31-tert-butyl-28,34-bis(2,6-diphenylphenyl)-4,58-dioxa-17,45-dithia-24,28,34,38-tetraza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene

C94H61B3N4O2S2 — CID 176830476

About 31-tert-butyl-28,34-bis(2,6-diphenylphenyl)-4,58-dioxa-17,45-dithia-24,28,34,38-tetraza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene

31-tert-butyl-28,34-bis(2,6-diphenylphenyl)-4,58-dioxa-17,45-dithia-24,28,34,38-tetraza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene (PubChem CID 176830476) has the molecular formula C94H61B3N4O2S2 and a molecular weight of 1375.12 g/mol. Its IUPAC name is 31-tert-butyl-28,34-bis(2,6-diphenylphenyl)-4,58-dioxa-17,45-dithia-24,28,34,38-tetraza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene.

Molecular Properties

• Compound Name: 31-tert-butyl-28,34-bis(2,6-diphenylphenyl)-4,58-dioxa-17,45-dithia-24,28,34,38-tetraza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene
• PubChem CID: 176830476
• Molecular Formula: C94H61B3N4O2S2
• Molecular Weight: 1375.12 g/mol
• Exact Mass: 1374.45
• IUPAC Name: 31-tert-butyl-28,34-bis(2,6-diphenylphenyl)-4,58-dioxa-17,45-dithia-24,28,34,38-tetraza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc4c5c(c1B3c1c(cc3c6c1Oc1ccccc1B6c1cccc6c1N3c1ccccc1S6)N2c1c(-c2ccccc2)cccc1-c1ccccc1)Oc1ccccc1B5c1cccc2c1N4c1ccccc1S2
• InChI: InChI=1S/C94H61B3N4O2S2/c1-94(2,3)60-52-71-83-72(53-60)101(89-63(58-32-12-6-13-33-58)38-25-39-64(89)59-34-14-7-15-35-59)76-55-74-85-93(103-78-47-21-17-41-66(78)96(85)68-43-27-51-82-91(68)99(74)70-45-19-23-49-80(70)105-82)87(76)97(83)86-75(100(71)88-61(56-28-8-4-9-29-56)36-24-37-62(88)57-30-10-5-11-31-57)54-73-84-92(86)102-77-46-20-16-40-65(77)95(84)67-42-26-50-81-90(67)98(73)69-44-18-22-48-79(69)104-81/h4-55H,1-3H3
• InChIKey: NMJAKFJWTDREOC-UHFFFAOYSA-N
• XLogP: 19.47
• TPSA: 31.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1375.12
LogP ≤ 5	19.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 31-tert-butyl-28,34-bis(2,6-diphenylphenyl)-4,58-dioxa-17,45-dithia-24,28,34,38-tetraza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene?

The IUPAC name of 31-tert-butyl-28,34-bis(2,6-diphenylphenyl)-4,58-dioxa-17,45-dithia-24,28,34,38-tetraza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene (CID 176830476) is 31-tert-butyl-28,34-bis(2,6-diphenylphenyl)-4,58-dioxa-17,45-dithia-24,28,34,38-tetraza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene.

What is the SMILES notation for 31-tert-butyl-28,34-bis(2,6-diphenylphenyl)-4,58-dioxa-17,45-dithia-24,28,34,38-tetraza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene?

The canonical SMILES for 31-tert-butyl-28,34-bis(2,6-diphenylphenyl)-4,58-dioxa-17,45-dithia-24,28,34,38-tetraza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene is CC(C)(C)c1cc2c3c(c1)N(c1c(-c4ccccc4)cccc1-c1ccccc1)c1cc4c5c(c1B3c1c(cc3c6c1Oc1ccccc1B6c1cccc6c1N3c1ccccc1S6)N2c1c(-c2ccccc2)cccc1-c1ccccc1)Oc1ccccc1B5c1cccc2c1N4c1ccccc1S2.

What is the InChIKey of 31-tert-butyl-28,34-bis(2,6-diphenylphenyl)-4,58-dioxa-17,45-dithia-24,28,34,38-tetraza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene?

The InChIKey is NMJAKFJWTDREOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C94H61B3N4O2S2/c1-94(2,3)60-52-71-83-72(53-60)101(89-63(58-32-12-6-13-33-58)38-25-39-64(89)59-34-14-7-15-35-59)76-55-74-85-93(103-78-47-21-17-41-66(78)96(85)68-43-27-51-82-91(68)99(74)70-45-19-23-49-80(70)105-82)87(76)97(83)86-75(100(71)88-61(56-28-8-4-9-29-56)36-24-37-62(88)57-30-10-5-11-31-57)54-73-84-92(86)102-77-46-20-16-40-65(77)95(84)67-42-26-50-81-90(67)98(73)69-44-18-22-48-79(69)104-81/h4-55H,1-3H3.

What are the key properties of 31-tert-butyl-28,34-bis(2,6-diphenylphenyl)-4,58-dioxa-17,45-dithia-24,28,34,38-tetraza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene?

31-tert-butyl-28,34-bis(2,6-diphenylphenyl)-4,58-dioxa-17,45-dithia-24,28,34,38-tetraza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene has a molecular weight of 1375.12 g/mol, XLogP of 19.47, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 31-tert-butyl-28,34-bis(2,6-diphenylphenyl)-4,58-dioxa-17,45-dithia-24,28,34,38-tetraza-1,11,51-triboraheptadecacyclo[31.27.1.13,11.112,16.137,51.138,46.02,27.05,10.018,23.029,61.035,60.039,44.052,57.024,64.025,65.050,63.059,62]pentahexaconta-2(27),3(65),5,7,9,12(64),13,15,18,20,22,25,29,31,33(61),35(60),36,39,41,43,46,48,50(63),52,54,56,59(62)-heptacosaene is sourced from PubChem (CID 176830476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).