27-tert-butyl-31-(4-tert-butylphenyl)-N,N-diphenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25(30),26,28,32,34-heptadecaen-34-amine

C60H48BN3 — CID 176826206

About 27-tert-butyl-31-(4-tert-butylphenyl)-N,N-diphenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25(30),26,28,32,34-heptadecaen-34-amine

27-tert-butyl-31-(4-tert-butylphenyl)-N,N-diphenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25(30),26,28,32,34-heptadecaen-34-amine (PubChem CID 176826206) has the molecular formula C60H48BN3 and a molecular weight of 821.88 g/mol. Its IUPAC name is 27-tert-butyl-31-(4-tert-butylphenyl)-N,N-diphenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25(30),26,28,32,34-heptadecaen-34-amine.

Molecular Properties

• Compound Name: 27-tert-butyl-31-(4-tert-butylphenyl)-N,N-diphenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25(30),26,28,32,34-heptadecaen-34-amine
• PubChem CID: 176826206
• Molecular Formula: C60H48BN3
• Molecular Weight: 821.88 g/mol
• Exact Mass: 821.39
• IUPAC Name: 27-tert-butyl-31-(4-tert-butylphenyl)-N,N-diphenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25(30),26,28,32,34-heptadecaen-34-amine
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cc(N(c2ccccc2)c2ccccc2)cc4-n2c4ccc5cccc6c5c4c4c(ccc3c42)-c2ccccc2-6)cc1
• InChI: InChI=1S/C60H48BN3/c1-59(2,3)38-25-28-42(29-26-38)63-50-33-27-39(60(4,5)6)34-49(50)61-48-31-30-47-45-22-14-13-21-44(45)46-23-15-16-37-24-32-51-56(54(37)46)55(47)58(48)64(51)53-36-43(35-52(63)57(53)61)62(40-17-9-7-10-18-40)41-19-11-8-12-20-41/h7-36H,1-6H3
• InChIKey: YPHFZILVYXWGCR-UHFFFAOYSA-N
• XLogP: 14.26
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.88
LogP ≤ 5	14.26
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 27-tert-butyl-31-(4-tert-butylphenyl)-N,N-diphenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25(30),26,28,32,34-heptadecaen-34-amine?

The IUPAC name of 27-tert-butyl-31-(4-tert-butylphenyl)-N,N-diphenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25(30),26,28,32,34-heptadecaen-34-amine (CID 176826206) is 27-tert-butyl-31-(4-tert-butylphenyl)-N,N-diphenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25(30),26,28,32,34-heptadecaen-34-amine.

What is the SMILES notation for 27-tert-butyl-31-(4-tert-butylphenyl)-N,N-diphenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25(30),26,28,32,34-heptadecaen-34-amine?

The canonical SMILES for 27-tert-butyl-31-(4-tert-butylphenyl)-N,N-diphenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25(30),26,28,32,34-heptadecaen-34-amine is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4c2cc(N(c2ccccc2)c2ccccc2)cc4-n2c4ccc5cccc6c5c4c4c(ccc3c42)-c2ccccc2-6)cc1.

What is the InChIKey of 27-tert-butyl-31-(4-tert-butylphenyl)-N,N-diphenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25(30),26,28,32,34-heptadecaen-34-amine?

The InChIKey is YPHFZILVYXWGCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H48BN3/c1-59(2,3)38-25-28-42(29-26-38)63-50-33-27-39(60(4,5)6)34-49(50)61-48-31-30-47-45-22-14-13-21-44(45)46-23-15-16-37-24-32-51-56(54(37)46)55(47)58(48)64(51)53-36-43(35-52(63)57(53)61)62(40-17-9-7-10-18-40)41-19-11-8-12-20-41/h7-36H,1-6H3.

What are the key properties of 27-tert-butyl-31-(4-tert-butylphenyl)-N,N-diphenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25(30),26,28,32,34-heptadecaen-34-amine?

27-tert-butyl-31-(4-tert-butylphenyl)-N,N-diphenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25(30),26,28,32,34-heptadecaen-34-amine has a molecular weight of 821.88 g/mol, XLogP of 14.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27-tert-butyl-31-(4-tert-butylphenyl)-N,N-diphenyl-2,31-diaza-24-boradecacyclo[22.11.1.15,9.02,6.03,23.04,20.014,19.025,30.032,36.013,37]heptatriaconta-1(36),3(23),4(20),5,7,9(37),10,12,14,16,18,21,25(30),26,28,32,34-heptadecaen-34-amine is sourced from PubChem (CID 176826206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).