9,9,18,21-tetramethyl-23-[9-(2-methylphenyl)fluoren-9-yl]-1-aza-28-boraoctacyclo[13.13.1.116,20.02,10.03,8.011,29.022,27.028,30]triaconta-2(10),3,5,7,11(29),12,14,16(30),17,19,22(27),23,25-tridecaene

C52H40BN — CID 174015551

About 9,9,18,21-tetramethyl-23-[9-(2-methylphenyl)fluoren-9-yl]-1-aza-28-boraoctacyclo[13.13.1.116,20.02,10.03,8.011,29.022,27.028,30]triaconta-2(10),3,5,7,11(29),12,14,16(30),17,19,22(27),23,25-tridecaene

9,9,18,21-tetramethyl-23-[9-(2-methylphenyl)fluoren-9-yl]-1-aza-28-boraoctacyclo[13.13.1.116,20.02,10.03,8.011,29.022,27.028,30]triaconta-2(10),3,5,7,11(29),12,14,16(30),17,19,22(27),23,25-tridecaene (PubChem CID 174015551) has the molecular formula C52H40BN and a molecular weight of 689.71 g/mol. Its IUPAC name is 9,9,18,21-tetramethyl-23-[9-(2-methylphenyl)fluoren-9-yl]-1-aza-28-boraoctacyclo[13.13.1.116,20.02,10.03,8.011,29.022,27.028,30]triaconta-2(10),3,5,7,11(29),12,14,16(30),17,19,22(27),23,25-tridecaene.

Molecular Properties

• Compound Name: 9,9,18,21-tetramethyl-23-[9-(2-methylphenyl)fluoren-9-yl]-1-aza-28-boraoctacyclo[13.13.1.116,20.02,10.03,8.011,29.022,27.028,30]triaconta-2(10),3,5,7,11(29),12,14,16(30),17,19,22(27),23,25-tridecaene
• PubChem CID: 174015551
• Molecular Formula: C52H40BN
• Molecular Weight: 689.71 g/mol
• Exact Mass: 689.33
• IUPAC Name: 9,9,18,21-tetramethyl-23-[9-(2-methylphenyl)fluoren-9-yl]-1-aza-28-boraoctacyclo[13.13.1.116,20.02,10.03,8.011,29.022,27.028,30]triaconta-2(10),3,5,7,11(29),12,14,16(30),17,19,22(27),23,25-tridecaene
• SMILES: Cc1cc2c3c(c1)C(C)c1c(cccc1C1(c4ccccc4C)c4ccccc4-c4ccccc41)B3n1c3c(c4cccc-2c41)C(C)(C)c1ccccc1-3
• InChI: InChI=1S/C52H40BN/c1-30-28-38-32(3)46-44(52(40-22-10-6-16-31(40)2)42-24-12-7-17-33(42)34-18-8-13-25-43(34)52)26-15-27-45(46)53-48(38)39(29-30)35-20-14-21-37-47-50(54(53)49(35)37)36-19-9-11-23-41(36)51(47,4)5/h6-29,32H,1-5H3
• InChIKey: FUQLRGQDBBBUAM-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 4.93 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	689.71
LogP ≤ 5	11.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9,9,18,21-tetramethyl-23-[9-(2-methylphenyl)fluoren-9-yl]-1-aza-28-boraoctacyclo[13.13.1.116,20.02,10.03,8.011,29.022,27.028,30]triaconta-2(10),3,5,7,11(29),12,14,16(30),17,19,22(27),23,25-tridecaene?

The IUPAC name of 9,9,18,21-tetramethyl-23-[9-(2-methylphenyl)fluoren-9-yl]-1-aza-28-boraoctacyclo[13.13.1.116,20.02,10.03,8.011,29.022,27.028,30]triaconta-2(10),3,5,7,11(29),12,14,16(30),17,19,22(27),23,25-tridecaene (CID 174015551) is 9,9,18,21-tetramethyl-23-[9-(2-methylphenyl)fluoren-9-yl]-1-aza-28-boraoctacyclo[13.13.1.116,20.02,10.03,8.011,29.022,27.028,30]triaconta-2(10),3,5,7,11(29),12,14,16(30),17,19,22(27),23,25-tridecaene.

What is the SMILES notation for 9,9,18,21-tetramethyl-23-[9-(2-methylphenyl)fluoren-9-yl]-1-aza-28-boraoctacyclo[13.13.1.116,20.02,10.03,8.011,29.022,27.028,30]triaconta-2(10),3,5,7,11(29),12,14,16(30),17,19,22(27),23,25-tridecaene?

The canonical SMILES for 9,9,18,21-tetramethyl-23-[9-(2-methylphenyl)fluoren-9-yl]-1-aza-28-boraoctacyclo[13.13.1.116,20.02,10.03,8.011,29.022,27.028,30]triaconta-2(10),3,5,7,11(29),12,14,16(30),17,19,22(27),23,25-tridecaene is Cc1cc2c3c(c1)C(C)c1c(cccc1C1(c4ccccc4C)c4ccccc4-c4ccccc41)B3n1c3c(c4cccc-2c41)C(C)(C)c1ccccc1-3.

What is the InChIKey of 9,9,18,21-tetramethyl-23-[9-(2-methylphenyl)fluoren-9-yl]-1-aza-28-boraoctacyclo[13.13.1.116,20.02,10.03,8.011,29.022,27.028,30]triaconta-2(10),3,5,7,11(29),12,14,16(30),17,19,22(27),23,25-tridecaene?

The InChIKey is FUQLRGQDBBBUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H40BN/c1-30-28-38-32(3)46-44(52(40-22-10-6-16-31(40)2)42-24-12-7-17-33(42)34-18-8-13-25-43(34)52)26-15-27-45(46)53-48(38)39(29-30)35-20-14-21-37-47-50(54(53)49(35)37)36-19-9-11-23-41(36)51(47,4)5/h6-29,32H,1-5H3.

What are the key properties of 9,9,18,21-tetramethyl-23-[9-(2-methylphenyl)fluoren-9-yl]-1-aza-28-boraoctacyclo[13.13.1.116,20.02,10.03,8.011,29.022,27.028,30]triaconta-2(10),3,5,7,11(29),12,14,16(30),17,19,22(27),23,25-tridecaene?

9,9,18,21-tetramethyl-23-[9-(2-methylphenyl)fluoren-9-yl]-1-aza-28-boraoctacyclo[13.13.1.116,20.02,10.03,8.011,29.022,27.028,30]triaconta-2(10),3,5,7,11(29),12,14,16(30),17,19,22(27),23,25-tridecaene has a molecular weight of 689.71 g/mol, XLogP of 11.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9,18,21-tetramethyl-23-[9-(2-methylphenyl)fluoren-9-yl]-1-aza-28-boraoctacyclo[13.13.1.116,20.02,10.03,8.011,29.022,27.028,30]triaconta-2(10),3,5,7,11(29),12,14,16(30),17,19,22(27),23,25-tridecaene is sourced from PubChem (CID 174015551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).