21-N,21-N,35-N,35-N-tetrakis(2-methylphenyl)-18,24,32,38-tetraphenyl-10,28,46-trioxa-18,24,32,38-tetraza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene-21,35-diamine

C92H64B2N6O3 — CID 164735507

About 21-N,21-N,35-N,35-N-tetrakis(2-methylphenyl)-18,24,32,38-tetraphenyl-10,28,46-trioxa-18,24,32,38-tetraza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene-21,35-diamine

21-N,21-N,35-N,35-N-tetrakis(2-methylphenyl)-18,24,32,38-tetraphenyl-10,28,46-trioxa-18,24,32,38-tetraza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene-21,35-diamine (PubChem CID 164735507) has the molecular formula C92H64B2N6O3 and a molecular weight of 1323.19 g/mol. Its IUPAC name is 21-N,21-N,35-N,35-N-tetrakis(2-methylphenyl)-18,24,32,38-tetraphenyl-10,28,46-trioxa-18,24,32,38-tetraza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene-21,35-diamine.

Molecular Properties

• Compound Name: 21-N,21-N,35-N,35-N-tetrakis(2-methylphenyl)-18,24,32,38-tetraphenyl-10,28,46-trioxa-18,24,32,38-tetraza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene-21,35-diamine
• PubChem CID: 164735507
• Molecular Formula: C92H64B2N6O3
• Molecular Weight: 1323.19 g/mol
• Exact Mass: 1322.52
• IUPAC Name: 21-N,21-N,35-N,35-N-tetrakis(2-methylphenyl)-18,24,32,38-tetraphenyl-10,28,46-trioxa-18,24,32,38-tetraza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene-21,35-diamine
• SMILES: Cc1ccccc1N(c1cc2c3c(c1)N(c1ccccc1)c1c(oc4ccccc14)B3c1cc3c(cc1N2c1ccccc1)oc1cc2c(cc13)B1c3oc4ccccc4c3N(c3ccccc3)c3cc(N(c4ccccc4C)c4ccccc4C)cc(c31)N2c1ccccc1)c1ccccc1C
• InChI: InChI=1S/C92H64B2N6O3/c1-57-29-17-23-43-73(57)97(74-44-24-18-30-58(74)2)65-49-79-87-81(51-65)99(63-37-13-7-14-38-63)89-67-41-21-27-47-83(67)102-91(89)93(87)71-53-69-70-54-72-78(56-86(70)101-85(69)55-77(71)95(79)61-33-9-5-10-34-61)96(62-35-11-6-12-36-62)80-50-66(98(75-45-25-19-31-59(75)3)76-46-26-20-32-60(76)4)52-82-88(80)94(72)92-90(68-42-22-28-48-84(68)103-92)100(82)64-39-15-8-16-40-64/h5-56H,1-4H3
• InChIKey: QCJPVGNTTFZMQJ-UHFFFAOYSA-N
• XLogP: 21.42
• TPSA: 58.86 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1323.19
LogP ≤ 5	21.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 21-N,21-N,35-N,35-N-tetrakis(2-methylphenyl)-18,24,32,38-tetraphenyl-10,28,46-trioxa-18,24,32,38-tetraza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene-21,35-diamine?

The IUPAC name of 21-N,21-N,35-N,35-N-tetrakis(2-methylphenyl)-18,24,32,38-tetraphenyl-10,28,46-trioxa-18,24,32,38-tetraza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene-21,35-diamine (CID 164735507) is 21-N,21-N,35-N,35-N-tetrakis(2-methylphenyl)-18,24,32,38-tetraphenyl-10,28,46-trioxa-18,24,32,38-tetraza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene-21,35-diamine.

What is the SMILES notation for 21-N,21-N,35-N,35-N-tetrakis(2-methylphenyl)-18,24,32,38-tetraphenyl-10,28,46-trioxa-18,24,32,38-tetraza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene-21,35-diamine?

The canonical SMILES for 21-N,21-N,35-N,35-N-tetrakis(2-methylphenyl)-18,24,32,38-tetraphenyl-10,28,46-trioxa-18,24,32,38-tetraza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene-21,35-diamine is Cc1ccccc1N(c1cc2c3c(c1)N(c1ccccc1)c1c(oc4ccccc14)B3c1cc3c(cc1N2c1ccccc1)oc1cc2c(cc13)B1c3oc4ccccc4c3N(c3ccccc3)c3cc(N(c4ccccc4C)c4ccccc4C)cc(c31)N2c1ccccc1)c1ccccc1C.

What is the InChIKey of 21-N,21-N,35-N,35-N-tetrakis(2-methylphenyl)-18,24,32,38-tetraphenyl-10,28,46-trioxa-18,24,32,38-tetraza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene-21,35-diamine?

The InChIKey is QCJPVGNTTFZMQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H64B2N6O3/c1-57-29-17-23-43-73(57)97(74-44-24-18-30-58(74)2)65-49-79-87-81(51-65)99(63-37-13-7-14-38-63)89-67-41-21-27-47-83(67)102-91(89)93(87)71-53-69-70-54-72-78(56-86(70)101-85(69)55-77(71)95(79)61-33-9-5-10-34-61)96(62-35-11-6-12-36-62)80-50-66(98(75-45-25-19-31-59(75)3)76-46-26-20-32-60(76)4)52-82-88(80)94(72)92-90(68-42-22-28-48-84(68)103-92)100(82)64-39-15-8-16-40-64/h5-56H,1-4H3.

What are the key properties of 21-N,21-N,35-N,35-N-tetrakis(2-methylphenyl)-18,24,32,38-tetraphenyl-10,28,46-trioxa-18,24,32,38-tetraza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene-21,35-diamine?

21-N,21-N,35-N,35-N-tetrakis(2-methylphenyl)-18,24,32,38-tetraphenyl-10,28,46-trioxa-18,24,32,38-tetraza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene-21,35-diamine has a molecular weight of 1323.19 g/mol, XLogP of 21.42, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 21-N,21-N,35-N,35-N-tetrakis(2-methylphenyl)-18,24,32,38-tetraphenyl-10,28,46-trioxa-18,24,32,38-tetraza-1,8-diboratridecacyclo[31.14.1.18,19.02,31.04,29.05,27.07,25.09,17.011,16.037,48.039,47.040,45.023,49]nonatetraconta-2,4(29),5(27),6,9(17),11,13,15,19,21,23(49),25,30,33(48),34,36,39(47),40,42,44-icosaene-21,35-diamine is sourced from PubChem (CID 164735507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).