30-tert-butyl-N,N,23,27-tetraphenyl-17,23,25,27,33-pentaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaen-20-amine

C69H48B2N6 — CID 156680659

About 30-tert-butyl-N,N,23,27-tetraphenyl-17,23,25,27,33-pentaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaen-20-amine

30-tert-butyl-N,N,23,27-tetraphenyl-17,23,25,27,33-pentaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaen-20-amine (PubChem CID 156680659) has the molecular formula C69H48B2N6 and a molecular weight of 982.81 g/mol. Its IUPAC name is 30-tert-butyl-N,N,23,27-tetraphenyl-17,23,25,27,33-pentaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaen-20-amine.

Molecular Properties

• Compound Name: 30-tert-butyl-N,N,23,27-tetraphenyl-17,23,25,27,33-pentaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaen-20-amine
• PubChem CID: 156680659
• Molecular Formula: C69H48B2N6
• Molecular Weight: 982.81 g/mol
• Exact Mass: 982.41
• IUPAC Name: 30-tert-butyl-N,N,23,27-tetraphenyl-17,23,25,27,33-pentaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaen-20-amine
• SMILES: CC(C)(C)c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc3c(nc1N2c1ccccc1)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cccc3c4ccccc4n-2c13
• InChI: InChI=1S/C69H48B2N6/c1-69(2,3)43-38-59-63-60(39-43)76-57-36-18-16-30-49(57)51-32-20-34-53(65(51)76)70(63)55-42-56-68(72-67(55)74(59)46-26-12-6-13-27-46)75(47-28-14-7-15-29-47)61-40-48(73(44-22-8-4-9-23-44)45-24-10-5-11-25-45)41-62-64(61)71(56)54-35-21-33-52-50-31-17-19-37-58(50)77(62)66(52)54/h4-42H,1-3H3
• InChIKey: DHFUYVJZVFVQCT-UHFFFAOYSA-N
• XLogP: 13.27
• TPSA: 32.47 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	982.81
LogP ≤ 5	13.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 30-tert-butyl-N,N,23,27-tetraphenyl-17,23,25,27,33-pentaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaen-20-amine?

The IUPAC name of 30-tert-butyl-N,N,23,27-tetraphenyl-17,23,25,27,33-pentaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaen-20-amine (CID 156680659) is 30-tert-butyl-N,N,23,27-tetraphenyl-17,23,25,27,33-pentaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaen-20-amine.

What is the SMILES notation for 30-tert-butyl-N,N,23,27-tetraphenyl-17,23,25,27,33-pentaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaen-20-amine?

The canonical SMILES for 30-tert-butyl-N,N,23,27-tetraphenyl-17,23,25,27,33-pentaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaen-20-amine is CC(C)(C)c1cc2c3c(c1)-n1c4ccccc4c4cccc(c41)B3c1cc3c(nc1N2c1ccccc1)N(c1ccccc1)c1cc(N(c2ccccc2)c2ccccc2)cc2c1B3c1cccc3c4ccccc4n-2c13.

What is the InChIKey of 30-tert-butyl-N,N,23,27-tetraphenyl-17,23,25,27,33-pentaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaen-20-amine?

The InChIKey is DHFUYVJZVFVQCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H48B2N6/c1-69(2,3)43-38-59-63-60(39-43)76-57-36-18-16-30-49(57)51-32-20-34-53(65(51)76)70(63)55-42-56-68(72-67(55)74(59)46-26-12-6-13-27-46)75(47-28-14-7-15-29-47)61-40-48(73(44-22-8-4-9-23-44)45-24-10-5-11-25-45)41-62-64(61)71(56)54-35-21-33-52-50-31-17-19-37-58(50)77(62)66(52)54/h4-42H,1-3H3.

What are the key properties of 30-tert-butyl-N,N,23,27-tetraphenyl-17,23,25,27,33-pentaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaen-20-amine?

30-tert-butyl-N,N,23,27-tetraphenyl-17,23,25,27,33-pentaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaen-20-amine has a molecular weight of 982.81 g/mol, XLogP of 13.27, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 30-tert-butyl-N,N,23,27-tetraphenyl-17,23,25,27,33-pentaza-1,5-diboratridecacyclo[26.16.1.15,18.16,10.133,40.02,26.04,24.011,16.032,45.034,39.017,48.022,47.044,46]octatetraconta-2,4(24),6(48),7,9,11,13,15,18(47),19,21,25,28,30,32(45),34,36,38,40,42,44(46)-henicosaen-20-amine is sourced from PubChem (CID 156680659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).