9,25,41-trimethyl-N,N,27,30-tetraphenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6(11),7,9,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaen-48-amine

C69H46B2N4O — CID 159176815

About 9,25,41-trimethyl-N,N,27,30-tetraphenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6(11),7,9,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaen-48-amine

9,25,41-trimethyl-N,N,27,30-tetraphenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6(11),7,9,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaen-48-amine (PubChem CID 159176815) has the molecular formula C69H46B2N4O and a molecular weight of 968.78 g/mol. Its IUPAC name is 9,25,41-trimethyl-N,N,27,30-tetraphenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6(11),7,9,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaen-48-amine.

Molecular Properties

• Compound Name: 9,25,41-trimethyl-N,N,27,30-tetraphenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6(11),7,9,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaen-48-amine
• PubChem CID: 159176815
• Molecular Formula: C69H46B2N4O
• Molecular Weight: 968.78 g/mol
• Exact Mass: 968.39
• IUPAC Name: 9,25,41-trimethyl-N,N,27,30-tetraphenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6(11),7,9,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaen-48-amine
• SMILES: Cc1ccc2c(c1)-n1c3ccccc3c3c(-c4ccccc4)cc4c(c31)B2c1cc2c(c(C)c1N4c1ccccc1)Oc1cc(N(c3ccccc3)c3ccccc3)c3c4ccccc4n4c3c1B2c1ccc(C)cc1-4
• InChI: InChI=1S/C69H46B2N4O/c1-41-32-34-51-57(36-41)74-55-30-18-16-28-48(55)62-50(44-20-8-4-9-21-44)38-60-64(67(62)74)70(51)53-39-54-69(43(3)66(53)73(60)47-26-14-7-15-27-47)76-61-40-59(72(45-22-10-5-11-23-45)46-24-12-6-13-25-46)63-49-29-17-19-31-56(49)75-58-37-42(2)33-35-52(58)71(54)65(61)68(63)75/h4-40H,1-3H3
• InChIKey: PAFGCOLXQVRZHU-UHFFFAOYSA-N
• XLogP: 13.49
• TPSA: 25.57 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.78
LogP ≤ 5	13.49
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 9,25,41-trimethyl-N,N,27,30-tetraphenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6(11),7,9,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaen-48-amine?

The IUPAC name of 9,25,41-trimethyl-N,N,27,30-tetraphenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6(11),7,9,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaen-48-amine (CID 159176815) is 9,25,41-trimethyl-N,N,27,30-tetraphenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6(11),7,9,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaen-48-amine.

What is the SMILES notation for 9,25,41-trimethyl-N,N,27,30-tetraphenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6(11),7,9,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaen-48-amine?

The canonical SMILES for 9,25,41-trimethyl-N,N,27,30-tetraphenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6(11),7,9,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaen-48-amine is Cc1ccc2c(c1)-n1c3ccccc3c3c(-c4ccccc4)cc4c(c31)B2c1cc2c(c(C)c1N4c1ccccc1)Oc1cc(N(c3ccccc3)c3ccccc3)c3c4ccccc4n4c3c1B2c1ccc(C)cc1-4.

What is the InChIKey of 9,25,41-trimethyl-N,N,27,30-tetraphenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6(11),7,9,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaen-48-amine?

The InChIKey is PAFGCOLXQVRZHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H46B2N4O/c1-41-32-34-51-57(36-41)74-55-30-18-16-28-48(55)62-50(44-20-8-4-9-21-44)38-60-64(67(62)74)70(51)53-39-54-69(43(3)66(53)73(60)47-26-14-7-15-27-47)76-61-40-59(72(45-22-10-5-11-23-45)46-24-12-6-13-25-46)63-49-29-17-19-31-56(49)75-58-37-42(2)33-35-52(58)71(54)65(61)68(63)75/h4-40H,1-3H3.

What are the key properties of 9,25,41-trimethyl-N,N,27,30-tetraphenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6(11),7,9,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaen-48-amine?

9,25,41-trimethyl-N,N,27,30-tetraphenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6(11),7,9,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaen-48-amine has a molecular weight of 968.78 g/mol, XLogP of 13.49, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9,25,41-trimethyl-N,N,27,30-tetraphenyl-23-oxa-12,27,38-triaza-1,5-diboratridecacyclo[29.13.2.219,22.02,26.04,24.05,21.06,11.012,20.013,18.028,45.032,37.038,46.039,44]octatetraconta-2,4(24),6(11),7,9,13,15,17,19,21,25,28(45),29,31(46),32,34,36,39(44),40,42,47-henicosaen-48-amine is sourced from PubChem (CID 159176815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).