N,N-bis(4-butylphenyl)-4-(2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-1-yl)aniline

C43H41BN2O2 — CID 101395368

About N,N-bis(4-butylphenyl)-4-(2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-1-yl)aniline

N,N-bis(4-butylphenyl)-4-(2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-1-yl)aniline (PubChem CID 101395368) has the molecular formula C43H41BN2O2 and a molecular weight of 628.62 g/mol. Its IUPAC name is N,N-bis(4-butylphenyl)-4-(2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-1-yl)aniline.

Molecular Properties

• Compound Name: N,N-bis(4-butylphenyl)-4-(2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-1-yl)aniline
• PubChem CID: 101395368
• Molecular Formula: C43H41BN2O2
• Molecular Weight: 628.62 g/mol
• Exact Mass: 628.33
• IUPAC Name: N,N-bis(4-butylphenyl)-4-(2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-1-yl)aniline
• SMILES: CCCCc1ccc(N(c2ccc(CCCC)cc2)c2ccc([B-]34Oc5ccccc5-c5cccc([n+]53)-c3ccccc3O4)cc2)cc1
• InChI: InChI=1S/C43H41BN2O2/c1-3-5-12-32-20-26-35(27-21-32)45(36-28-22-33(23-29-36)13-6-4-2)37-30-24-34(25-31-37)44-46-40(38-14-7-9-18-42(38)47-44)16-11-17-41(46)39-15-8-10-19-43(39)48-44/h7-11,14-31H,3-6,12-13H2,1-2H3
• InChIKey: QLRQCCYGCRPACU-UHFFFAOYSA-N
• XLogP: 9.94
• TPSA: 25.58 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.62
LogP ≤ 5	9.94
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 N,N-bis(4-butylphenyl)-4-(2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-1-yl)aniline?

The IUPAC name of N,N-bis(4-butylphenyl)-4-(2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-1-yl)aniline (CID 101395368) is N,N-bis(4-butylphenyl)-4-(2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-1-yl)aniline.

What is the SMILES notation for N,N-bis(4-butylphenyl)-4-(2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-1-yl)aniline?

The canonical SMILES for N,N-bis(4-butylphenyl)-4-(2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-1-yl)aniline is CCCCc1ccc(N(c2ccc(CCCC)cc2)c2ccc([B-]34Oc5ccccc5-c5cccc([n+]53)-c3ccccc3O4)cc2)cc1.

What is the InChIKey of N,N-bis(4-butylphenyl)-4-(2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-1-yl)aniline?

The InChIKey is QLRQCCYGCRPACU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H41BN2O2/c1-3-5-12-32-20-26-35(27-21-32)45(36-28-22-33(23-29-36)13-6-4-2)37-30-24-34(25-31-37)44-46-40(38-14-7-9-18-42(38)47-44)16-11-17-41(46)39-15-8-10-19-43(39)48-44/h7-11,14-31H,3-6,12-13H2,1-2H3.

What are the key properties of N,N-bis(4-butylphenyl)-4-(2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-1-yl)aniline?

N,N-bis(4-butylphenyl)-4-(2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-1-yl)aniline has a molecular weight of 628.62 g/mol, XLogP of 9.94, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-bis(4-butylphenyl)-4-(2,20-dioxa-21-azonia-1-boranuidapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-3,5,7,9(21),10,12,14,16,18-nonaen-1-yl)aniline is sourced from PubChem (CID 101395368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).