2,15,28,41-tetrakis(3-phenylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene

C100H62N4 — CID 153304979

About 2,15,28,41-tetrakis(3-phenylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene

2,15,28,41-tetrakis(3-phenylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene (PubChem CID 153304979) has the molecular formula C100H62N4 and a molecular weight of 1319.62 g/mol. Its IUPAC name is 2,15,28,41-tetrakis(3-phenylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene.

Molecular Properties

• Compound Name: 2,15,28,41-tetrakis(3-phenylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene
• PubChem CID: 153304979
• Molecular Formula: C100H62N4
• Molecular Weight: 1319.62 g/mol
• Exact Mass: 1318.50
• IUPAC Name: 2,15,28,41-tetrakis(3-phenylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene
• SMILES: c1ccc(-c2cccc(-c3c4nc(c(-c5cccc(-c6ccccc6)c5)c5[nH]c(c(-c6cccc(-c7ccccc7)c6)c6nc(c(-c7cccc(-c8ccccc8)c7)c7[nH]c3c3cc8ccccc8cc73)-c3cc7ccccc7cc3-6)c3cc6ccccc6cc53)-c3cc5ccccc5cc3-4)c2)cc1
• InChI: InChI=1S/C100H62N4/c1-5-25-61(26-6-1)65-41-21-45-77(49-65)89-93-81-53-69-33-13-15-35-71(69)55-83(81)95(101-93)90(78-46-22-42-66(50-78)62-27-7-2-8-28-62)97-85-57-73-37-17-19-39-75(73)59-87(85)99(103-97)92(80-48-24-44-68(52-80)64-31-11-4-12-32-64)100-88-60-76-40-20-18-38-74(76)58-86(88)98(104-100)91(79-47-23-43-67(51-79)63-29-9-3-10-30-63)96-84-56-72-36-16-14-34-70(72)54-82(84)94(89)102-96/h1-60,101,104H/b93-89-,94-89-,95-90-,96-91-,97-90+,98-91-,99-92+,100-92-
• InChIKey: XJJMQAWZRNWLTN-SFKWWVIXSA-N
• XLogP: 27.24
• TPSA: 57.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1319.62
LogP ≤ 5	27.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of 2,15,28,41-tetrakis(3-phenylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene?

The IUPAC name of 2,15,28,41-tetrakis(3-phenylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene (CID 153304979) is 2,15,28,41-tetrakis(3-phenylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene.

What is the SMILES notation for 2,15,28,41-tetrakis(3-phenylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene?

The canonical SMILES for 2,15,28,41-tetrakis(3-phenylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene is c1ccc(-c2cccc(-c3c4nc(c(-c5cccc(-c6ccccc6)c5)c5[nH]c(c(-c6cccc(-c7ccccc7)c6)c6nc(c(-c7cccc(-c8ccccc8)c7)c7[nH]c3c3cc8ccccc8cc73)-c3cc7ccccc7cc3-6)c3cc6ccccc6cc53)-c3cc5ccccc5cc3-4)c2)cc1.

What is the InChIKey of 2,15,28,41-tetrakis(3-phenylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene?

The InChIKey is XJJMQAWZRNWLTN-SFKWWVIXSA-N. The full InChI is InChI=1S/C100H62N4/c1-5-25-61(26-6-1)65-41-21-45-77(49-65)89-93-81-53-69-33-13-15-35-71(69)55-83(81)95(101-93)90(78-46-22-42-66(50-78)62-27-7-2-8-28-62)97-85-57-73-37-17-19-39-75(73)59-87(85)99(103-97)92(80-48-24-44-68(52-80)64-31-11-4-12-32-64)100-88-60-76-40-20-18-38-74(76)58-86(88)98(104-100)91(79-47-23-43-67(51-79)63-29-9-3-10-30-63)96-84-56-72-36-16-14-34-70(72)54-82(84)94(89)102-96/h1-60,101,104H/b93-89-,94-89-,95-90-,96-91-,97-90+,98-91-,99-92+,100-92-.

What are the key properties of 2,15,28,41-tetrakis(3-phenylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene?

2,15,28,41-tetrakis(3-phenylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene has a molecular weight of 1319.62 g/mol, XLogP of 27.24, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,15,28,41-tetrakis(3-phenylphenyl)-53,54,55,56-tetrazatridecacyclo[40.10.1.13,14.116,27.129,40.04,13.06,11.017,26.019,24.030,39.032,37.043,52.045,50]hexapentaconta-1(53),2,4,6,8,10,12,14,16(55),17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-heptacosaene is sourced from PubChem (CID 153304979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).