23-tert-butyl-19-(4-tert-butylphenyl)-12-[2,6-di(propan-2-yl)phenyl]-11,13,19-triaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4(9),10(27),11,14(26),15,17,20(25),21,23-decaene

C49H54BN3 — CID 155714722

About 23-tert-butyl-19-(4-tert-butylphenyl)-12-[2,6-di(propan-2-yl)phenyl]-11,13,19-triaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4(9),10(27),11,14(26),15,17,20(25),21,23-decaene

23-tert-butyl-19-(4-tert-butylphenyl)-12-[2,6-di(propan-2-yl)phenyl]-11,13,19-triaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4(9),10(27),11,14(26),15,17,20(25),21,23-decaene (PubChem CID 155714722) has the molecular formula C49H54BN3 and a molecular weight of 695.80 g/mol. Its IUPAC name is 23-tert-butyl-19-(4-tert-butylphenyl)-12-[2,6-di(propan-2-yl)phenyl]-11,13,19-triaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4(9),10(27),11,14(26),15,17,20(25),21,23-decaene.

Molecular Properties

• Compound Name: 23-tert-butyl-19-(4-tert-butylphenyl)-12-[2,6-di(propan-2-yl)phenyl]-11,13,19-triaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4(9),10(27),11,14(26),15,17,20(25),21,23-decaene
• PubChem CID: 155714722
• Molecular Formula: C49H54BN3
• Molecular Weight: 695.80 g/mol
• Exact Mass: 695.44
• IUPAC Name: 23-tert-butyl-19-(4-tert-butylphenyl)-12-[2,6-di(propan-2-yl)phenyl]-11,13,19-triaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4(9),10(27),11,14(26),15,17,20(25),21,23-decaene
• SMILES: CC(C)c1cccc(C(C)C)c1-c1nc2c3c(cc4c2n1-c1cccc2c1B4c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1)CCCC3
• InChI: InChI=1S/C49H54BN3/c1-29(2)35-17-13-18-36(30(3)4)43(35)47-51-45-37-16-12-11-15-31(37)27-39-46(45)53(47)42-20-14-19-41-44(42)50(39)38-28-33(49(8,9)10)23-26-40(38)52(41)34-24-21-32(22-25-34)48(5,6)7/h13-14,17-30H,11-12,15-16H2,1-10H3
• InChIKey: BEVLGLZXUQARRL-UHFFFAOYSA-N
• XLogP: 11.03
• TPSA: 21.06 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.80
LogP ≤ 5	11.03
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 23-tert-butyl-19-(4-tert-butylphenyl)-12-[2,6-di(propan-2-yl)phenyl]-11,13,19-triaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4(9),10(27),11,14(26),15,17,20(25),21,23-decaene?

The IUPAC name of 23-tert-butyl-19-(4-tert-butylphenyl)-12-[2,6-di(propan-2-yl)phenyl]-11,13,19-triaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4(9),10(27),11,14(26),15,17,20(25),21,23-decaene (CID 155714722) is 23-tert-butyl-19-(4-tert-butylphenyl)-12-[2,6-di(propan-2-yl)phenyl]-11,13,19-triaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4(9),10(27),11,14(26),15,17,20(25),21,23-decaene.

What is the SMILES notation for 23-tert-butyl-19-(4-tert-butylphenyl)-12-[2,6-di(propan-2-yl)phenyl]-11,13,19-triaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4(9),10(27),11,14(26),15,17,20(25),21,23-decaene?

The canonical SMILES for 23-tert-butyl-19-(4-tert-butylphenyl)-12-[2,6-di(propan-2-yl)phenyl]-11,13,19-triaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4(9),10(27),11,14(26),15,17,20(25),21,23-decaene is CC(C)c1cccc(C(C)C)c1-c1nc2c3c(cc4c2n1-c1cccc2c1B4c1cc(C(C)(C)C)ccc1N2c1ccc(C(C)(C)C)cc1)CCCC3.

What is the InChIKey of 23-tert-butyl-19-(4-tert-butylphenyl)-12-[2,6-di(propan-2-yl)phenyl]-11,13,19-triaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4(9),10(27),11,14(26),15,17,20(25),21,23-decaene?

The InChIKey is BEVLGLZXUQARRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H54BN3/c1-29(2)35-17-13-18-36(30(3)4)43(35)47-51-45-37-16-12-11-15-31(37)27-39-46(45)53(47)42-20-14-19-41-44(42)50(39)38-28-33(49(8,9)10)23-26-40(38)52(41)34-24-21-32(22-25-34)48(5,6)7/h13-14,17-30H,11-12,15-16H2,1-10H3.

What are the key properties of 23-tert-butyl-19-(4-tert-butylphenyl)-12-[2,6-di(propan-2-yl)phenyl]-11,13,19-triaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4(9),10(27),11,14(26),15,17,20(25),21,23-decaene?

23-tert-butyl-19-(4-tert-butylphenyl)-12-[2,6-di(propan-2-yl)phenyl]-11,13,19-triaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4(9),10(27),11,14(26),15,17,20(25),21,23-decaene has a molecular weight of 695.80 g/mol, XLogP of 11.03, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 23-tert-butyl-19-(4-tert-butylphenyl)-12-[2,6-di(propan-2-yl)phenyl]-11,13,19-triaza-1-boraheptacyclo[12.11.1.12,10.04,9.018,26.020,25.013,27]heptacosa-2,4(9),10(27),11,14(26),15,17,20(25),21,23-decaene is sourced from PubChem (CID 155714722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).