5,26-dimethyl-5-phenyl-38-(4-phenylphenyl)-16,38-diazatridecacyclo[37.6.2.12,20.121,25.133,37.04,19.06,18.09,17.010,15.016,22.026,34.027,32.042,46]pentaconta-1(45),2(50),3,6(18),7,9(17),10,12,14,19,21,23,25(49),27,29,31,33,35,37(48),39(47),40,42(46),43-tricosaene

C68H44N2 — CID 170116416

About 5,26-dimethyl-5-phenyl-38-(4-phenylphenyl)-16,38-diazatridecacyclo[37.6.2.12,20.121,25.133,37.04,19.06,18.09,17.010,15.016,22.026,34.027,32.042,46]pentaconta-1(45),2(50),3,6(18),7,9(17),10,12,14,19,21,23,25(49),27,29,31,33,35,37(48),39(47),40,42(46),43-tricosaene

5,26-dimethyl-5-phenyl-38-(4-phenylphenyl)-16,38-diazatridecacyclo[37.6.2.12,20.121,25.133,37.04,19.06,18.09,17.010,15.016,22.026,34.027,32.042,46]pentaconta-1(45),2(50),3,6(18),7,9(17),10,12,14,19,21,23,25(49),27,29,31,33,35,37(48),39(47),40,42(46),43-tricosaene (PubChem CID 170116416) has the molecular formula C68H44N2 and a molecular weight of 889.11 g/mol. Its IUPAC name is 5,26-dimethyl-5-phenyl-38-(4-phenylphenyl)-16,38-diazatridecacyclo[37.6.2.12,20.121,25.133,37.04,19.06,18.09,17.010,15.016,22.026,34.027,32.042,46]pentaconta-1(45),2(50),3,6(18),7,9(17),10,12,14,19,21,23,25(49),27,29,31,33,35,37(48),39(47),40,42(46),43-tricosaene.

Molecular Properties

• Compound Name: 5,26-dimethyl-5-phenyl-38-(4-phenylphenyl)-16,38-diazatridecacyclo[37.6.2.12,20.121,25.133,37.04,19.06,18.09,17.010,15.016,22.026,34.027,32.042,46]pentaconta-1(45),2(50),3,6(18),7,9(17),10,12,14,19,21,23,25(49),27,29,31,33,35,37(48),39(47),40,42(46),43-tricosaene
• PubChem CID: 170116416
• Molecular Formula: C68H44N2
• Molecular Weight: 889.11 g/mol
• Exact Mass: 888.35
• IUPAC Name: 5,26-dimethyl-5-phenyl-38-(4-phenylphenyl)-16,38-diazatridecacyclo[37.6.2.12,20.121,25.133,37.04,19.06,18.09,17.010,15.016,22.026,34.027,32.042,46]pentaconta-1(45),2(50),3,6(18),7,9(17),10,12,14,19,21,23,25(49),27,29,31,33,35,37(48),39(47),40,42(46),43-tricosaene
• SMILES: CC12c3ccc4c(c3)-c3cc(cc5c3-c3c(ccc6c7ccccc7n-4c36)C5(C)c3ccccc3)-c3cccc4ccc(cc34)N(c3ccc(-c4ccccc4)cc3)c3ccc1c(c3)-c1ccccc12
• InChI: InChI=1S/C68H44N2/c1-67(45-17-7-4-8-18-45)60-34-32-53-52-20-10-12-23-62(52)70-63-35-27-46-38-56(63)57-36-44(37-61(67)64(57)65(60)66(53)70)50-21-13-16-43-26-30-48(39-54(43)50)69(47-28-24-42(25-29-47)41-14-5-3-6-15-41)49-31-33-59-55(40-49)51-19-9-11-22-58(51)68(46,59)2/h3-40H,1-2H3
• InChIKey: HMGIRABTEAYCCA-UHFFFAOYSA-N
• XLogP: 17.70
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.11
LogP ≤ 5	17.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 5,26-dimethyl-5-phenyl-38-(4-phenylphenyl)-16,38-diazatridecacyclo[37.6.2.12,20.121,25.133,37.04,19.06,18.09,17.010,15.016,22.026,34.027,32.042,46]pentaconta-1(45),2(50),3,6(18),7,9(17),10,12,14,19,21,23,25(49),27,29,31,33,35,37(48),39(47),40,42(46),43-tricosaene?

