8-methyl-16,40-bis(2,4,6-trimethylphenyl)-11,35-dioxa-2,26-diaza-16,40-diboratridecacyclo[24.22.1.12,17.03,15.04,12.05,10.018,23.027,39.028,36.029,34.041,49.042,47.025,50]pentaconta-1(48),3(15),4(12),5(10),6,8,13,17(50),18,20,22,24,27(39),28(36),29,31,33,37,41(49),42,44,46-docosaene

C63H46B2N2O2 — CID 153424844

About 8-methyl-16,40-bis(2,4,6-trimethylphenyl)-11,35-dioxa-2,26-diaza-16,40-diboratridecacyclo[24.22.1.12,17.03,15.04,12.05,10.018,23.027,39.028,36.029,34.041,49.042,47.025,50]pentaconta-1(48),3(15),4(12),5(10),6,8,13,17(50),18,20,22,24,27(39),28(36),29,31,33,37,41(49),42,44,46-docosaene

8-methyl-16,40-bis(2,4,6-trimethylphenyl)-11,35-dioxa-2,26-diaza-16,40-diboratridecacyclo[24.22.1.12,17.03,15.04,12.05,10.018,23.027,39.028,36.029,34.041,49.042,47.025,50]pentaconta-1(48),3(15),4(12),5(10),6,8,13,17(50),18,20,22,24,27(39),28(36),29,31,33,37,41(49),42,44,46-docosaene (PubChem CID 153424844) has the molecular formula C63H46B2N2O2 and a molecular weight of 884.70 g/mol. Its IUPAC name is 8-methyl-16,40-bis(2,4,6-trimethylphenyl)-11,35-dioxa-2,26-diaza-16,40-diboratridecacyclo[24.22.1.12,17.03,15.04,12.05,10.018,23.027,39.028,36.029,34.041,49.042,47.025,50]pentaconta-1(48),3(15),4(12),5(10),6,8,13,17(50),18,20,22,24,27(39),28(36),29,31,33,37,41(49),42,44,46-docosaene.

Molecular Properties

• Compound Name: 8-methyl-16,40-bis(2,4,6-trimethylphenyl)-11,35-dioxa-2,26-diaza-16,40-diboratridecacyclo[24.22.1.12,17.03,15.04,12.05,10.018,23.027,39.028,36.029,34.041,49.042,47.025,50]pentaconta-1(48),3(15),4(12),5(10),6,8,13,17(50),18,20,22,24,27(39),28(36),29,31,33,37,41(49),42,44,46-docosaene
• PubChem CID: 153424844
• Molecular Formula: C63H46B2N2O2
• Molecular Weight: 884.70 g/mol
• Exact Mass: 884.37
• IUPAC Name: 8-methyl-16,40-bis(2,4,6-trimethylphenyl)-11,35-dioxa-2,26-diaza-16,40-diboratridecacyclo[24.22.1.12,17.03,15.04,12.05,10.018,23.027,39.028,36.029,34.041,49.042,47.025,50]pentaconta-1(48),3(15),4(12),5(10),6,8,13,17(50),18,20,22,24,27(39),28(36),29,31,33,37,41(49),42,44,46-docosaene
• SMILES: Cc1cc(C)c(B2c3ccc4oc5ccccc5c4c3N3c4cc5ccccc5c5c4N(c4cc6ccccc6c2c43)c2c(ccc3oc4cc(C)ccc4c23)B5c2c(C)cc(C)cc2C)c(C)c1
• InChI: InChI=1S/C63H46B2N2O2/c1-33-20-21-45-53(30-33)69-52-25-23-47-61(55(45)52)67-49-32-41-15-9-10-16-42(41)58-62(49)66(48-31-40-14-8-11-17-43(40)59(63(48)67)65(47)57-38(6)28-35(3)29-39(57)7)60-46(64(58)56-36(4)26-34(2)27-37(56)5)22-24-51-54(60)44-18-12-13-19-50(44)68-51/h8-32H,1-7H3
• InChIKey: IPLKHKMEPWQVFW-UHFFFAOYSA-N
• XLogP: 12.86
• TPSA: 32.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	884.70
LogP ≤ 5	12.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 8-methyl-16,40-bis(2,4,6-trimethylphenyl)-11,35-dioxa-2,26-diaza-16,40-diboratridecacyclo[24.22.1.12,17.03,15.04,12.05,10.018,23.027,39.028,36.029,34.041,49.042,47.025,50]pentaconta-1(48),3(15),4(12),5(10),6,8,13,17(50),18,20,22,24,27(39),28(36),29,31,33,37,41(49),42,44,46-docosaene?

