36,36-dimethyl-17-N,17-N,33-N,33-N-tetraphenyl-12,22,26,39-tetraoxa-1,5-diboradodecacyclo[25.18.1.15,13.02,25.04,23.06,11.015,20.029,37.030,35.038,46.040,45.021,47]heptatetraconta-2,4(23),6,8,10,13(47),14,16,18,20,24,27(46),28,30(35),31,33,37,40,42,44-icosaene-17,33-diamine

C67H44B2N2O4 — CID 147490768

About 36,36-dimethyl-17-N,17-N,33-N,33-N-tetraphenyl-12,22,26,39-tetraoxa-1,5-diboradodecacyclo[25.18.1.15,13.02,25.04,23.06,11.015,20.029,37.030,35.038,46.040,45.021,47]heptatetraconta-2,4(23),6,8,10,13(47),14,16,18,20,24,27(46),28,30(35),31,33,37,40,42,44-icosaene-17,33-diamine

36,36-dimethyl-17-N,17-N,33-N,33-N-tetraphenyl-12,22,26,39-tetraoxa-1,5-diboradodecacyclo[25.18.1.15,13.02,25.04,23.06,11.015,20.029,37.030,35.038,46.040,45.021,47]heptatetraconta-2,4(23),6,8,10,13(47),14,16,18,20,24,27(46),28,30(35),31,33,37,40,42,44-icosaene-17,33-diamine (PubChem CID 147490768) has the molecular formula C67H44B2N2O4 and a molecular weight of 962.72 g/mol. Its IUPAC name is 36,36-dimethyl-17-N,17-N,33-N,33-N-tetraphenyl-12,22,26,39-tetraoxa-1,5-diboradodecacyclo[25.18.1.15,13.02,25.04,23.06,11.015,20.029,37.030,35.038,46.040,45.021,47]heptatetraconta-2,4(23),6,8,10,13(47),14,16,18,20,24,27(46),28,30(35),31,33,37,40,42,44-icosaene-17,33-diamine.

Molecular Properties

• Compound Name: 36,36-dimethyl-17-N,17-N,33-N,33-N-tetraphenyl-12,22,26,39-tetraoxa-1,5-diboradodecacyclo[25.18.1.15,13.02,25.04,23.06,11.015,20.029,37.030,35.038,46.040,45.021,47]heptatetraconta-2,4(23),6,8,10,13(47),14,16,18,20,24,27(46),28,30(35),31,33,37,40,42,44-icosaene-17,33-diamine
• PubChem CID: 147490768
• Molecular Formula: C67H44B2N2O4
• Molecular Weight: 962.72 g/mol
• Exact Mass: 962.35
• IUPAC Name: 36,36-dimethyl-17-N,17-N,33-N,33-N-tetraphenyl-12,22,26,39-tetraoxa-1,5-diboradodecacyclo[25.18.1.15,13.02,25.04,23.06,11.015,20.029,37.030,35.038,46.040,45.021,47]heptatetraconta-2,4(23),6,8,10,13(47),14,16,18,20,24,27(46),28,30(35),31,33,37,40,42,44-icosaene-17,33-diamine
• SMILES: CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2cc3c4c(c21)Oc1ccccc1B4c1cc2c(cc1O3)Oc1c3c(cc4cc(N(c5ccccc5)c5ccccc5)ccc14)Oc1ccccc1B23
• InChI: InChI=1S/C67H44B2N2O4/c1-67(2)51-37-47(71(44-23-11-5-12-24-44)45-25-13-6-14-26-45)32-34-49(51)50-38-61-64-66(62(50)67)74-57-30-18-16-28-53(57)69(64)54-39-55-59(40-58(54)73-61)75-65-48-33-31-46(70(42-19-7-3-8-20-42)43-21-9-4-10-22-43)35-41(48)36-60-63(65)68(55)52-27-15-17-29-56(52)72-60/h3-40H,1-2H3
• InChIKey: FFMFYZDWIPGBKW-UHFFFAOYSA-N
• XLogP: 13.54
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	962.72
LogP ≤ 5	13.54
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 36,36-dimethyl-17-N,17-N,33-N,33-N-tetraphenyl-12,22,26,39-tetraoxa-1,5-diboradodecacyclo[25.18.1.15,13.02,25.04,23.06,11.015,20.029,37.030,35.038,46.040,45.021,47]heptatetraconta-2,4(23),6,8,10,13(47),14,16,18,20,24,27(46),28,30(35),31,33,37,40,42,44-icosaene-17,33-diamine?

