9,9,24,24,27,27-hexamethyl-15-phenyl-31-(4-phenylphenyl)-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.03,8.012,32.013,18.021,30.023,28]dotriaconta-1(32),2(10),3,5,7,11,13(18),14,16,21,23(28),29-dodecaene

C67H65BN2 — CID 174015960

About 9,9,24,24,27,27-hexamethyl-15-phenyl-31-(4-phenylphenyl)-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.03,8.012,32.013,18.021,30.023,28]dotriaconta-1(32),2(10),3,5,7,11,13(18),14,16,21,23(28),29-dodecaene

9,9,24,24,27,27-hexamethyl-15-phenyl-31-(4-phenylphenyl)-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.03,8.012,32.013,18.021,30.023,28]dotriaconta-1(32),2(10),3,5,7,11,13(18),14,16,21,23(28),29-dodecaene (PubChem CID 174015960) has the molecular formula C67H65BN2 and a molecular weight of 909.08 g/mol. Its IUPAC name is 9,9,24,24,27,27-hexamethyl-15-phenyl-31-(4-phenylphenyl)-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.03,8.012,32.013,18.021,30.023,28]dotriaconta-1(32),2(10),3,5,7,11,13(18),14,16,21,23(28),29-dodecaene.

Molecular Properties

• Compound Name: 9,9,24,24,27,27-hexamethyl-15-phenyl-31-(4-phenylphenyl)-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.03,8.012,32.013,18.021,30.023,28]dotriaconta-1(32),2(10),3,5,7,11,13(18),14,16,21,23(28),29-dodecaene
• PubChem CID: 174015960
• Molecular Formula: C67H65BN2
• Molecular Weight: 909.08 g/mol
• Exact Mass: 908.52
• IUPAC Name: 9,9,24,24,27,27-hexamethyl-15-phenyl-31-(4-phenylphenyl)-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.03,8.012,32.013,18.021,30.023,28]dotriaconta-1(32),2(10),3,5,7,11,13(18),14,16,21,23(28),29-dodecaene
• SMILES: CC1(C)CCC(C)(C)c2cc(N3B4c5cc6c(cc5N(c5ccc(-c7ccccc7)cc5)c5c4c(cc4c5-c5ccccc5C4(C)C)-c4cc(-c5ccccc5)ccc43)C(C)(C)CCC6(C)C)ccc21
• InChI: InChI=1S/C67H65BN2/c1-63(2)33-34-64(3,4)53-38-47(30-31-52(53)63)70-58-32-27-45(43-21-15-12-16-22-43)37-49(58)50-39-56-60(48-23-17-18-24-51(48)67(56,9)10)62-61(50)68(70)57-40-54-55(66(7,8)36-35-65(54,5)6)41-59(57)69(62)46-28-25-44(26-29-46)42-19-13-11-14-20-42/h11-32,37-41H,33-36H2,1-10H3
• InChIKey: RTFNJTHSZIRABS-UHFFFAOYSA-N
• XLogP: 16.73
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	909.08
LogP ≤ 5	16.73
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 9,9,24,24,27,27-hexamethyl-15-phenyl-31-(4-phenylphenyl)-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.03,8.012,32.013,18.021,30.023,28]dotriaconta-1(32),2(10),3,5,7,11,13(18),14,16,21,23(28),29-dodecaene?

The IUPAC name of 9,9,24,24,27,27-hexamethyl-15-phenyl-31-(4-phenylphenyl)-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.03,8.012,32.013,18.021,30.023,28]dotriaconta-1(32),2(10),3,5,7,11,13(18),14,16,21,23(28),29-dodecaene (CID 174015960) is 9,9,24,24,27,27-hexamethyl-15-phenyl-31-(4-phenylphenyl)-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.03,8.012,32.013,18.021,30.023,28]dotriaconta-1(32),2(10),3,5,7,11,13(18),14,16,21,23(28),29-dodecaene.

What is the SMILES notation for 9,9,24,24,27,27-hexamethyl-15-phenyl-31-(4-phenylphenyl)-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.03,8.012,32.013,18.021,30.023,28]dotriaconta-1(32),2(10),3,5,7,11,13(18),14,16,21,23(28),29-dodecaene?

The canonical SMILES for 9,9,24,24,27,27-hexamethyl-15-phenyl-31-(4-phenylphenyl)-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.03,8.012,32.013,18.021,30.023,28]dotriaconta-1(32),2(10),3,5,7,11,13(18),14,16,21,23(28),29-dodecaene is CC1(C)CCC(C)(C)c2cc(N3B4c5cc6c(cc5N(c5ccc(-c7ccccc7)cc5)c5c4c(cc4c5-c5ccccc5C4(C)C)-c4cc(-c5ccccc5)ccc43)C(C)(C)CCC6(C)C)ccc21.

What is the InChIKey of 9,9,24,24,27,27-hexamethyl-15-phenyl-31-(4-phenylphenyl)-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.03,8.012,32.013,18.021,30.023,28]dotriaconta-1(32),2(10),3,5,7,11,13(18),14,16,21,23(28),29-dodecaene?

The InChIKey is RTFNJTHSZIRABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H65BN2/c1-63(2)33-34-64(3,4)53-38-47(30-31-52(53)63)70-58-32-27-45(43-21-15-12-16-22-43)37-49(58)50-39-56-60(48-23-17-18-24-51(48)67(56,9)10)62-61(50)68(70)57-40-54-55(66(7,8)36-35-65(54,5)6)41-59(57)69(62)46-28-25-44(26-29-46)42-19-13-11-14-20-42/h11-32,37-41H,33-36H2,1-10H3.

What are the key properties of 9,9,24,24,27,27-hexamethyl-15-phenyl-31-(4-phenylphenyl)-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.03,8.012,32.013,18.021,30.023,28]dotriaconta-1(32),2(10),3,5,7,11,13(18),14,16,21,23(28),29-dodecaene?

9,9,24,24,27,27-hexamethyl-15-phenyl-31-(4-phenylphenyl)-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.03,8.012,32.013,18.021,30.023,28]dotriaconta-1(32),2(10),3,5,7,11,13(18),14,16,21,23(28),29-dodecaene has a molecular weight of 909.08 g/mol, XLogP of 16.73, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 9,9,24,24,27,27-hexamethyl-15-phenyl-31-(4-phenylphenyl)-19-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-19,31-diaza-20-boraoctacyclo[18.11.1.02,10.03,8.012,32.013,18.021,30.023,28]dotriaconta-1(32),2(10),3,5,7,11,13(18),14,16,21,23(28),29-dodecaene is sourced from PubChem (CID 174015960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).