.022,29.023,28.042,47.048,53.035,54]tetrapentaconta-2(40),3,6(54),7,9,12,14(30),16,18,20,23,25,27,31,38,42,44,46,48,50,52-henicosaene-33,37-dione (PubChem CID 167514310) has the molecular formula C67H47BN4O2 and a molecular weight of 950.95 g/mol. Its IUPAC name is 7,9-bis(2,4,6-trimethylphenyl)-5,11,34,36-tetraza-35-borahexadecacyclo[39.6.6.16,10.02,40.04,38.05,36.011,34.012,32.014,30.015,29.016,21.022,29.023,28.042,47.048,53.035,54]tetrapentaconta-2(40),3,6(54),7,9,12,14(30),16,18,20,23,25,27,31,38,42,44,46,48,50,52-henicosaene-33,37-dione.

Molecular Properties

• Compound Name: 7,9-bis(2,4,6-trimethylphenyl)-5,11,34,36-tetraza-35-borahexadecacyclo[39.6.6.16,10.02,40.04,38.05,36.011,34.012,32.014,30.015,29.016,21.022,29.023,28.042,47.048,53.035,54]tetrapentaconta-2(40),3,6(54),7,9,12,14(30),16,18,20,23,25,27,31,38,42,44,46,48,50,52-henicosaene-33,37-dione
• PubChem CID: 167514310
• Molecular Formula: C67H47BN4O2
• Molecular Weight: 950.95 g/mol
• Exact Mass: 950.38
• IUPAC Name: 7,9-bis(2,4,6-trimethylphenyl)-5,11,34,36-tetraza-35-borahexadecacyclo[39.6.6.16,10.02,40.04,38.05,36.011,34.012,32.014,30.015,29.016,21.022,29.023,28.042,47.048,53.035,54]tetrapentaconta-2(40),3,6(54),7,9,12,14(30),16,18,20,23,25,27,31,38,42,44,46,48,50,52-henicosaene-33,37-dione
• SMILES: Cc1cc(C)c(-c2cc(-c3c(C)cc(C)cc3C)c3c4c2-n2c5cc6c(cc5c(=O)n2B4n2c(=O)c4cc5c(cc4n2-3)C2c3ccccc3C3c4ccccc4C532)C2c3ccccc3C6c3ccccc32)c(C)c1
• InChI: InChI=1S/C67H47BN4O2/c1-32-23-34(3)56(35(4)24-32)50-28-51(57-36(5)25-33(2)26-37(57)6)64-62-63(50)69-54-30-46-45(58-38-15-7-9-17-40(38)59(46)41-18-10-8-16-39(41)58)27-48(54)65(73)71(69)68(62)72-66(74)49-29-53-47(31-55(49)70(64)72)61-43-20-12-11-19-42(43)60-44-21-13-14-22-52(44)67(53,60)61/h7-31,58-61H,1-6H3
• InChIKey: UUXPPFICKZSMTP-UHFFFAOYSA-N
• XLogP: 12.38
• TPSA: 53.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.95
LogP ≤ 5	12.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,9-bis(2,4,6-trimethylphenyl)-5,11,34,36-tetraza-35-borahexadecacyclo[39.6.6.16,10.02,40.04,38.05,36.011,34.012,32.014,30.015,29.016,21.022,29.023,28.042,47.048,53.035,54]tetrapentaconta-2(40),3,6(54),7,9,12,14(30),16,18,20,23,25,27,31,38,42,44,46,48,50,52-henicosaene-33,37-dione?

The IUPAC name of 7,9-bis(2,4,6-trimethylphenyl)-5,11,34,36-tetraza-35-borahexadecacyclo[39.6.6.16,10.02,40.04,38.05,36.011,34.012,32.014,30.015,29.016,21.022,29.023,28.042,47.048,53.035,54]tetrapentaconta-2(40),3,6(54),7,9,12,14(30),16,18,20,23,25,27,31,38,42,44,46,48,50,52-henicosaene-33,37-dione (CID 167514310) is 7,9-bis(2,4,6-trimethylphenyl)-5,11,34,36-tetraza-35-borahexadecacyclo[39.6.6.16,10.02,40.04,38.05,36.011,34.012,32.014,30.015,29.016,21.022,29.023,28.042,47.048,53.035,54]tetrapentaconta-2(40),3,6(54),7,9,12,14(30),16,18,20,23,25,27,31,38,42,44,46,48,50,52-henicosaene-33,37-dione.

