10,23-dibromo-13,13,26,26-tetraoctyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene

C52H72Br2N4O2 — CID 176857017

IUPAC10,23-dibromo-13,13,26,26-tetraoctyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc3c(cc2-c2c1cc(Br)c1nonc21)C(CCCCCCCC)(CCCCCCCC)c1cc(Br)c2nonc2c1-3
InChIInChI=1S/C52H72Br2N4O2/c1-5-9-13-17-21-25-29-51(30-26-22-18-14-10-6-2)39-33-38-40(34-37(39)45-41(51)35-43(53)47-49(45)57-59-55-47)52(31-27-23-19-15-11-7-3,32-28-24-20-16-12-8-4)42-36-44(54)48-50(46(38)42)58-60-56-48/h33-36H,5-32H2,1-4H3
InChIKeyOFFXQVFPIUPBPS-UHFFFAOYSA-N
MW944.98 g/mol
LogP17.82
Rot. Bonds28

About 10,23-dibromo-13,13,26,26-tetraoctyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene

10,23-dibromo-13,13,26,26-tetraoctyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene (PubChem CID 176857017) has the molecular formula C52H72Br2N4O2 and a molecular weight of 944.98 g/mol. Its IUPAC name is 10,23-dibromo-13,13,26,26-tetraoctyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene.

Molecular Properties

Compound Name10,23-dibromo-13,13,26,26-tetraoctyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
PubChem CID176857017
Molecular FormulaC52H72Br2N4O2
Molecular Weight944.98 g/mol
Exact Mass942.40
IUPAC Name10,23-dibromo-13,13,26,26-tetraoctyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
SMILESCCCCCCCCC1(CCCCCCCC)c2cc3c(cc2-c2c1cc(Br)c1nonc21)C(CCCCCCCC)(CCCCCCCC)c1cc(Br)c2nonc2c1-3
InChIInChI=1S/C52H72Br2N4O2/c1-5-9-13-17-21-25-29-51(30-26-22-18-14-10-6-2)39-33-38-40(34-37(39)45-41(51)35-43(53)47-49(45)57-59-55-47)52(31-27-23-19-15-11-7-3,32-28-24-20-16-12-8-4)42-36-44(54)48-50(46(38)42)58-60-56-48/h33-36H,5-32H2,1-4H3
InChIKeyOFFXQVFPIUPBPS-UHFFFAOYSA-N
XLogP17.82
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds28
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.98
LogP ≤ 517.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 10,23-dibromo-13,13,26,26-tetraoctyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene with MolForge

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Related Compounds

10,23-dibromo-13,13,26,26-tetrakis-decyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
CID 176857868
10,23-dibromo-13,13,26,26-tetraoctyl-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
CID 176857540
10-bromo-13,13,26,26-tetradodecyl-23-iodo-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
CID 176857847
13,13,26,26-tetra(tetradecyl)-10,23-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
CID 176857439
8,30-dibromo-19,19-dimethyl-5,5,33,33-tetraoctylnonacyclo[18.15.0.02,18.04,16.06,15.09,14.022,34.023,32.024,29]pentatriaconta-1(35),2,4(16),6(15),7,9,11,13,17,20,22(34),23(32),24,26,28,30-hexadecaene
CID 122519503
13,13,26,26-tetraheptyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene
CID 176857151
2,15-difluoro-13,13,26,26-tetrahexyl-10,23-dimethyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene
CID 176857602
10,23-dibromo-13,13,26,26-tetrakis-decyl-2,15-difluoro-7,20-diselena-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene
CID 176857640
2,15-difluoro-10,23-diiodo-13,13,26,26-tetra(tetradecyl)-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene
CID 176857343
tributyl-(13,13,26,26-tetradodecyl-23-tributylstannyl-7,20-dithia-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaen-10-yl)stannane
CID 176857334
13,13,26,26-tetrakis-decyl-2,15-difluoro-10,23-diiodo-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1,3(14),4(12),5,8,10,15,17(25),18,21,23-undecaene
CID 176857089
2,7-dibromo-9-heptyl-9-hexylfluorene
CID 170123395

Frequently Asked Questions

What is the IUPAC name of 10,23-dibromo-13,13,26,26-tetraoctyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene?
The IUPAC name of 10,23-dibromo-13,13,26,26-tetraoctyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene (CID 176857017) is 10,23-dibromo-13,13,26,26-tetraoctyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene.
What is the SMILES notation for 10,23-dibromo-13,13,26,26-tetraoctyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene?
The canonical SMILES for 10,23-dibromo-13,13,26,26-tetraoctyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene is CCCCCCCCC1(CCCCCCCC)c2cc3c(cc2-c2c1cc(Br)c1nonc21)C(CCCCCCCC)(CCCCCCCC)c1cc(Br)c2nonc2c1-3.
What is the InChIKey of 10,23-dibromo-13,13,26,26-tetraoctyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene?
The InChIKey is OFFXQVFPIUPBPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H72Br2N4O2/c1-5-9-13-17-21-25-29-51(30-26-22-18-14-10-6-2)39-33-38-40(34-37(39)45-41(51)35-43(53)47-49(45)57-59-55-47)52(31-27-23-19-15-11-7-3,32-28-24-20-16-12-8-4)42-36-44(54)48-50(46(38)42)58-60-56-48/h33-36H,5-32H2,1-4H3.
What are the key properties of 10,23-dibromo-13,13,26,26-tetraoctyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene?
10,23-dibromo-13,13,26,26-tetraoctyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene has a molecular weight of 944.98 g/mol, XLogP of 17.82, 28 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10,23-dibromo-13,13,26,26-tetraoctyl-7,20-dioxa-6,8,19,21-tetrazaheptacyclo[14.10.0.03,14.04,12.05,9.017,25.018,22]hexacosa-1(16),2,4(12),5,8,10,14,17(25),18,21,23-undecaene is sourced from PubChem (CID 176857017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).