7,36-bis(2-anthracen-9-ylethyl)-59,63,67,71-tetrahexyl-2,12,16,27,31,41,45,56-octaoxa-4,7,10,18,25,33,36,39,47,54-decazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17,19,21,23,25,28,30(64),32,34(38),39,42(62),43,46,48,50,52,54,57(73),58(74),60,65,68-octacosaene-6,8,35,37-tetrone

C112H98N10O12 — CID 45141091

About 7,36-bis(2-anthracen-9-ylethyl)-59,63,67,71-tetrahexyl-2,12,16,27,31,41,45,56-octaoxa-4,7,10,18,25,33,36,39,47,54-decazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17,19,21,23,25,28,30(64),32,34(38),39,42(62),43,46,48,50,52,54,57(73),58(74),60,65,68-octacosaene-6,8,35,37-tetrone

7,36-bis(2-anthracen-9-ylethyl)-59,63,67,71-tetrahexyl-2,12,16,27,31,41,45,56-octaoxa-4,7,10,18,25,33,36,39,47,54-decazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17,19,21,23,25,28,30(64),32,34(38),39,42(62),43,46,48,50,52,54,57(73),58(74),60,65,68-octacosaene-6,8,35,37-tetrone (PubChem CID 45141091) has the molecular formula C112H98N10O12 and a molecular weight of 1776.07 g/mol. Its IUPAC name is 7,36-bis(2-anthracen-9-ylethyl)-59,63,67,71-tetrahexyl-2,12,16,27,31,41,45,56-octaoxa-4,7,10,18,25,33,36,39,47,54-decazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17,19,21,23,25,28,30(64),32,34(38),39,42(62),43,46,48,50,52,54,57(73),58(74),60,65,68-octacosaene-6,8,35,37-tetrone.

Molecular Properties

• Compound Name: 7,36-bis(2-anthracen-9-ylethyl)-59,63,67,71-tetrahexyl-2,12,16,27,31,41,45,56-octaoxa-4,7,10,18,25,33,36,39,47,54-decazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17,19,21,23,25,28,30(64),32,34(38),39,42(62),43,46,48,50,52,54,57(73),58(74),60,65,68-octacosaene-6,8,35,37-tetrone
• PubChem CID: 45141091
• Molecular Formula: C112H98N10O12
• Molecular Weight: 1776.07 g/mol
• Exact Mass: 1774.74
• IUPAC Name: 7,36-bis(2-anthracen-9-ylethyl)-59,63,67,71-tetrahexyl-2,12,16,27,31,41,45,56-octaoxa-4,7,10,18,25,33,36,39,47,54-decazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17,19,21,23,25,28,30(64),32,34(38),39,42(62),43,46,48,50,52,54,57(73),58(74),60,65,68-octacosaene-6,8,35,37-tetrone
• SMILES: CCCCCCC1c2cc3c4cc2Oc2nc5c(nc2Oc2cc6c(cc21)C(CCCCCC)c1cc2c(cc1Oc1nc7ccccc7nc1O6)Oc1nc6c(nc1Oc1cc(c(cc1C2CCCCCC)C3CCCCCC)Oc1nc2ccccc2nc1O4)C(=O)N(CCc1c2ccccc2cc2ccccc12)C6=O)C(=O)N(CCc1c2ccccc2cc2ccccc12)C5=O
• InChI: InChI=1S/C112H98N10O12/c1-5-9-13-17-41-71-77-55-81-73(43-19-15-11-7-3)83-57-79-72(42-18-14-10-6-2)80-58-84-74(44-20-16-12-8-4)82-56-78(71)90-60-94(82)132-106-108(120-100-98(118-106)110(124)122(112(100)126)52-50-76-69-39-27-23-35-65(69)54-66-36-24-28-40-70(66)76)134-96(84)62-92(80)130-104-103(115-87-47-31-32-48-88(87)116-104)129-91(79)61-95(83)133-107-105(131-93(81)59-89(77)127-101-102(128-90)114-86-46-30-29-45-85(86)113-101)117-97-99(119-107)111(125)121(109(97)123)51-49-75-67-37-25-21-33-63(67)53-64-34-22-26-38-68(64)75/h21-40,45-48,53-62,71-74H,5-20,41-44,49-52H2,1-4H3
• InChIKey: SFQVQHMJOHQWLA-UHFFFAOYSA-N
• XLogP: 27.76
• TPSA: 251.72 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 26
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1776.07
LogP ≤ 5	27.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7,36-bis(2-anthracen-9-ylethyl)-59,63,67,71-tetrahexyl-2,12,16,27,31,41,45,56-octaoxa-4,7,10,18,25,33,36,39,47,54-decazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17,19,21,23,25,28,30(64),32,34(38),39,42(62),43,46,48,50,52,54,57(73),58(74),60,65,68-octacosaene-6,8,35,37-tetrone?

