2,15,28,41-tetrakis(2,4-dimethylphenyl)-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

C84H62N4 — CID 153304963

IUPAC2,15,28,41-tetrakis(2,4-dimethylphenyl)-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
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4C)c4[nH]c(c(-c5ccc(C)cc5C)c5nc(c(-c6ccc(C)cc6C)c6[nH]c2c2cc7ccccc7cc62)-c2cc6ccccc6cc2-5)c2cc5ccccc5cc42)-c2cc4ccccc4cc2-3)c(C)c1
InChIInChI=1S/C84H62N4/c1-45-25-29-61(49(5)33-45)73-77-65-37-53-17-9-11-19-55(53)39-67(65)79(85-77)74(62-30-26-46(2)34-50(62)6)81-69-41-57-21-13-15-23-59(57)43-71(69)83(87-81)76(64-32-28-48(4)36-52(64)8)84-72-44-60-24-16-14-22-58(60)42-70(72)82(88-84)75(63-31-27-47(3)35-51(63)7)80-68-40-56-20-12-10-18-54(56)38-66(68)78(73)86-80/h9-44,85,88H,1-8H3/b77-73-,78-73-,79-74-,80-75-,81-74-,82-75-,83-76-,84-76-
InChIKeyDNXJFTCFSBYEBP-ITBSYEBZSA-N
MW1127.45 g/mol
LogP23.04
Rot. Bonds4

About 2,15,28,41-tetrakis(2,4-dimethylphenyl)-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(2,4-dimethylphenyl)-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 153304963) has the molecular formula C84H62N4 and a molecular weight of 1127.45 g/mol. Its IUPAC name is 2,15,28,41-tetrakis(2,4-dimethylphenyl)-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 Name2,15,28,41-tetrakis(2,4-dimethylphenyl)-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 CID153304963
Molecular FormulaC84H62N4
Molecular Weight1127.45 g/mol
Exact Mass1126.50
IUPAC Name2,15,28,41-tetrakis(2,4-dimethylphenyl)-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
SMILESCc1ccc(-c2c3nc(c(-c4ccc(C)cc4C)c4[nH]c(c(-c5ccc(C)cc5C)c5nc(c(-c6ccc(C)cc6C)c6[nH]c2c2cc7ccccc7cc62)-c2cc6ccccc6cc2-5)c2cc5ccccc5cc42)-c2cc4ccccc4cc2-3)c(C)c1
InChIInChI=1S/C84H62N4/c1-45-25-29-61(49(5)33-45)73-77-65-37-53-17-9-11-19-55(53)39-67(65)79(85-77)74(62-30-26-46(2)34-50(62)6)81-69-41-57-21-13-15-23-59(57)43-71(69)83(87-81)76(64-32-28-48(4)36-52(64)8)84-72-44-60-24-16-14-22-58(60)42-70(72)82(88-84)75(63-31-27-47(3)35-51(63)7)80-68-40-56-20-12-10-18-54(56)38-66(68)78(73)86-80/h9-44,85,88H,1-8H3/b77-73-,78-73-,79-74-,80-75-,81-74-,82-75-,83-76-,84-76-
InChIKeyDNXJFTCFSBYEBP-ITBSYEBZSA-N
XLogP23.04
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001127.45
LogP ≤ 523.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 2,15,28,41-tetrakis(2,4-dimethylphenyl)-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 with MolForge

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Related Compounds

28,41-bis(4-methylphenyl)-2,15,53,54,55,56-hexazatridecacyclo[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(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaene
CID 158423386
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
2,15,28,41-tetrakis(1,3,5-triazin-2-yl)-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 153304898
4-[28-(4-cyanophenyl)-41-(4-isocyanophenyl)-15-(4-methylphenyl)-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-heptacosaen-2-yl]benzonitrile
CID 159864182
10-(2,4-dimethylphenyl)-1,3-dimethylanthracene
CID 44551760
carbanide;palladium;2,15,28,41-tetrakis(2,6-dimethylphenyl)-53,55-diaza-54,56-diazanidatridecacyclo[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 153305019
carbanide;platinum;2,15,28,41-tetrakis(2,6-dimethylphenyl)-53,55-diaza-54,56-diazanidatridecacyclo[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 153305007
1-(2,4-dimethylphenyl)-2,4-dimethylnaphthalene
CID 143438685
2-(2,5-dimethylphenyl)naphthalene
CID 59648717
4-[41-(4-cyanophenyl)-2,15,53,54,55,56-hexazatridecacyclo[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(52),2,4,6,8,10,12,14(56),15,17,19,21,23,25,27,29(54),30,32,34,36,38,40,42,44,46,48,50-heptacosaen-28-yl]benzonitrile
CID 162265152
2-(2,4-dimethylphenyl)-1H-benzimidazole
CID 17010591
3-(2,4-dimethylphenyl)-4-(2-methylphenyl)-1,2-oxazol-5-amine
CID 43335592

Frequently Asked Questions

What is the IUPAC name of 2,15,28,41-tetrakis(2,4-dimethylphenyl)-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(2,4-dimethylphenyl)-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 153304963) is 2,15,28,41-tetrakis(2,4-dimethylphenyl)-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(2,4-dimethylphenyl)-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(2,4-dimethylphenyl)-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 Cc1ccc(-c2c3nc(c(-c4ccc(C)cc4C)c4[nH]c(c(-c5ccc(C)cc5C)c5nc(c(-c6ccc(C)cc6C)c6[nH]c2c2cc7ccccc7cc62)-c2cc6ccccc6cc2-5)c2cc5ccccc5cc42)-c2cc4ccccc4cc2-3)c(C)c1.
What is the InChIKey of 2,15,28,41-tetrakis(2,4-dimethylphenyl)-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 DNXJFTCFSBYEBP-ITBSYEBZSA-N. The full InChI is InChI=1S/C84H62N4/c1-45-25-29-61(49(5)33-45)73-77-65-37-53-17-9-11-19-55(53)39-67(65)79(85-77)74(62-30-26-46(2)34-50(62)6)81-69-41-57-21-13-15-23-59(57)43-71(69)83(87-81)76(64-32-28-48(4)36-52(64)8)84-72-44-60-24-16-14-22-58(60)42-70(72)82(88-84)75(63-31-27-47(3)35-51(63)7)80-68-40-56-20-12-10-18-54(56)38-66(68)78(73)86-80/h9-44,85,88H,1-8H3/b77-73-,78-73-,79-74-,80-75-,81-74-,82-75-,83-76-,84-76-.
What are the key properties of 2,15,28,41-tetrakis(2,4-dimethylphenyl)-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(2,4-dimethylphenyl)-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 1127.45 g/mol, XLogP of 23.04, 4 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(2,4-dimethylphenyl)-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 153304963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).