29-phenyl-52,55-dioxa-21,31,53,54-tetraza-1-borahexadecacyclo[28.20.1.110,13.118,21.131,34.139,42.02,20.05,19.06,11.012,17.022,51.023,28.032,50.033,47.035,40.041,46]pentapentaconta-2(20),3,5(19),6(11),7,9,12(17),13,15,18(54),22(51),23,25,27,29,32(50),33(47),34(53),35(40),36,38,41(46),42,44,48-pentacosaene

C54H25BN4O2 — CID 156854812

About 29-phenyl-52,55-dioxa-21,31,53,54-tetraza-1-borahexadecacyclo[28.20.1.110,13.118,21.131,34.139,42.02,20.05,19.06,11.012,17.022,51.023,28.032,50.033,47.035,40.041,46]pentapentaconta-2(20),3,5(19),6(11),7,9,12(17),13,15,18(54),22(51),23,25,27,29,32(50),33(47),34(53),35(40),36,38,41(46),42,44,48-pentacosaene

29-phenyl-52,55-dioxa-21,31,53,54-tetraza-1-borahexadecacyclo[28.20.1.110,13.118,21.131,34.139,42.02,20.05,19.06,11.012,17.022,51.023,28.032,50.033,47.035,40.041,46]pentapentaconta-2(20),3,5(19),6(11),7,9,12(17),13,15,18(54),22(51),23,25,27,29,32(50),33(47),34(53),35(40),36,38,41(46),42,44,48-pentacosaene (PubChem CID 156854812) has the molecular formula C54H25BN4O2 and a molecular weight of 772.63 g/mol. Its IUPAC name is 29-phenyl-52,55-dioxa-21,31,53,54-tetraza-1-borahexadecacyclo[28.20.1.110,13.118,21.131,34.139,42.02,20.05,19.06,11.012,17.022,51.023,28.032,50.033,47.035,40.041,46]pentapentaconta-2(20),3,5(19),6(11),7,9,12(17),13,15,18(54),22(51),23,25,27,29,32(50),33(47),34(53),35(40),36,38,41(46),42,44,48-pentacosaene.

Molecular Properties

• Compound Name: 29-phenyl-52,55-dioxa-21,31,53,54-tetraza-1-borahexadecacyclo[28.20.1.110,13.118,21.131,34.139,42.02,20.05,19.06,11.012,17.022,51.023,28.032,50.033,47.035,40.041,46]pentapentaconta-2(20),3,5(19),6(11),7,9,12(17),13,15,18(54),22(51),23,25,27,29,32(50),33(47),34(53),35(40),36,38,41(46),42,44,48-pentacosaene
• PubChem CID: 156854812
• Molecular Formula: C54H25BN4O2
• Molecular Weight: 772.63 g/mol
• Exact Mass: 772.21
• IUPAC Name: 29-phenyl-52,55-dioxa-21,31,53,54-tetraza-1-borahexadecacyclo[28.20.1.110,13.118,21.131,34.139,42.02,20.05,19.06,11.012,17.022,51.023,28.032,50.033,47.035,40.041,46]pentapentaconta-2(20),3,5(19),6(11),7,9,12(17),13,15,18(54),22(51),23,25,27,29,32(50),33(47),34(53),35(40),36,38,41(46),42,44,48-pentacosaene
• SMILES: c1ccc(-c2c3c4c(c5ccccc25)-n2nc5c6c(ccc(c62)B4c2ccc4c6c(nn-3c26)-c2cccc3oc6cccc-4c6c23)-c2cccc3oc4cccc-5c4c23)cc1
• InChI: InChI=1S/C54H25BN4O2/c1-2-10-26(11-3-1)41-29-12-4-5-13-32(29)51-48-54(41)59-53-36(25-23-31-28-15-7-19-38-43(28)45-34(50(57-59)47(31)53)17-9-21-40(45)61-38)55(48)35-24-22-30-27-14-6-18-37-42(27)44-33(16-8-20-39(44)60-37)49-46(30)52(35)58(51)56-49/h1-25H
• InChIKey: FTSMRSLHSXJRQZ-UHFFFAOYSA-N
• XLogP: 11.42
• TPSA: 61.92 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.63
LogP ≤ 5	11.42
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 29-phenyl-52,55-dioxa-21,31,53,54-tetraza-1-borahexadecacyclo[28.20.1.110,13.118,21.131,34.139,42.02,20.05,19.06,11.012,17.022,51.023,28.032,50.033,47.035,40.041,46]pentapentaconta-2(20),3,5(19),6(11),7,9,12(17),13,15,18(54),22(51),23,25,27,29,32(50),33(47),34(53),35(40),36,38,41(46),42,44,48-pentacosaene?