The IUPAC name of 7,36-bis(2-anthracen-9-ylethyl)-59,63,67,71-tetrahexyl-2,12,16,27,31,41,45,56-octaoxa-4,7,10,18,25,33,36,39,47,54-decazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17,19,21,23,25,28,30(64),32,34(38),39,42(62),43,46,48,50,52,54,57(73),58(74),60,65,68-octacosaene-6,8,35,37-tetrone (CID 45141091) is 7,36-bis(2-anthracen-9-ylethyl)-59,63,67,71-tetrahexyl-2,12,16,27,31,41,45,56-octaoxa-4,7,10,18,25,33,36,39,47,54-decazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17,19,21,23,25,28,30(64),32,34(38),39,42(62),43,46,48,50,52,54,57(73),58(74),60,65,68-octacosaene-6,8,35,37-tetrone.

What is the SMILES notation for 7,36-bis(2-anthracen-9-ylethyl)-59,63,67,71-tetrahexyl-2,12,16,27,31,41,45,56-octaoxa-4,7,10,18,25,33,36,39,47,54-decazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17,19,21,23,25,28,30(64),32,34(38),39,42(62),43,46,48,50,52,54,57(73),58(74),60,65,68-octacosaene-6,8,35,37-tetrone?

The canonical SMILES for 7,36-bis(2-anthracen-9-ylethyl)-59,63,67,71-tetrahexyl-2,12,16,27,31,41,45,56-octaoxa-4,7,10,18,25,33,36,39,47,54-decazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17,19,21,23,25,28,30(64),32,34(38),39,42(62),43,46,48,50,52,54,57(73),58(74),60,65,68-octacosaene-6,8,35,37-tetrone is CCCCCCC1c2cc3c4cc2Oc2nc5c(nc2Oc2cc6c(cc21)C(CCCCCC)c1cc2c(cc1Oc1nc7ccccc7nc1O6)Oc1nc6c(nc1Oc1cc(c(cc1C2CCCCCC)C3CCCCCC)Oc1nc2ccccc2nc1O4)C(=O)N(CCc1c2ccccc2cc2ccccc12)C6=O)C(=O)N(CCc1c2ccccc2cc2ccccc12)C5=O.

What is the InChIKey of 7,36-bis(2-anthracen-9-ylethyl)-59,63,67,71-tetrahexyl-2,12,16,27,31,41,45,56-octaoxa-4,7,10,18,25,33,36,39,47,54-decazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17,19,21,23,25,28,30(64),32,34(38),39,42(62),43,46,48,50,52,54,57(73),58(74),60,65,68-octacosaene-6,8,35,37-tetrone?

The InChIKey is SFQVQHMJOHQWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C112H98N10O12/c1-5-9-13-17-41-71-77-55-81-73(43-19-15-11-7-3)83-57-79-72(42-18-14-10-6-2)80-58-84-74(44-20-16-12-8-4)82-56-78(71)90-60-94(82)132-106-108(120-100-98(118-106)110(124)122(112(100)126)52-50-76-69-39-27-23-35-65(69)54-66-36-24-28-40-70(66)76)134-96(84)62-92(80)130-104-103(115-87-47-31-32-48-88(87)116-104)129-91(79)61-95(83)133-107-105(131-93(81)59-89(77)127-101-102(128-90)114-86-46-30-29-45-85(86)113-101)117-97-99(119-107)111(125)121(109(97)123)51-49-75-67-37-25-21-33-63(67)53-64-34-22-26-38-68(64)75/h21-40,45-48,53-62,71-74H,5-20,41-44,49-52H2,1-4H3.

What are the key properties of 7,36-bis(2-anthracen-9-ylethyl)-59,63,67,71-tetrahexyl-2,12,16,27,31,41,45,56-octaoxa-4,7,10,18,25,33,36,39,47,54-decazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17,19,21,23,25,28,30(64),32,34(38),39,42(62),43,46,48,50,52,54,57(73),58(74),60,65,68-octacosaene-6,8,35,37-tetrone?

7,36-bis(2-anthracen-9-ylethyl)-59,63,67,71-tetrahexyl-2,12,16,27,31,41,45,56-octaoxa-4,7,10,18,25,33,36,39,47,54-decazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17,19,21,23,25,28,30(64),32,34(38),39,42(62),43,46,48,50,52,54,57(73),58(74),60,65,68-octacosaene-6,8,35,37-tetrone has a molecular weight of 1776.07 g/mol, XLogP of 27.76, 26 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 7,36-bis(2-anthracen-9-ylethyl)-59,63,67,71-tetrahexyl-2,12,16,27,31,41,45,56-octaoxa-4,7,10,18,25,33,36,39,47,54-decazaheptadecacyclo[55.15.1.158,72.03,11.05,9.013,70.015,68.017,26.019,24.028,66.030,64.032,40.034,38.042,62.044,60.046,55.048,53]tetraheptaconta-1(72),3,5(9),10,13(70),14,17,19,21,23,25,28,30(64),32,34(38),39,42(62),43,46,48,50,52,54,57(73),58(74),60,65,68-octacosaene-6,8,35,37-tetrone is sourced from PubChem (CID 45141091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).