The IUPAC name of 5,26-dimethyl-5-phenyl-38-(4-phenylphenyl)-16,38-diazatridecacyclo[37.6.2.12,20.121,25.133,37.04,19.06,18.09,17.010,15.016,22.026,34.027,32.042,46]pentaconta-1(45),2(50),3,6(18),7,9(17),10,12,14,19,21,23,25(49),27,29,31,33,35,37(48),39(47),40,42(46),43-tricosaene (CID 170116416) is 5,26-dimethyl-5-phenyl-38-(4-phenylphenyl)-16,38-diazatridecacyclo[37.6.2.12,20.121,25.133,37.04,19.06,18.09,17.010,15.016,22.026,34.027,32.042,46]pentaconta-1(45),2(50),3,6(18),7,9(17),10,12,14,19,21,23,25(49),27,29,31,33,35,37(48),39(47),40,42(46),43-tricosaene.

What is the SMILES notation for 5,26-dimethyl-5-phenyl-38-(4-phenylphenyl)-16,38-diazatridecacyclo[37.6.2.12,20.121,25.133,37.04,19.06,18.09,17.010,15.016,22.026,34.027,32.042,46]pentaconta-1(45),2(50),3,6(18),7,9(17),10,12,14,19,21,23,25(49),27,29,31,33,35,37(48),39(47),40,42(46),43-tricosaene?

The canonical SMILES for 5,26-dimethyl-5-phenyl-38-(4-phenylphenyl)-16,38-diazatridecacyclo[37.6.2.12,20.121,25.133,37.04,19.06,18.09,17.010,15.016,22.026,34.027,32.042,46]pentaconta-1(45),2(50),3,6(18),7,9(17),10,12,14,19,21,23,25(49),27,29,31,33,35,37(48),39(47),40,42(46),43-tricosaene is CC12c3ccc4c(c3)-c3cc(cc5c3-c3c(ccc6c7ccccc7n-4c36)C5(C)c3ccccc3)-c3cccc4ccc(cc34)N(c3ccc(-c4ccccc4)cc3)c3ccc1c(c3)-c1ccccc12.

What is the InChIKey of 5,26-dimethyl-5-phenyl-38-(4-phenylphenyl)-16,38-diazatridecacyclo[37.6.2.12,20.121,25.133,37.04,19.06,18.09,17.010,15.016,22.026,34.027,32.042,46]pentaconta-1(45),2(50),3,6(18),7,9(17),10,12,14,19,21,23,25(49),27,29,31,33,35,37(48),39(47),40,42(46),43-tricosaene?

The InChIKey is HMGIRABTEAYCCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H44N2/c1-67(45-17-7-4-8-18-45)60-34-32-53-52-20-10-12-23-62(52)70-63-35-27-46-38-56(63)57-36-44(37-61(67)64(57)65(60)66(53)70)50-21-13-16-43-26-30-48(39-54(43)50)69(47-28-24-42(25-29-47)41-14-5-3-6-15-41)49-31-33-59-55(40-49)51-19-9-11-22-58(51)68(46,59)2/h3-40H,1-2H3.

What are the key properties of 5,26-dimethyl-5-phenyl-38-(4-phenylphenyl)-16,38-diazatridecacyclo[37.6.2.12,20.121,25.133,37.04,19.06,18.09,17.010,15.016,22.026,34.027,32.042,46]pentaconta-1(45),2(50),3,6(18),7,9(17),10,12,14,19,21,23,25(49),27,29,31,33,35,37(48),39(47),40,42(46),43-tricosaene?

5,26-dimethyl-5-phenyl-38-(4-phenylphenyl)-16,38-diazatridecacyclo[37.6.2.12,20.121,25.133,37.04,19.06,18.09,17.010,15.016,22.026,34.027,32.042,46]pentaconta-1(45),2(50),3,6(18),7,9(17),10,12,14,19,21,23,25(49),27,29,31,33,35,37(48),39(47),40,42(46),43-tricosaene has a molecular weight of 889.11 g/mol, XLogP of 17.70, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,26-dimethyl-5-phenyl-38-(4-phenylphenyl)-16,38-diazatridecacyclo[37.6.2.12,20.121,25.133,37.04,19.06,18.09,17.010,15.016,22.026,34.027,32.042,46]pentaconta-1(45),2(50),3,6(18),7,9(17),10,12,14,19,21,23,25(49),27,29,31,33,35,37(48),39(47),40,42(46),43-tricosaene is sourced from PubChem (CID 170116416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).