N,N-diphenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.14,8.132,36.02,22.09,14.015,20.019,23.024,51.029,33.030,50.031,47.041,46.021,53.040,52]tripentaconta-2,4(53),5,7,9,11,13,15(20),16,18,21,24(51),25,27,30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaen-26-amine

C62H34BN3 — CID 176825872

About N,N-diphenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.14,8.132,36.02,22.09,14.015,20.019,23.024,51.029,33.030,50.031,47.041,46.021,53.040,52]tripentaconta-2,4(53),5,7,9,11,13,15(20),16,18,21,24(51),25,27,30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaen-26-amine

N,N-diphenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.14,8.132,36.02,22.09,14.015,20.019,23.024,51.029,33.030,50.031,47.041,46.021,53.040,52]tripentaconta-2,4(53),5,7,9,11,13,15(20),16,18,21,24(51),25,27,30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaen-26-amine (PubChem CID 176825872) has the molecular formula C62H34BN3 and a molecular weight of 831.79 g/mol. Its IUPAC name is N,N-diphenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.14,8.132,36.02,22.09,14.015,20.019,23.024,51.029,33.030,50.031,47.041,46.021,53.040,52]tripentaconta-2,4(53),5,7,9,11,13,15(20),16,18,21,24(51),25,27,30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaen-26-amine.

Molecular Properties

• Compound Name: N,N-diphenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.14,8.132,36.02,22.09,14.015,20.019,23.024,51.029,33.030,50.031,47.041,46.021,53.040,52]tripentaconta-2,4(53),5,7,9,11,13,15(20),16,18,21,24(51),25,27,30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaen-26-amine
• PubChem CID: 176825872
• Molecular Formula: C62H34BN3
• Molecular Weight: 831.79 g/mol
• Exact Mass: 831.28
• IUPAC Name: N,N-diphenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.14,8.132,36.02,22.09,14.015,20.019,23.024,51.029,33.030,50.031,47.041,46.021,53.040,52]tripentaconta-2,4(53),5,7,9,11,13,15(20),16,18,21,24(51),25,27,30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaen-26-amine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5cccc6c5c5c7c(cccc7cc(c52)B4c2ccc4c5c7c8c(cccc8ccc7n-3c25)-c2ccccc2-4)-c2ccccc2-6)cc1
• InChI: InChI=1S/C62H34BN3/c1-3-16-37(17-4-1)64(38-18-5-2-6-19-38)39-33-52-60-53(34-39)66-51-31-28-35-14-11-24-44-41-21-8-10-23-43(41)47-29-30-48(61(66)57(47)58(51)54(35)44)63(60)49-32-36-15-12-25-45-40-20-7-9-22-42(40)46-26-13-27-50-56(46)59(55(36)45)62(49)65(50)52/h1-34H
• InChIKey: OITYICPCAFMFNJ-UHFFFAOYSA-N
• XLogP: 14.09
• TPSA: 13.10 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.79
LogP ≤ 5	14.09
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-diphenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.14,8.132,36.02,22.09,14.015,20.019,23.024,51.029,33.030,50.031,47.041,46.021,53.040,52]tripentaconta-2,4(53),5,7,9,11,13,15(20),16,18,21,24(51),25,27,30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaen-26-amine?

The IUPAC name of N,N-diphenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.14,8.132,36.02,22.09,14.015,20.019,23.024,51.029,33.030,50.031,47.041,46.021,53.040,52]tripentaconta-2,4(53),5,7,9,11,13,15(20),16,18,21,24(51),25,27,30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaen-26-amine (CID 176825872) is N,N-diphenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.14,8.132,36.02,22.09,14.015,20.019,23.024,51.029,33.030,50.031,47.041,46.021,53.040,52]tripentaconta-2,4(53),5,7,9,11,13,15(20),16,18,21,24(51),25,27,30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaen-26-amine.

What is the SMILES notation for N,N-diphenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.14,8.132,36.02,22.09,14.015,20.019,23.024,51.029,33.030,50.031,47.041,46.021,53.040,52]tripentaconta-2,4(53),5,7,9,11,13,15(20),16,18,21,24(51),25,27,30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaen-26-amine?

The canonical SMILES for N,N-diphenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.14,8.132,36.02,22.09,14.015,20.019,23.024,51.029,33.030,50.031,47.041,46.021,53.040,52]tripentaconta-2,4(53),5,7,9,11,13,15(20),16,18,21,24(51),25,27,30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaen-26-amine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)-n2c5cccc6c5c5c7c(cccc7cc(c52)B4c2ccc4c5c7c8c(cccc8ccc7n-3c25)-c2ccccc2-4)-c2ccccc2-6)cc1.

What is the InChIKey of N,N-diphenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.14,8.132,36.02,22.09,14.015,20.019,23.024,51.029,33.030,50.031,47.041,46.021,53.040,52]tripentaconta-2,4(53),5,7,9,11,13,15(20),16,18,21,24(51),25,27,30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaen-26-amine?

The InChIKey is OITYICPCAFMFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H34BN3/c1-3-16-37(17-4-1)64(38-18-5-2-6-19-38)39-33-52-60-53(34-39)66-51-31-28-35-14-11-24-44-41-21-8-10-23-43(41)47-29-30-48(61(66)57(47)58(51)54(35)44)63(60)49-32-36-15-12-25-45-40-20-7-9-22-42(40)46-26-13-27-50-56(46)59(55(36)45)62(49)65(50)52/h1-34H.

What are the key properties of N,N-diphenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.14,8.132,36.02,22.09,14.015,20.019,23.024,51.029,33.030,50.031,47.041,46.021,53.040,52]tripentaconta-2,4(53),5,7,9,11,13,15(20),16,18,21,24(51),25,27,30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaen-26-amine?

N,N-diphenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.14,8.132,36.02,22.09,14.015,20.019,23.024,51.029,33.030,50.031,47.041,46.021,53.040,52]tripentaconta-2,4(53),5,7,9,11,13,15(20),16,18,21,24(51),25,27,30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaen-26-amine has a molecular weight of 831.79 g/mol, XLogP of 14.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-diphenyl-23,29-diaza-1-borapentadecacyclo[26.22.1.14,8.132,36.02,22.09,14.015,20.019,23.024,51.029,33.030,50.031,47.041,46.021,53.040,52]tripentaconta-2,4(53),5,7,9,11,13,15(20),16,18,21,24(51),25,27,30(50),31(47),32,34,36(52),37,39,41,43,45,48-pentacosaen-26-amine is sourced from PubChem (CID 176825872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).