22-(4-tert-butyl-2-phenylphenyl)-N,N,19-triphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.04,9.012,30.023,28.029,31]hentriaconta-2,4,6,8,10,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaen-25-amine

C62H46BN3 — CID 174127040

About 22-(4-tert-butyl-2-phenylphenyl)-N,N,19-triphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.04,9.012,30.023,28.029,31]hentriaconta-2,4,6,8,10,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaen-25-amine

22-(4-tert-butyl-2-phenylphenyl)-N,N,19-triphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.04,9.012,30.023,28.029,31]hentriaconta-2,4,6,8,10,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaen-25-amine (PubChem CID 174127040) has the molecular formula C62H46BN3 and a molecular weight of 843.88 g/mol. Its IUPAC name is 22-(4-tert-butyl-2-phenylphenyl)-N,N,19-triphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.04,9.012,30.023,28.029,31]hentriaconta-2,4,6,8,10,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaen-25-amine.

Molecular Properties

• Compound Name: 22-(4-tert-butyl-2-phenylphenyl)-N,N,19-triphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.04,9.012,30.023,28.029,31]hentriaconta-2,4,6,8,10,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaen-25-amine
• PubChem CID: 174127040
• Molecular Formula: C62H46BN3
• Molecular Weight: 843.88 g/mol
• Exact Mass: 843.38
• IUPAC Name: 22-(4-tert-butyl-2-phenylphenyl)-N,N,19-triphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.04,9.012,30.023,28.029,31]hentriaconta-2,4,6,8,10,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaen-25-amine
• SMILES: CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)ccc3B3c4c(cc(-c5ccccc5)cc42)-c2cccc4c5cc6ccccc6cc5n3c24)c(-c2ccccc2)c1
• InChI: InChI=1S/C62H46BN3/c1-62(2,3)46-31-34-56(52(39-46)42-21-10-5-11-22-42)65-58-40-49(64(47-25-12-6-13-26-47)48-27-14-7-15-28-48)32-33-55(58)63-60-54(36-45(38-59(60)65)41-19-8-4-9-20-41)51-30-18-29-50-53-35-43-23-16-17-24-44(43)37-57(53)66(63)61(50)51/h4-40H,1-3H3
• InChIKey: CXWMCLIQMOQZJX-UHFFFAOYSA-N
• XLogP: 15.47
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	843.88
LogP ≤ 5	15.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-(4-tert-butyl-2-phenylphenyl)-N,N,19-triphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.04,9.012,30.023,28.029,31]hentriaconta-2,4,6,8,10,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaen-25-amine?

The IUPAC name of 22-(4-tert-butyl-2-phenylphenyl)-N,N,19-triphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.04,9.012,30.023,28.029,31]hentriaconta-2,4,6,8,10,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaen-25-amine (CID 174127040) is 22-(4-tert-butyl-2-phenylphenyl)-N,N,19-triphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.04,9.012,30.023,28.029,31]hentriaconta-2,4,6,8,10,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaen-25-amine.

What is the SMILES notation for 22-(4-tert-butyl-2-phenylphenyl)-N,N,19-triphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.04,9.012,30.023,28.029,31]hentriaconta-2,4,6,8,10,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaen-25-amine?

The canonical SMILES for 22-(4-tert-butyl-2-phenylphenyl)-N,N,19-triphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.04,9.012,30.023,28.029,31]hentriaconta-2,4,6,8,10,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaen-25-amine is CC(C)(C)c1ccc(N2c3cc(N(c4ccccc4)c4ccccc4)ccc3B3c4c(cc(-c5ccccc5)cc42)-c2cccc4c5cc6ccccc6cc5n3c24)c(-c2ccccc2)c1.

What is the InChIKey of 22-(4-tert-butyl-2-phenylphenyl)-N,N,19-triphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.04,9.012,30.023,28.029,31]hentriaconta-2,4,6,8,10,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaen-25-amine?

The InChIKey is CXWMCLIQMOQZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H46BN3/c1-62(2,3)46-31-34-56(52(39-46)42-21-10-5-11-22-42)65-58-40-49(64(47-25-12-6-13-26-47)48-27-14-7-15-28-48)32-33-55(58)63-60-54(36-45(38-59(60)65)41-19-8-4-9-20-41)51-30-18-29-50-53-35-43-23-16-17-24-44(43)37-57(53)66(63)61(50)51/h4-40H,1-3H3.

What are the key properties of 22-(4-tert-butyl-2-phenylphenyl)-N,N,19-triphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.04,9.012,30.023,28.029,31]hentriaconta-2,4,6,8,10,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaen-25-amine?

22-(4-tert-butyl-2-phenylphenyl)-N,N,19-triphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.04,9.012,30.023,28.029,31]hentriaconta-2,4,6,8,10,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaen-25-amine has a molecular weight of 843.88 g/mol, XLogP of 15.47, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(4-tert-butyl-2-phenylphenyl)-N,N,19-triphenyl-1,22-diaza-29-boraoctacyclo[14.13.1.117,21.02,11.04,9.012,30.023,28.029,31]hentriaconta-2,4,6,8,10,12(30),13,15,17(31),18,20,23(28),24,26-tetradecaen-25-amine is sourced from PubChem (CID 174127040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).