N,N,18-tris(4-tert-butylphenyl)-24-(9,9-dimethylfluoren-4-yl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaen-27-amine

C74H70BN3S — CID 168794522

About N,N,18-tris(4-tert-butylphenyl)-24-(9,9-dimethylfluoren-4-yl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaen-27-amine

N,N,18-tris(4-tert-butylphenyl)-24-(9,9-dimethylfluoren-4-yl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaen-27-amine (PubChem CID 168794522) has the molecular formula C74H70BN3S and a molecular weight of 1044.27 g/mol. Its IUPAC name is N,N,18-tris(4-tert-butylphenyl)-24-(9,9-dimethylfluoren-4-yl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaen-27-amine.

Molecular Properties

• Compound Name: N,N,18-tris(4-tert-butylphenyl)-24-(9,9-dimethylfluoren-4-yl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaen-27-amine
• PubChem CID: 168794522
• Molecular Formula: C74H70BN3S
• Molecular Weight: 1044.27 g/mol
• Exact Mass: 1043.54
• IUPAC Name: N,N,18-tris(4-tert-butylphenyl)-24-(9,9-dimethylfluoren-4-yl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaen-27-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4c2-c2ccccc2C4(C)C)c2cccc4c2B3c2sc3cc5c(cc3c2N4c2ccc(C(C)(C)C)cc2)-c2ccccc2C5(C)C)cc1
• InChI: InChI=1S/C74H70BN3S/c1-70(2,3)45-28-34-48(35-29-45)76(49-36-30-46(31-37-49)71(4,5)6)51-40-41-60-64(42-51)78(61-25-18-24-58-66(61)53-21-15-17-23-57(53)73(58,10)11)63-27-19-26-62-67(63)75(60)69-68(77(62)50-38-32-47(33-39-50)72(7,8)9)55-43-54-52-20-14-16-22-56(52)74(12,13)59(54)44-65(55)79-69/h14-44H,1-13H3
• InChIKey: VECNXRVSUINLKL-UHFFFAOYSA-N
• XLogP: 18.96
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1044.27
LogP ≤ 5	18.96
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 N,N,18-tris(4-tert-butylphenyl)-24-(9,9-dimethylfluoren-4-yl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaen-27-amine?

The IUPAC name of N,N,18-tris(4-tert-butylphenyl)-24-(9,9-dimethylfluoren-4-yl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaen-27-amine (CID 168794522) is N,N,18-tris(4-tert-butylphenyl)-24-(9,9-dimethylfluoren-4-yl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaen-27-amine.

What is the SMILES notation for N,N,18-tris(4-tert-butylphenyl)-24-(9,9-dimethylfluoren-4-yl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaen-27-amine?

The canonical SMILES for N,N,18-tris(4-tert-butylphenyl)-24-(9,9-dimethylfluoren-4-yl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaen-27-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2cccc4c2-c2ccccc2C4(C)C)c2cccc4c2B3c2sc3cc5c(cc3c2N4c2ccc(C(C)(C)C)cc2)-c2ccccc2C5(C)C)cc1.

What is the InChIKey of N,N,18-tris(4-tert-butylphenyl)-24-(9,9-dimethylfluoren-4-yl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaen-27-amine?

The InChIKey is VECNXRVSUINLKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H70BN3S/c1-70(2,3)45-28-34-48(35-29-45)76(49-36-30-46(31-37-49)71(4,5)6)51-40-41-60-64(42-51)78(61-25-18-24-58-66(61)53-21-15-17-23-57(53)73(58,10)11)63-27-19-26-62-67(63)75(60)69-68(77(62)50-38-32-47(33-39-50)72(7,8)9)55-43-54-52-20-14-16-22-56(52)74(12,13)59(54)44-65(55)79-69/h14-44H,1-13H3.

What are the key properties of N,N,18-tris(4-tert-butylphenyl)-24-(9,9-dimethylfluoren-4-yl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaen-27-amine?

N,N,18-tris(4-tert-butylphenyl)-24-(9,9-dimethylfluoren-4-yl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaen-27-amine has a molecular weight of 1044.27 g/mol, XLogP of 18.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N,N,18-tris(4-tert-butylphenyl)-24-(9,9-dimethylfluoren-4-yl)-7,7-dimethyl-3-thia-18,24-diaza-1-boraoctacyclo[17.11.1.02,17.04,16.06,14.08,13.023,31.025,30]hentriaconta-2(17),4,6(14),8,10,12,15,19(31),20,22,25(30),26,28-tridecaen-27-amine is sourced from PubChem (CID 168794522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).