25-tert-butyl-21-(4-tert-butylphenyl)-4,18-dimethyl-N,N-bis(4-methylphenyl)-15-oxa-29-thia-4,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-12-amine

C56H52BN3OS — CID 171448812

About 25-tert-butyl-21-(4-tert-butylphenyl)-4,18-dimethyl-N,N-bis(4-methylphenyl)-15-oxa-29-thia-4,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-12-amine

25-tert-butyl-21-(4-tert-butylphenyl)-4,18-dimethyl-N,N-bis(4-methylphenyl)-15-oxa-29-thia-4,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-12-amine (PubChem CID 171448812) has the molecular formula C56H52BN3OS and a molecular weight of 825.93 g/mol. Its IUPAC name is 25-tert-butyl-21-(4-tert-butylphenyl)-4,18-dimethyl-N,N-bis(4-methylphenyl)-15-oxa-29-thia-4,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-12-amine.

Molecular Properties

• Compound Name: 25-tert-butyl-21-(4-tert-butylphenyl)-4,18-dimethyl-N,N-bis(4-methylphenyl)-15-oxa-29-thia-4,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-12-amine
• PubChem CID: 171448812
• Molecular Formula: C56H52BN3OS
• Molecular Weight: 825.93 g/mol
• Exact Mass: 825.39
• IUPAC Name: 25-tert-butyl-21-(4-tert-butylphenyl)-4,18-dimethyl-N,N-bis(4-methylphenyl)-15-oxa-29-thia-4,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-12-amine
• SMILES: Cc1ccc(N(c2ccc(C)cc2)c2cc3c(c4c2c2ccccc2n4C)B2c4sc5ccc(C(C)(C)C)cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C)cc(c42)O3)cc1
• InChI: InChI=1S/C56H52BN3OS/c1-33-15-22-38(23-16-33)59(39-24-17-34(2)18-25-39)44-32-47-51(53-49(44)41-13-11-12-14-43(41)58(53)10)57-50-45(29-35(3)30-46(50)61-47)60(40-26-19-36(20-27-40)55(4,5)6)52-42-31-37(56(7,8)9)21-28-48(42)62-54(52)57/h11-32H,1-10H3
• InChIKey: BYQHHZBXVLDJQO-UHFFFAOYSA-N
• XLogP: 13.94
• TPSA: 20.64 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.93
LogP ≤ 5	13.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-tert-butyl-21-(4-tert-butylphenyl)-4,18-dimethyl-N,N-bis(4-methylphenyl)-15-oxa-29-thia-4,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-12-amine?

The IUPAC name of 25-tert-butyl-21-(4-tert-butylphenyl)-4,18-dimethyl-N,N-bis(4-methylphenyl)-15-oxa-29-thia-4,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-12-amine (CID 171448812) is 25-tert-butyl-21-(4-tert-butylphenyl)-4,18-dimethyl-N,N-bis(4-methylphenyl)-15-oxa-29-thia-4,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-12-amine.

What is the SMILES notation for 25-tert-butyl-21-(4-tert-butylphenyl)-4,18-dimethyl-N,N-bis(4-methylphenyl)-15-oxa-29-thia-4,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-12-amine?

The canonical SMILES for 25-tert-butyl-21-(4-tert-butylphenyl)-4,18-dimethyl-N,N-bis(4-methylphenyl)-15-oxa-29-thia-4,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-12-amine is Cc1ccc(N(c2ccc(C)cc2)c2cc3c(c4c2c2ccccc2n4C)B2c4sc5ccc(C(C)(C)C)cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C)cc(c42)O3)cc1.

What is the InChIKey of 25-tert-butyl-21-(4-tert-butylphenyl)-4,18-dimethyl-N,N-bis(4-methylphenyl)-15-oxa-29-thia-4,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-12-amine?

The InChIKey is BYQHHZBXVLDJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H52BN3OS/c1-33-15-22-38(23-16-33)59(39-24-17-34(2)18-25-39)44-32-47-51(53-49(44)41-13-11-12-14-43(41)58(53)10)57-50-45(29-35(3)30-46(50)61-47)60(40-26-19-36(20-27-40)55(4,5)6)52-42-31-37(56(7,8)9)21-28-48(42)62-54(52)57/h11-32H,1-10H3.

What are the key properties of 25-tert-butyl-21-(4-tert-butylphenyl)-4,18-dimethyl-N,N-bis(4-methylphenyl)-15-oxa-29-thia-4,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-12-amine?

25-tert-butyl-21-(4-tert-butylphenyl)-4,18-dimethyl-N,N-bis(4-methylphenyl)-15-oxa-29-thia-4,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-12-amine has a molecular weight of 825.93 g/mol, XLogP of 13.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-21-(4-tert-butylphenyl)-4,18-dimethyl-N,N-bis(4-methylphenyl)-15-oxa-29-thia-4,21-diaza-1-boraoctacyclo[14.14.1.02,14.03,11.05,10.020,31.022,30.023,28]hentriaconta-2(14),3(11),5,7,9,12,16,18,20(31),22(30),23(28),24,26-tridecaen-12-amine is sourced from PubChem (CID 171448812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).