The IUPAC name of 36,36-dimethyl-17-N,17-N,33-N,33-N-tetraphenyl-12,22,26,39-tetraoxa-1,5-diboradodecacyclo[25.18.1.15,13.02,25.04,23.06,11.015,20.029,37.030,35.038,46.040,45.021,47]heptatetraconta-2,4(23),6,8,10,13(47),14,16,18,20,24,27(46),28,30(35),31,33,37,40,42,44-icosaene-17,33-diamine (CID 147490768) is 36,36-dimethyl-17-N,17-N,33-N,33-N-tetraphenyl-12,22,26,39-tetraoxa-1,5-diboradodecacyclo[25.18.1.15,13.02,25.04,23.06,11.015,20.029,37.030,35.038,46.040,45.021,47]heptatetraconta-2,4(23),6,8,10,13(47),14,16,18,20,24,27(46),28,30(35),31,33,37,40,42,44-icosaene-17,33-diamine.

What is the SMILES notation for 36,36-dimethyl-17-N,17-N,33-N,33-N-tetraphenyl-12,22,26,39-tetraoxa-1,5-diboradodecacyclo[25.18.1.15,13.02,25.04,23.06,11.015,20.029,37.030,35.038,46.040,45.021,47]heptatetraconta-2,4(23),6,8,10,13(47),14,16,18,20,24,27(46),28,30(35),31,33,37,40,42,44-icosaene-17,33-diamine?

The canonical SMILES for 36,36-dimethyl-17-N,17-N,33-N,33-N-tetraphenyl-12,22,26,39-tetraoxa-1,5-diboradodecacyclo[25.18.1.15,13.02,25.04,23.06,11.015,20.029,37.030,35.038,46.040,45.021,47]heptatetraconta-2,4(23),6,8,10,13(47),14,16,18,20,24,27(46),28,30(35),31,33,37,40,42,44-icosaene-17,33-diamine is CC1(C)c2cc(N(c3ccccc3)c3ccccc3)ccc2-c2cc3c4c(c21)Oc1ccccc1B4c1cc2c(cc1O3)Oc1c3c(cc4cc(N(c5ccccc5)c5ccccc5)ccc14)Oc1ccccc1B23.

What is the InChIKey of 36,36-dimethyl-17-N,17-N,33-N,33-N-tetraphenyl-12,22,26,39-tetraoxa-1,5-diboradodecacyclo[25.18.1.15,13.02,25.04,23.06,11.015,20.029,37.030,35.038,46.040,45.021,47]heptatetraconta-2,4(23),6,8,10,13(47),14,16,18,20,24,27(46),28,30(35),31,33,37,40,42,44-icosaene-17,33-diamine?

The InChIKey is FFMFYZDWIPGBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H44B2N2O4/c1-67(2)51-37-47(71(44-23-11-5-12-24-44)45-25-13-6-14-26-45)32-34-49(51)50-38-61-64-66(62(50)67)74-57-30-18-16-28-53(57)69(64)54-39-55-59(40-58(54)73-61)75-65-48-33-31-46(70(42-19-7-3-8-20-42)43-21-9-4-10-22-43)35-41(48)36-60-63(65)68(55)52-27-15-17-29-56(52)72-60/h3-40H,1-2H3.

What are the key properties of 36,36-dimethyl-17-N,17-N,33-N,33-N-tetraphenyl-12,22,26,39-tetraoxa-1,5-diboradodecacyclo[25.18.1.15,13.02,25.04,23.06,11.015,20.029,37.030,35.038,46.040,45.021,47]heptatetraconta-2,4(23),6,8,10,13(47),14,16,18,20,24,27(46),28,30(35),31,33,37,40,42,44-icosaene-17,33-diamine?

36,36-dimethyl-17-N,17-N,33-N,33-N-tetraphenyl-12,22,26,39-tetraoxa-1,5-diboradodecacyclo[25.18.1.15,13.02,25.04,23.06,11.015,20.029,37.030,35.038,46.040,45.021,47]heptatetraconta-2,4(23),6,8,10,13(47),14,16,18,20,24,27(46),28,30(35),31,33,37,40,42,44-icosaene-17,33-diamine has a molecular weight of 962.72 g/mol, XLogP of 13.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 36,36-dimethyl-17-N,17-N,33-N,33-N-tetraphenyl-12,22,26,39-tetraoxa-1,5-diboradodecacyclo[25.18.1.15,13.02,25.04,23.06,11.015,20.029,37.030,35.038,46.040,45.021,47]heptatetraconta-2,4(23),6,8,10,13(47),14,16,18,20,24,27(46),28,30(35),31,33,37,40,42,44-icosaene-17,33-diamine is sourced from PubChem (CID 147490768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).