The IUPAC name of 8-methyl-16,40-bis(2,4,6-trimethylphenyl)-11,35-dioxa-2,26-diaza-16,40-diboratridecacyclo[24.22.1.12,17.03,15.04,12.05,10.018,23.027,39.028,36.029,34.041,49.042,47.025,50]pentaconta-1(48),3(15),4(12),5(10),6,8,13,17(50),18,20,22,24,27(39),28(36),29,31,33,37,41(49),42,44,46-docosaene (CID 153424844) is 8-methyl-16,40-bis(2,4,6-trimethylphenyl)-11,35-dioxa-2,26-diaza-16,40-diboratridecacyclo[24.22.1.12,17.03,15.04,12.05,10.018,23.027,39.028,36.029,34.041,49.042,47.025,50]pentaconta-1(48),3(15),4(12),5(10),6,8,13,17(50),18,20,22,24,27(39),28(36),29,31,33,37,41(49),42,44,46-docosaene.

What is the SMILES notation for 8-methyl-16,40-bis(2,4,6-trimethylphenyl)-11,35-dioxa-2,26-diaza-16,40-diboratridecacyclo[24.22.1.12,17.03,15.04,12.05,10.018,23.027,39.028,36.029,34.041,49.042,47.025,50]pentaconta-1(48),3(15),4(12),5(10),6,8,13,17(50),18,20,22,24,27(39),28(36),29,31,33,37,41(49),42,44,46-docosaene?

The canonical SMILES for 8-methyl-16,40-bis(2,4,6-trimethylphenyl)-11,35-dioxa-2,26-diaza-16,40-diboratridecacyclo[24.22.1.12,17.03,15.04,12.05,10.018,23.027,39.028,36.029,34.041,49.042,47.025,50]pentaconta-1(48),3(15),4(12),5(10),6,8,13,17(50),18,20,22,24,27(39),28(36),29,31,33,37,41(49),42,44,46-docosaene is Cc1cc(C)c(B2c3ccc4oc5ccccc5c4c3N3c4cc5ccccc5c5c4N(c4cc6ccccc6c2c43)c2c(ccc3oc4cc(C)ccc4c23)B5c2c(C)cc(C)cc2C)c(C)c1.

What is the InChIKey of 8-methyl-16,40-bis(2,4,6-trimethylphenyl)-11,35-dioxa-2,26-diaza-16,40-diboratridecacyclo[24.22.1.12,17.03,15.04,12.05,10.018,23.027,39.028,36.029,34.041,49.042,47.025,50]pentaconta-1(48),3(15),4(12),5(10),6,8,13,17(50),18,20,22,24,27(39),28(36),29,31,33,37,41(49),42,44,46-docosaene?

The InChIKey is IPLKHKMEPWQVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H46B2N2O2/c1-33-20-21-45-53(30-33)69-52-25-23-47-61(55(45)52)67-49-32-41-15-9-10-16-42(41)58-62(49)66(48-31-40-14-8-11-17-43(40)59(63(48)67)65(47)57-38(6)28-35(3)29-39(57)7)60-46(64(58)56-36(4)26-34(2)27-37(56)5)22-24-51-54(60)44-18-12-13-19-50(44)68-51/h8-32H,1-7H3.

What are the key properties of 8-methyl-16,40-bis(2,4,6-trimethylphenyl)-11,35-dioxa-2,26-diaza-16,40-diboratridecacyclo[24.22.1.12,17.03,15.04,12.05,10.018,23.027,39.028,36.029,34.041,49.042,47.025,50]pentaconta-1(48),3(15),4(12),5(10),6,8,13,17(50),18,20,22,24,27(39),28(36),29,31,33,37,41(49),42,44,46-docosaene?

8-methyl-16,40-bis(2,4,6-trimethylphenyl)-11,35-dioxa-2,26-diaza-16,40-diboratridecacyclo[24.22.1.12,17.03,15.04,12.05,10.018,23.027,39.028,36.029,34.041,49.042,47.025,50]pentaconta-1(48),3(15),4(12),5(10),6,8,13,17(50),18,20,22,24,27(39),28(36),29,31,33,37,41(49),42,44,46-docosaene has a molecular weight of 884.70 g/mol, XLogP of 12.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 8-methyl-16,40-bis(2,4,6-trimethylphenyl)-11,35-dioxa-2,26-diaza-16,40-diboratridecacyclo[24.22.1.12,17.03,15.04,12.05,10.018,23.027,39.028,36.029,34.041,49.042,47.025,50]pentaconta-1(48),3(15),4(12),5(10),6,8,13,17(50),18,20,22,24,27(39),28(36),29,31,33,37,41(49),42,44,46-docosaene is sourced from PubChem (CID 153424844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).