What is the SMILES notation for 7,9-bis(2,4,6-trimethylphenyl)-5,11,34,36-tetraza-35-borahexadecacyclo[39.6.6.16,10.02,40.04,38.05,36.011,34.012,32.014,30.015,29.016,21.022,29.023,28.042,47.048,53.035,54]tetrapentaconta-2(40),3,6(54),7,9,12,14(30),16,18,20,23,25,27,31,38,42,44,46,48,50,52-henicosaene-33,37-dione?

The canonical SMILES for 7,9-bis(2,4,6-trimethylphenyl)-5,11,34,36-tetraza-35-borahexadecacyclo[39.6.6.16,10.02,40.04,38.05,36.011,34.012,32.014,30.015,29.016,21.022,29.023,28.042,47.048,53.035,54]tetrapentaconta-2(40),3,6(54),7,9,12,14(30),16,18,20,23,25,27,31,38,42,44,46,48,50,52-henicosaene-33,37-dione is Cc1cc(C)c(-c2cc(-c3c(C)cc(C)cc3C)c3c4c2-n2c5cc6c(cc5c(=O)n2B4n2c(=O)c4cc5c(cc4n2-3)C2c3ccccc3C3c4ccccc4C532)C2c3ccccc3C6c3ccccc32)c(C)c1.

What is the InChIKey of 7,9-bis(2,4,6-trimethylphenyl)-5,11,34,36-tetraza-35-borahexadecacyclo[39.6.6.16,10.02,40.04,38.05,36.011,34.012,32.014,30.015,29.016,21.022,29.023,28.042,47.048,53.035,54]tetrapentaconta-2(40),3,6(54),7,9,12,14(30),16,18,20,23,25,27,31,38,42,44,46,48,50,52-henicosaene-33,37-dione?

The InChIKey is UUXPPFICKZSMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H47BN4O2/c1-32-23-34(3)56(35(4)24-32)50-28-51(57-36(5)25-33(2)26-37(57)6)64-62-63(50)69-54-30-46-45(58-38-15-7-9-17-40(38)59(46)41-18-10-8-16-39(41)58)27-48(54)65(73)71(69)68(62)72-66(74)49-29-53-47(31-55(49)70(64)72)61-43-20-12-11-19-42(43)60-44-21-13-14-22-52(44)67(53,60)61/h7-31,58-61H,1-6H3.

What are the key properties of 7,9-bis(2,4,6-trimethylphenyl)-5,11,34,36-tetraza-35-borahexadecacyclo[39.6.6.16,10.02,40.04,38.05,36.011,34.012,32.014,30.015,29.016,21.022,29.023,28.042,47.048,53.035,54]tetrapentaconta-2(40),3,6(54),7,9,12,14(30),16,18,20,23,25,27,31,38,42,44,46,48,50,52-henicosaene-33,37-dione?

7,9-bis(2,4,6-trimethylphenyl)-5,11,34,36-tetraza-35-borahexadecacyclo[39.6.6.16,10.02,40.04,38.05,36.011,34.012,32.014,30.015,29.016,21.022,29.023,28.042,47.048,53.035,54]tetrapentaconta-2(40),3,6(54),7,9,12,14(30),16,18,20,23,25,27,31,38,42,44,46,48,50,52-henicosaene-33,37-dione has a molecular weight of 950.95 g/mol, XLogP of 12.38, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 7,9-bis(2,4,6-trimethylphenyl)-5,11,34,36-tetraza-35-borahexadecacyclo[39.6.6.16,10.02,40.04,38.05,36.011,34.012,32.014,30.015,29.016,21.022,29.023,28.042,47.048,53.035,54]tetrapentaconta-2(40),3,6(54),7,9,12,14(30),16,18,20,23,25,27,31,38,42,44,46,48,50,52-henicosaene-33,37-dione is sourced from PubChem (CID 167514310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).