2,3,9,10-tetrabromo-6,13-bis(2-decyltetracosyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

C82H138Br4N2O4 — CID 101499926

IUPAC2,3,9,10-tetrabromo-6,13-bis(2-decyltetracosyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
SMILESCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)c2c(Br)c(Br)c3c4c(c(Br)c(Br)c(c24)C1=O)C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCC)C3=O
InChIInChI=1S/C82H138Br4N2O4/c1-5-9-13-17-21-25-27-29-31-33-35-37-39-41-43-45-47-51-55-59-63-67(61-57-53-49-23-19-15-11-7-3)65-87-79(89)71-69-70-73(77(85)75(71)83)81(91)88(82(92)74(70)78(86)76(84)72(69)80(87)90)66-68(62-58-54-50-24-20-16-12-8-4)64-60-56-52-48-46-44-42-40-38-36-34-32-30-28-26-22-18-14-10-6-2/h67-68H,5-66H2,1-4H3
InChIKeyDMKBWWKUEMSPOB-UHFFFAOYSA-N
MW1535.63 g/mol
LogP29.80
Rot. Bonds64

About 2,3,9,10-tetrabromo-6,13-bis(2-decyltetracosyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone

2,3,9,10-tetrabromo-6,13-bis(2-decyltetracosyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (PubChem CID 101499926) has the molecular formula C82H138Br4N2O4 and a molecular weight of 1535.63 g/mol. Its IUPAC name is 2,3,9,10-tetrabromo-6,13-bis(2-decyltetracosyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone.

Molecular Properties

Compound Name2,3,9,10-tetrabromo-6,13-bis(2-decyltetracosyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
PubChem CID101499926
Molecular FormulaC82H138Br4N2O4
Molecular Weight1535.63 g/mol
Exact Mass1530.74
IUPAC Name2,3,9,10-tetrabromo-6,13-bis(2-decyltetracosyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
SMILESCCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)c2c(Br)c(Br)c3c4c(c(Br)c(Br)c(c24)C1=O)C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCC)C3=O
InChIInChI=1S/C82H138Br4N2O4/c1-5-9-13-17-21-25-27-29-31-33-35-37-39-41-43-45-47-51-55-59-63-67(61-57-53-49-23-19-15-11-7-3)65-87-79(89)71-69-70-73(77(85)75(71)83)81(91)88(82(92)74(70)78(86)76(84)72(69)80(87)90)66-68(62-58-54-50-24-20-16-12-8-4)64-60-56-52-48-46-44-42-40-38-36-34-32-30-28-26-22-18-14-10-6-2/h67-68H,5-66H2,1-4H3
InChIKeyDMKBWWKUEMSPOB-UHFFFAOYSA-N
XLogP29.80
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds64
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001535.63
LogP ≤ 529.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,3,9,10-tetrabromo-6,13-bis(2-decyltetracosyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone with MolForge

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Related Compounds

2,3,9,10-tetrabromo-6,13-bis(2-ethylhexyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 70653710
2,9-dibromo-6,13-bis(2-hexyloctyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone
CID 139034530
CID 71659040
CID 71659040
4,9-dibromo-16-(2-decyltetradecyl)-3,10-dithia-16-azapentacyclo[10.7.0.02,6.07,11.014,18]nonadeca-1(19),2(6),4,7(11),8,12,14(18)-heptaene-15,17-dione
CID 102498716
4-[9-(4-formylphenyl)-6,13-bis(2-octyldodecyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-2-yl]benzaldehyde
CID 102235855
1,4-bis[5-(5-bromothiophen-2-yl)thiophen-2-yl]-2,5-bis(2-decyltetradecyl)pyrrolo[3,4-c]pyrrole-3,6-dione
CID 58098315
5-(2-hexyldecyl)-1,3-dithiophen-2-ylthieno[3,4-c]pyrrole-4,6-dione
CID 142734903
2-(2-hexyldecyl)-6,7-dinitrobenzo[de]isoquinoline-1,3-dione
CID 139255366
1,3-bis(5-bromo-6-hexylthieno[3,2-b]thiophen-2-yl)-5-(2-hexyldecyl)thieno[3,4-c]pyrrole-4,6-dione
CID 118625918
14,32-bis(2-decyltetradecyl)-5,23-diphenyl-3,7,14,21,25,32-hexazaundecacyclo[28.6.2.29,12.02,26.04,24.06,22.08,20.010,19.011,16.027,37.034,38]tetraconta-1(37),2(26),3,5,7,9,11,16,18,20,22,24,27,29,34(38),35,39-heptadecaene-13,15,31,33-tetrone
CID 126628656
2,3-dibromo-6,13-dipentyl-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8(16),9,11(15)-pentaene-5,7,12,14-tetrone
CID 44549418
4,7-bis(5-bromo-6-octylthieno[3,2-b]thiophen-2-yl)-2-(2-butyloctyl)isoindole-1,3-dione
CID 142749692

Frequently Asked Questions

What is the IUPAC name of 2,3,9,10-tetrabromo-6,13-bis(2-decyltetracosyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The IUPAC name of 2,3,9,10-tetrabromo-6,13-bis(2-decyltetracosyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone (CID 101499926) is 2,3,9,10-tetrabromo-6,13-bis(2-decyltetracosyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone.
What is the SMILES notation for 2,3,9,10-tetrabromo-6,13-bis(2-decyltetracosyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The canonical SMILES for 2,3,9,10-tetrabromo-6,13-bis(2-decyltetracosyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone is CCCCCCCCCCCCCCCCCCCCCCC(CCCCCCCCCC)CN1C(=O)c2c(Br)c(Br)c3c4c(c(Br)c(Br)c(c24)C1=O)C(=O)N(CC(CCCCCCCCCC)CCCCCCCCCCCCCCCCCCCCCC)C3=O.
What is the InChIKey of 2,3,9,10-tetrabromo-6,13-bis(2-decyltetracosyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
The InChIKey is DMKBWWKUEMSPOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H138Br4N2O4/c1-5-9-13-17-21-25-27-29-31-33-35-37-39-41-43-45-47-51-55-59-63-67(61-57-53-49-23-19-15-11-7-3)65-87-79(89)71-69-70-73(77(85)75(71)83)81(91)88(82(92)74(70)78(86)76(84)72(69)80(87)90)66-68(62-58-54-50-24-20-16-12-8-4)64-60-56-52-48-46-44-42-40-38-36-34-32-30-28-26-22-18-14-10-6-2/h67-68H,5-66H2,1-4H3.
What are the key properties of 2,3,9,10-tetrabromo-6,13-bis(2-decyltetracosyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone?
2,3,9,10-tetrabromo-6,13-bis(2-decyltetracosyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone has a molecular weight of 1535.63 g/mol, XLogP of 29.80, 64 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,9,10-tetrabromo-6,13-bis(2-decyltetracosyl)-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1,3,8,10,15-pentaene-5,7,12,14-tetrone is sourced from PubChem (CID 101499926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).