11,43-dimethyl-23,31-diphenyl-17-N,17-N,37-N,37-N-tetrakis(2,4,5-trimethylphenyl)-14,40-dithia-20,34-diaza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8(13),9,11,15,17,19(48),21(26),22,24,28(33),29,31,35(47),36,38,41(46),42,44-henicosaene-17,37-diamine

C92H77B3N4S2 — CID 169037737

About 11,43-dimethyl-23,31-diphenyl-17-N,17-N,37-N,37-N-tetrakis(2,4,5-trimethylphenyl)-14,40-dithia-20,34-diaza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8(13),9,11,15,17,19(48),21(26),22,24,28(33),29,31,35(47),36,38,41(46),42,44-henicosaene-17,37-diamine

11,43-dimethyl-23,31-diphenyl-17-N,17-N,37-N,37-N-tetrakis(2,4,5-trimethylphenyl)-14,40-dithia-20,34-diaza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8(13),9,11,15,17,19(48),21(26),22,24,28(33),29,31,35(47),36,38,41(46),42,44-henicosaene-17,37-diamine (PubChem CID 169037737) has the molecular formula C92H77B3N4S2 and a molecular weight of 1335.23 g/mol. Its IUPAC name is 11,43-dimethyl-23,31-diphenyl-17-N,17-N,37-N,37-N-tetrakis(2,4,5-trimethylphenyl)-14,40-dithia-20,34-diaza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8(13),9,11,15,17,19(48),21(26),22,24,28(33),29,31,35(47),36,38,41(46),42,44-henicosaene-17,37-diamine.

Molecular Properties

• Compound Name: 11,43-dimethyl-23,31-diphenyl-17-N,17-N,37-N,37-N-tetrakis(2,4,5-trimethylphenyl)-14,40-dithia-20,34-diaza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8(13),9,11,15,17,19(48),21(26),22,24,28(33),29,31,35(47),36,38,41(46),42,44-henicosaene-17,37-diamine
• PubChem CID: 169037737
• Molecular Formula: C92H77B3N4S2
• Molecular Weight: 1335.23 g/mol
• Exact Mass: 1334.59
• IUPAC Name: 11,43-dimethyl-23,31-diphenyl-17-N,17-N,37-N,37-N-tetrakis(2,4,5-trimethylphenyl)-14,40-dithia-20,34-diaza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8(13),9,11,15,17,19(48),21(26),22,24,28(33),29,31,35(47),36,38,41(46),42,44-henicosaene-17,37-diamine
• SMILES: Cc1ccc2c(c1)Sc1cc(N(c3cc(C)c(C)cc3C)c3cc(C)c(C)cc3C)cc3c1B2c1cc2c4c5c1N3c1cc(-c3ccccc3)ccc1B5c1ccc(-c3ccccc3)cc1N4c1cc(N(c3cc(C)c(C)cc3C)c3cc(C)c(C)cc3C)cc3c1B2c1ccc(C)cc1S3
• InChI: InChI=1S/C92H77B3N4S2/c1-50-25-29-72-84(33-50)100-86-47-68(96(76-39-56(7)52(3)35-60(76)11)77-40-57(8)53(4)36-61(77)12)45-82-88(86)94(72)74-49-75-92-90-91(74)98(82)80-43-66(64-21-17-15-18-22-64)27-31-70(80)93(90)71-32-28-67(65-23-19-16-20-24-65)44-81(71)99(92)83-46-69(48-87-89(83)95(75)73-30-26-51(2)34-85(73)101-87)97(78-41-58(9)54(5)37-62(78)13)79-42-59(10)55(6)38-63(79)14/h15-49H,1-14H3
• InChIKey: DLBBPHKTBGBZOC-UHFFFAOYSA-N
• XLogP: 18.95
• TPSA: 12.96 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 101
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1335.23
LogP ≤ 5	18.95
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 11,43-dimethyl-23,31-diphenyl-17-N,17-N,37-N,37-N-tetrakis(2,4,5-trimethylphenyl)-14,40-dithia-20,34-diaza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8(13),9,11,15,17,19(48),21(26),22,24,28(33),29,31,35(47),36,38,41(46),42,44-henicosaene-17,37-diamine?

