11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19,21-decaen-5-amine

C49H49BN4 — CID 164930520

About 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19,21-decaen-5-amine

11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19,21-decaen-5-amine (PubChem CID 164930520) has the molecular formula C49H49BN4 and a molecular weight of 704.77 g/mol. Its IUPAC name is 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19,21-decaen-5-amine.

Molecular Properties

• Compound Name: 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19,21-decaen-5-amine
• PubChem CID: 164930520
• Molecular Formula: C49H49BN4
• Molecular Weight: 704.77 g/mol
• Exact Mass: 704.41
• IUPAC Name: 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19,21-decaen-5-amine
• SMILES: CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2nc3ccccc3n2-4)cc1
• InChI: InChI=1S/C49H49BN4/c1-47(2,3)32-19-23-36(24-20-32)52(37-25-21-33(22-26-37)48(4,5)6)38-27-28-39-42(31-38)53(35-15-11-10-12-16-35)43-29-34(49(7,8)9)30-44-45(43)50(39)46-51-40-17-13-14-18-41(40)54(44)46/h10-31H,1-9H3
• InChIKey: PKMVORLGMQRLHQ-UHFFFAOYSA-N
• XLogP: 11.00
• TPSA: 24.30 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.77
LogP ≤ 5	11.00
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 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19,21-decaen-5-amine?

The IUPAC name of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19,21-decaen-5-amine (CID 164930520) is 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19,21-decaen-5-amine.

What is the SMILES notation for 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19,21-decaen-5-amine?

The canonical SMILES for 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19,21-decaen-5-amine is CC(C)(C)c1ccc(N(c2ccc(C(C)(C)C)cc2)c2ccc3c(c2)N(c2ccccc2)c2cc(C(C)(C)C)cc4c2B3c2nc3ccccc3n2-4)cc1.

What is the InChIKey of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19,21-decaen-5-amine?

The InChIKey is PKMVORLGMQRLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H49BN4/c1-47(2,3)32-19-23-36(24-20-32)52(37-25-21-33(22-26-37)48(4,5)6)38-27-28-39-42(31-38)53(35-15-11-10-12-16-35)43-29-34(49(7,8)9)30-44-45(43)50(39)46-51-40-17-13-14-18-41(40)54(44)46/h10-31H,1-9H3.

What are the key properties of 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19,21-decaen-5-amine?

11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19,21-decaen-5-amine has a molecular weight of 704.77 g/mol, XLogP of 11.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-tert-butyl-N,N-bis(4-tert-butylphenyl)-8-phenyl-8,14,21-triaza-1-borahexacyclo[11.9.1.02,7.09,23.014,22.015,20]tricosa-2(7),3,5,9,11,13(23),15,17,19,21-decaen-5-amine is sourced from PubChem (CID 164930520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).