13-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-28-(3,5-diphenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene

C66H42N2 — CID 155083470

About 13-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-28-(3,5-diphenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene

13-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-28-(3,5-diphenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene (PubChem CID 155083470) has the molecular formula C66H42N2 and a molecular weight of 863.08 g/mol. Its IUPAC name is 13-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-28-(3,5-diphenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene.

Molecular Properties

• Compound Name: 13-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-28-(3,5-diphenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene
• PubChem CID: 155083470
• Molecular Formula: C66H42N2
• Molecular Weight: 863.08 g/mol
• Exact Mass: 862.33
• IUPAC Name: 13-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-28-(3,5-diphenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene
• SMILES: C1=CCCC(c2cc(-c3ccccc3)cc(-c3ccc4c5cc6c(cc5n5c7ccccc7c3c45)c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4c5ccccc5n6c34)c2)=C1
• InChI: InChI=1S/C66H42N2/c1-5-17-41(18-6-1)45-33-46(42-19-7-2-8-20-42)36-49(35-45)51-29-31-53-57-39-62-58(40-61(57)67-59-27-15-13-25-55(59)63(51)65(53)67)54-32-30-52(64-56-26-14-16-28-60(56)68(62)66(54)64)50-37-47(43-21-9-3-10-22-43)34-48(38-50)44-23-11-4-12-24-44/h1-11,13-23,25-40H,12,24H2
• InChIKey: FKUKHATXJZLGQX-UHFFFAOYSA-N
• XLogP: 18.06
• TPSA: 8.82 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.08
LogP ≤ 5	18.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 13-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-28-(3,5-diphenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene?

The IUPAC name of 13-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-28-(3,5-diphenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene (CID 155083470) is 13-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-28-(3,5-diphenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene.

What is the SMILES notation for 13-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-28-(3,5-diphenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene?

The canonical SMILES for 13-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-28-(3,5-diphenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene is C1=CCCC(c2cc(-c3ccccc3)cc(-c3ccc4c5cc6c(cc5n5c7ccccc7c3c45)c3ccc(-c4cc(-c5ccccc5)cc(-c5ccccc5)c4)c4c5ccccc5n6c34)c2)=C1.

What is the InChIKey of 13-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-28-(3,5-diphenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene?

The InChIKey is FKUKHATXJZLGQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H42N2/c1-5-17-41(18-6-1)45-33-46(42-19-7-2-8-20-42)36-49(35-45)51-29-31-53-57-39-62-58(40-61(57)67-59-27-15-13-25-55(59)63(51)65(53)67)54-32-30-52(64-56-26-14-16-28-60(56)68(62)66(54)64)50-37-47(43-21-9-3-10-22-43)34-48(38-50)44-23-11-4-12-24-44/h1-11,13-23,25-40H,12,24H2.

What are the key properties of 13-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-28-(3,5-diphenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene?

13-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-28-(3,5-diphenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene has a molecular weight of 863.08 g/mol, XLogP of 18.06, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(3-cyclohexa-1,3-dien-1-yl-5-phenylphenyl)-28-(3,5-diphenylphenyl)-5,20-diazanonacyclo[18.10.1.15,12.02,19.04,17.06,11.021,26.027,31.016,32]dotriaconta-1(31),2,4(17),6,8,10,12,14,16(32),18,21,23,25,27,29-pentadecaene is sourced from PubChem (CID 155083470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).