The IUPAC name of 11,43-dimethyl-23,31-diphenyl-17-N,17-N,37-N,37-N-tetrakis(2,4,5-trimethylphenyl)-14,40-dithia-20,34-diaza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8(13),9,11,15,17,19(48),21(26),22,24,28(33),29,31,35(47),36,38,41(46),42,44-henicosaene-17,37-diamine (CID 169037737) is 11,43-dimethyl-23,31-diphenyl-17-N,17-N,37-N,37-N-tetrakis(2,4,5-trimethylphenyl)-14,40-dithia-20,34-diaza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8(13),9,11,15,17,19(48),21(26),22,24,28(33),29,31,35(47),36,38,41(46),42,44-henicosaene-17,37-diamine.

What is the SMILES notation for 11,43-dimethyl-23,31-diphenyl-17-N,17-N,37-N,37-N-tetrakis(2,4,5-trimethylphenyl)-14,40-dithia-20,34-diaza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8(13),9,11,15,17,19(48),21(26),22,24,28(33),29,31,35(47),36,38,41(46),42,44-henicosaene-17,37-diamine?

The canonical SMILES for 11,43-dimethyl-23,31-diphenyl-17-N,17-N,37-N,37-N-tetrakis(2,4,5-trimethylphenyl)-14,40-dithia-20,34-diaza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8(13),9,11,15,17,19(48),21(26),22,24,28(33),29,31,35(47),36,38,41(46),42,44-henicosaene-17,37-diamine is Cc1ccc2c(c1)Sc1cc(N(c3cc(C)c(C)cc3C)c3cc(C)c(C)cc3C)cc3c1B2c1cc2c4c5c1N3c1cc(-c3ccccc3)ccc1B5c1ccc(-c3ccccc3)cc1N4c1cc(N(c3cc(C)c(C)cc3C)c3cc(C)c(C)cc3C)cc3c1B2c1ccc(C)cc1S3.

What is the InChIKey of 11,43-dimethyl-23,31-diphenyl-17-N,17-N,37-N,37-N-tetrakis(2,4,5-trimethylphenyl)-14,40-dithia-20,34-diaza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8(13),9,11,15,17,19(48),21(26),22,24,28(33),29,31,35(47),36,38,41(46),42,44-henicosaene-17,37-diamine?

The InChIKey is DLBBPHKTBGBZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C92H77B3N4S2/c1-50-25-29-72-84(33-50)100-86-47-68(96(76-39-56(7)52(3)35-60(76)11)77-40-57(8)53(4)36-61(77)12)45-82-88(86)94(72)74-49-75-92-90-91(74)98(82)80-43-66(64-21-17-15-18-22-64)27-31-70(80)93(90)71-32-28-67(65-23-19-16-20-24-65)44-81(71)99(92)83-46-69(48-87-89(83)95(75)73-30-26-51(2)34-85(73)101-87)97(78-41-58(9)54(5)37-62(78)13)79-42-59(10)55(6)38-63(79)14/h15-49H,1-14H3.

What are the key properties of 11,43-dimethyl-23,31-diphenyl-17-N,17-N,37-N,37-N-tetrakis(2,4,5-trimethylphenyl)-14,40-dithia-20,34-diaza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8(13),9,11,15,17,19(48),21(26),22,24,28(33),29,31,35(47),36,38,41(46),42,44-henicosaene-17,37-diamine?

11,43-dimethyl-23,31-diphenyl-17-N,17-N,37-N,37-N-tetrakis(2,4,5-trimethylphenyl)-14,40-dithia-20,34-diaza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8(13),9,11,15,17,19(48),21(26),22,24,28(33),29,31,35(47),36,38,41(46),42,44-henicosaene-17,37-diamine has a molecular weight of 1335.23 g/mol, XLogP of 18.95, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 11,43-dimethyl-23,31-diphenyl-17-N,17-N,37-N,37-N-tetrakis(2,4,5-trimethylphenyl)-14,40-dithia-20,34-diaza-1,7,27-triboratridecacyclo[33.11.1.12,6.17,15.03,34.04,27.05,20.08,13.021,26.028,33.039,47.041,46.019,48]nonatetraconta-2,4,6(49),8(13),9,11,15,17,19(48),21(26),22,24,28(33),29,31,35(47),36,38,41(46),42,44-henicosaene-17,37-diamine is sourced from PubChem (CID 169037737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).