The IUPAC name of 29-phenyl-52,55-dioxa-21,31,53,54-tetraza-1-borahexadecacyclo[28.20.1.110,13.118,21.131,34.139,42.02,20.05,19.06,11.012,17.022,51.023,28.032,50.033,47.035,40.041,46]pentapentaconta-2(20),3,5(19),6(11),7,9,12(17),13,15,18(54),22(51),23,25,27,29,32(50),33(47),34(53),35(40),36,38,41(46),42,44,48-pentacosaene (CID 156854812) is 29-phenyl-52,55-dioxa-21,31,53,54-tetraza-1-borahexadecacyclo[28.20.1.110,13.118,21.131,34.139,42.02,20.05,19.06,11.012,17.022,51.023,28.032,50.033,47.035,40.041,46]pentapentaconta-2(20),3,5(19),6(11),7,9,12(17),13,15,18(54),22(51),23,25,27,29,32(50),33(47),34(53),35(40),36,38,41(46),42,44,48-pentacosaene.

What is the SMILES notation for 29-phenyl-52,55-dioxa-21,31,53,54-tetraza-1-borahexadecacyclo[28.20.1.110,13.118,21.131,34.139,42.02,20.05,19.06,11.012,17.022,51.023,28.032,50.033,47.035,40.041,46]pentapentaconta-2(20),3,5(19),6(11),7,9,12(17),13,15,18(54),22(51),23,25,27,29,32(50),33(47),34(53),35(40),36,38,41(46),42,44,48-pentacosaene?

The canonical SMILES for 29-phenyl-52,55-dioxa-21,31,53,54-tetraza-1-borahexadecacyclo[28.20.1.110,13.118,21.131,34.139,42.02,20.05,19.06,11.012,17.022,51.023,28.032,50.033,47.035,40.041,46]pentapentaconta-2(20),3,5(19),6(11),7,9,12(17),13,15,18(54),22(51),23,25,27,29,32(50),33(47),34(53),35(40),36,38,41(46),42,44,48-pentacosaene is c1ccc(-c2c3c4c(c5ccccc25)-n2nc5c6c(ccc(c62)B4c2ccc4c6c(nn-3c26)-c2cccc3oc6cccc-4c6c23)-c2cccc3oc4cccc-5c4c23)cc1.

What is the InChIKey of 29-phenyl-52,55-dioxa-21,31,53,54-tetraza-1-borahexadecacyclo[28.20.1.110,13.118,21.131,34.139,42.02,20.05,19.06,11.012,17.022,51.023,28.032,50.033,47.035,40.041,46]pentapentaconta-2(20),3,5(19),6(11),7,9,12(17),13,15,18(54),22(51),23,25,27,29,32(50),33(47),34(53),35(40),36,38,41(46),42,44,48-pentacosaene?

The InChIKey is FTSMRSLHSXJRQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H25BN4O2/c1-2-10-26(11-3-1)41-29-12-4-5-13-32(29)51-48-54(41)59-53-36(25-23-31-28-15-7-19-38-43(28)45-34(50(57-59)47(31)53)17-9-21-40(45)61-38)55(48)35-24-22-30-27-14-6-18-37-42(27)44-33(16-8-20-39(44)60-37)49-46(30)52(35)58(51)56-49/h1-25H.

What are the key properties of 29-phenyl-52,55-dioxa-21,31,53,54-tetraza-1-borahexadecacyclo[28.20.1.110,13.118,21.131,34.139,42.02,20.05,19.06,11.012,17.022,51.023,28.032,50.033,47.035,40.041,46]pentapentaconta-2(20),3,5(19),6(11),7,9,12(17),13,15,18(54),22(51),23,25,27,29,32(50),33(47),34(53),35(40),36,38,41(46),42,44,48-pentacosaene?

29-phenyl-52,55-dioxa-21,31,53,54-tetraza-1-borahexadecacyclo[28.20.1.110,13.118,21.131,34.139,42.02,20.05,19.06,11.012,17.022,51.023,28.032,50.033,47.035,40.041,46]pentapentaconta-2(20),3,5(19),6(11),7,9,12(17),13,15,18(54),22(51),23,25,27,29,32(50),33(47),34(53),35(40),36,38,41(46),42,44,48-pentacosaene has a molecular weight of 772.63 g/mol, XLogP of 11.42, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 29-phenyl-52,55-dioxa-21,31,53,54-tetraza-1-borahexadecacyclo[28.20.1.110,13.118,21.131,34.139,42.02,20.05,19.06,11.012,17.022,51.023,28.032,50.033,47.035,40.041,46]pentapentaconta-2(20),3,5(19),6(11),7,9,12(17),13,15,18(54),22(51),23,25,27,29,32(50),33(47),34(53),35(40),36,38,41(46),42,44,48-pentacosaene is sourced from PubChem (CID 156854812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).